Publikationsliste für
Peter Blaha
E165 - Institut für Materialchemie
als Autorin / Autor bzw. wesentlich beteiligte Person
558 Datensätze (2002 - 2022)
Bücher und Buch-Herausgaben
J. Luitz, C. Hébert, K. Weinmeier, P. Blaha, C. Ambrosch-Draxl, P. Schattschneider (Hrg.):
"DFTEM 2006, bringing together tow communities - International Conference on Density Functional Theory and Transmission Electron Microscopy";
Editio Amici - Physicae et chimicae solidorum amici,
2006,
ISBN: 978-3-902548-00-9.
J. Luitz, C. Hebert, K. Weinmeier, P. Blaha, C. Ambrosch-Draxl, P. Schattschneider (Hrg.):
"Proceedings of the International Conference on DFT + TEM 2006";
DFTEM 2006,
Wien,
2006,
ISBN: 3-902548-00-2.
Zeitschriftenartikel
P. Blaha, H. Chermette:
"Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday";
Computation,
10
(2022),
S. 78.
J. Doumont, F. Tran, P. Blaha:
"Implementation of self-consistent MGGA functionals in augmented plane wave based methods";
Physical Review B,
105
(2022),
S. 195138.
O. Rubel, P. Blaha:
"Length-Gauge Optical Matrix Elements in WIEN2k";
Computation,
10
(2022),
S. 22.
H. Saini, M. Laurien, P. Blaha, O. Rubel:
"WloopPHI: A tool for ab initio characterization of Weyl semimetals";
Computer Physics Communications,
270
(2022),
S. 108147.
K. Belbase, A. Tröster, P. Blaha:
"Stress tensor in the linearized augmented plane wave method";
Physical Review B,
104
(2021),
S. 174113.
Sami Dzsaber, X. Yan, M. Taupin, Gaku Eguchi, A. Prokofiev, T. Shiroka, P. Blaha, O. Rubel, S. Grefe, H. Lai, Q. Si, S. Paschen:
"Giant spontaneous Hall effect in a nonmagnetic Weyl-Kondo semimetal";
PNAS - Proceedings of the National Academy of Sciences of the United States of America,
118
(2021),
S. e2013386118.
S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha, A. Tröster:
"First-principles self-consistent phonon approach to the study of the vibrational propertiesand structural phase transition of BaTiO3";
Physical Review B,
103
(2021),
S. 094108.
W. Fuhrman, A. Sidorenko, J. Hänel, H. Winkler, A. Prokofiev, J. Rodriguez-Rivera, Y. Qiu, P. Blaha, Q. Si, C. Broholm, S. Paschen:
"Pristine quantum criticality in a Kondo semimetal";
Science Advances,
7
(2021),
S. eabf9134.
L. Kalantari, F. Tran, P. Blaha:
"Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems";
Physical Review B,
104
(2021),
S. 155127.
L. Kalantari, F. Tran, P. Blaha:
"Density Functional Theory Study of Metal and Metal-Oxide Nucleation and Growth on the Anatase TiO2(101) Surface";
Computation,
9
(2021),
S. 125.
J. Lizion, A. Piarristeguy, R. Laskowski, P. Blaha, R. Escalier, M. Menetrier, A. Pradel, G. Silly:
"125Te NMR for structural investigations in phase change materials: Optimization of experimental conditions coupled to NMR shift prediction";
Solid State Nuclear Magnetic Resonance,
115
(2021),
S. 101751.
F. Murphy-Armando, M. Brehm, P. Steindl, M. Lusk, T. Fromherz, K. Schwarz, P. Blaha:
"Light emission from direct band gap germanium containing split-interstitial defects";
Physical Review B,
103
(2021),
S. 085310.
A. Patra, S. Jana, F. Tran, L. Kalantari, J. Doumont, P. Blaha:
"Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals";
Journal of Physical Chemistry C,
125
(2021),
S. 11206
- 11215.
O. Rubel, F. Tran, X. Rocquefelte, P. Blaha:
"Perturbation approach to ab initio effective mass calculations";
Computer Physics Communications,
261
(2021),
S. 107648.
J. Schubert, L. Kalantari, A. Lechner, A. Giesriegl, S. Nandan, P. Ayala Leiva, S. Kashiwaya, M. Sauer, A. Foelske-Schmitz, J. Rosén, P. Blaha, A. Cherevan, D. Eder:
"Elucidating the formation and active state of Cu co-catalysts for photocatalytic hydrogen evolution";
Journal of Materials Chemistry A,
36
(2021),
S. 21958
- 21971.
F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M. Marquez, A. Patra, S. Jana, P. Samal:
"Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals";
Journal of Chemical Physics,
155
(2021),
S. 104103.
S. Alam, D. Banerjee, T. Bhattacharjee, P. Blaha, D. Kumar, A. Saha, M. Saha Sarka, S. Sarkar, S. Das:
"Measurement of electric quadrupole moment in neutron rich 131,132I";
European Physical Journal A,
56
(2020),
S. 269.
P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen, L. Marks:
"WIEN2k: An APW+lo program for calculating the properties of solids";
Journal of Chemical Physics,
152
(2020),
S. 074101.
W. Fuhrmann, A. Sidorenko, J. Hänel, H. Winkler, A. Prokofiev, J. Rodriguez-Rivera, P. Blaha, Q. Si, S. Paschen:
"Pristine quantum criticality in a Kondo semimetal";
Condensed Matter Strongly Correlated Electrons,
2007
(2020),
09460v1;
16 S.
S. Khan, M. Vondracek, P. Blaha, K. Horakova, J. Minar, O. Sipr, V. Chab:
"Local geometry around B atoms in B/Si(1 1 1) from polarized x-ray absorption spectroscopy";
Journal of Physics: Condensed Matter,
32
(2020),
S. 045901.
X. Li, Verena Pramhaas, Ch. Rameshan, P. Blaha, G. Rupprechter:
"Coverage-induced orientation change: CO on Ir(111) monitored by polarization-dependent sum frequency generation spectroscopy and density functional theory";
Journal of Physical Chemistry C,
124
(2020),
S. 18102
- 18111.
L. Lindenthal, R. Rameshan, H. Summerer, T. Ruh, J. Popovic, A. Nenning, S. Löffler, A.K. Opitz, P. Blaha, Ch. Rameshan:
"Modifying the Surface Structure of Perovskite-Based Catalysts by Nanoparticle Exsolution";
Catalysts,
10
(2020),
S. 268.
L. Lindenthal, T. Ruh, R. Rameshan, H. Summerer, A. Nenning, C. Herzig, S. Löffler, A. Limbeck, A.K. Opitz, P. Blaha, Ch. Rameshan:
"Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles";
Acta Crystallographica Section B,
B76
(2020),
S. 1055
- 1070.
F. Tran, G. Baudesson, J. Carrete, G.K.H. Madsen, P. Blaha, K. Schwarz, D.J. Singh:
"Shortcomings of meta-GGA functionals when describing magnetism";
Physical Review B,
102
(2020),
S. 024407.
A. Tröster, W. Schranz, S. Ehsan, K. Belbase, P. Blaha:
"Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF3";
Crystals,
10
(2020),
S. 124.
M. Bagheri, P. Blaha:
"DFT calculations of energy dependent XPS valence band spectra";
Journal of Electron Spectroscopy and Related Phenomena,
230
(2019),
S. 1
- 9.
J. Doumont, F. Tran, P. Blaha:
"Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides";
Physical Review B,
99
(2019),
S. 115101.
Sami Dzsaber, X. Yan, M. Taupin, Gaku Eguchi, A. Prokofiev, T. Shiroka, P. Blaha, O. Rubel, S.E. Grefe, H.-H. Lai, Q. Si, S. Paschen:
"Giant spontaneous Hall effect in a nonmagnetic Weyl-Kondo semimetal";
Condensed Matter Strongly Correlated Electrons,
8 Oct 2019
(2019),
1811.02819;
S. 1
- 18.
P. Kovacs, F. Tran, P. Blaha, G.K.H. Madsen:
"Comparative study of the PBE and SCAN functionals: The particular case of alkali metals";
Journal of Chemical Physics,
150
(2019),
S. 164119.
F. Tran, J. Doumont, P. Blaha, M. Marques, S. Botti, A. Bartok:
"On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy";
Journal of Chemical Physics,
151
(2019),
S. 16102.
F. Tran, J. Doumont, L. Kalantari, A. Huran, M. Marques, P. Blaha:
"Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions";
Journal of Applied Physics,
126
(2019),
S. 110902.
F. Tran, L. Kalantari, B. Traore, X. Rocquefelte, P. Blaha:
"Nonlocal van der Waals functionals for solids: Choosing an appropriate one";
Physical Review Materials,
3
(2019),
S. 063602.
J. Zdenek, F. Kraushofer, M. Bichler, J. Balajka, J. Hulva, J. Pavelec, I. Sokolovic, M. Müllner, M. Setvin, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
"Partially Dissociated Water Dimers at the Water−Hematite Interface";
ACS Energy Letters,
4
(2019),
S. 390
- 396.
T. Dörr, L. Deilmann, G.M. Haselmann, A. Cherevan, Z. Peng, P. Blaha, P. De Oliveira, T. Kraus, D. Eder:
"Ordered Mesoporous TiO2 Gyroids: Effects of Pore Architecture and Nb‐Doping on Photocatalytic Hydrogen Evolution under UV and Visible Irradiation";
Advanced Energy Materials,
1
(2018),
S. 1802566.
S. Ehsan, A. Tröster, F. Tran, P. Blaha:
"DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF3";
Physical Review Materials,
2
(2018),
S. 093610.
J. Evers, B. Krumm, Q. Axthammer, J. Martens, P. Blaha, F. Steemann, T. Reith, T. Klapötke:
"Molecular Structure of Isocyanic Acid, HNCO, the Imide of Carbon Dioxide";
Journal of Physical Chemistry A,
122
(2018),
S. 3287
- 3292.
F. Karsai, M. Humer, E. Flage-Larsen, P. Blaha, G. Kresse:
"Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride";
Physical Review B,
98
(2018),
S. 235205.
F. Kraushofer, Z. Jakub, M. Bichler, J. Hulva, P. Drmota, M. Weinold, M. Schmid, M. Setvin, U. Diebold, P. Blaha, G. Parkinson:
"Atomic-Scale Structure of the Hematite α-Fe2O3(1102) "R-Cut" Surface";
The Journal of Physical Chemistry C,
122
(2018),
S. 1657
- 1669.
D. Müller, C. Knoll, T. Ruh, W. Artner, Jan Welch, H. Peterlik, E. Eitenberger, G. Friedbacher, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
"Calcium Doping Facilitates Water Dissociation in Magnesium Oxide";
Advanced Sustainable Systems,
2
(2018),
1;
S. 17000961
- 17000966.
D. Müller, C. Knoll, T. Ruh, W. Artner, Jan Welch, H. Peterlik, E. Eitenberger, G. Friedbacher, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
"Thermochemical Energy Storage: Calcium Doping Facilitates Water Dissociation in Magnesium Oxide (Adv. Sustainable Syst. 1/2018)";
Advanced Sustainable Systems,
2
(2018),
1.
F. Tran, P. Blaha:
"Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density";
Physical Review Materials,
2
(2018),
S. 120801(R).
F. Tran, S. Ehsan, P. Blaha:
"Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement";
Physical Review Materials,
2
(2018),
S. 023802.
F. Tran, P. Kovacs, L. Kalantari, G.K.H. Madsen, P. Blaha:
"Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids";
Journal of Chemical Physics,
149
(2018),
S. 144105.
H. Yang, J. Gaudet, A. Aczel, D. Graf, P. Blaha, B. Gaulin, F. Tafti:
"Interplay of magnetism and transport in HoBi";
Physical Review B,
98
(2018),
S. 045136.
T. Das, X. Rocquefelte, R. Laskowski, L. Lajaunie, S. Jobic, P. Blaha, K. Schwarz:
"Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material";
Chemistry of Materials,
29
(2017),
S. 3380
- 3386.
G. de Wijs, R. Laskowski, P. Blaha, R. Havenith, G. Kresse, M. Marsman:
"NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations";
Journal of Chemical Physics,
146
(2017),
S. 064115.
L. Kalantari, P. Blaha, K. Khoo, R. Laskowski:
"Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds";
Journal of Physical Chemistry C,
121
(2017),
S. 28454
- 28461.
F. Karsai, F. Tran, P. Blaha:
"On the importance of local orbitals using second energy derivatives for d and f electrons";
Computer Physics Communications,
220
(2017),
S. 230
- 238.
S. Khan, J. Minar, H. Ebert, P. Blaha, O. Sipr:
"Local environment effects in the magnetic properties and electronic structure of disordered FePt";
Physical Review B,
95
(2017),
S. 014408.
K. Khoo, R. Laskowski, P. Blaha:
"Computational Study of Al and Sc NMR Shielding in Metallic ScTT′Al Heusler Phases";
Journal of Physical Chemistry C,
121
(2017),
S. 12398
- 12406.
R. Laskowski, K. Khoo, F. Haarmann, P. Blaha:
"Computational Study of Ga NMR Shielding in Metallic Gallides";
The Journal of Physical Chemistry C,
121
(2017),
S. 753
- 760.
F. Tran, P. Blaha:
"Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory";
Journal of Physical Chemistry A,
121
(2017),
S. 3318
- 3325.
F. Tran, J. Stelzl, D. Koller, T. Ruh, P. Blaha:
"Simple way to apply nonlocal van der Waals functionals within all-electron methods";
Physical Review B,
96
(2017),
S. 054103.
A. Tröster, S. Ehsan, K. Belbase, P. Blaha, J. Kreisel, W. Schranz:
"Finite-strain Landau theory applied to the high-pressure phase transition of lead titanate";
Physical Review B,
95
(2017),
S. 064111.
E. Assmann, P. Wissgott, J. Kunes, A. Toschi, P. Blaha, K. Held:
"woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement";
Computer Physics Communications,
202
(2016),
S. 1
- 11.
R. Bliem, J. van der Hoeven, J. Hulva, J. Pavelec, O. Gamba Vasquez, P. de Jongh, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
"Dual role of CO in the stability of subnano Pt clusters at the Fe3O4(001) surface";
PNAS,
113
(2016),
S. 8921
- 8926.
D. Erbahar, T. Susi, X. Rocquefelte, C. Bittencourt, M. Scardamaglia, P. Blaha, P. Guttmann, G. Rotas, N. Tagmatarchis, X. Zhu, P Hitchcock, P Ewels:
"Spectromicroscopy of C60 and azafullerene C59N: Identifying surface adsorbed water";
Scientific Reports,
6
(2016),
S. 35605.
R. Gargallo-Caballero, L. Martin-Garcia, A. Quesada, C. Granados-Miralles, M. Foerster, L. Aballe, R. Bliem, G. Parkinson, P. Blaha, J. Marco, J. de la Figuera:
"Co on Fe3O4(001): Towards precise control of surface properties";
Journal of Chemical Physics,
144
(2016),
S. 094704.
H. Jiang, P. Blaha:
"GW with linearized augmented plane waves extended by high-energy local orbitals";
Physical Review B,
93
(2016),
S. 115203.
S. Khan, P. Blaha, H. Ebert, J. Minar, O. Sipr:
"Magnetocrystalline anisotropy of FePt: A detailed view";
Physical Review B,
94
(2016),
S. 144436.
W. Khan, S. Betzler, O. Sipr, J. Ciston, P. Blaha, C. Scheu, J. Minar:
"Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes";
Journal of Physical Chemistry C,
120
(2016),
S. 23329
- 23338.
J. Kreutzer, P. Blaha, U. Schubert:
"Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)12 clusters";
Computational and Theoretical Chemistry,
1084
(2016),
S. 162
- 168.
K. Lejaeghere, P. Blaha, K. Schwarz, P. Thunström et al.:
"Reproducibility in density functional theory calculations of solids";
Science,
351
(2016),
S. aad3000.
F. Tran, P. Blaha, M. Betzinger, S. Blügel:
"Approximations to the exact exchange potential: KLI versus semilocal";
Physical Review B,
94
(2016),
S. 165149.
F. Tran, J. Stelzl, P. Blaha:
"Rungs 1 to 4 of DFT Jacob´s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids";
Journal of Chemical Physics,
144
(2016),
S. 204120.
K. Virdi, Y. Kauffmann, C. Ziegler, P. Ganter, P. Blaha, B. Lotsch, W. Kaplan, C. Scheu:
"Band Gap Extraction from Individual Two-Dimensional Perovskite Nanosheets Using Valence Electron Energy Loss Spectroscopy";
The Journal of Physical Chemistry C,
120
(2016),
S. 11170
- 11179.
Z. Wang, A. Loon, A. Subramanian, S. Gerhold, E. McDermott, J. Enterkin, M. Hieckel, B. Russell, R. Green, A. Moewes, J. Guo, P. Blaha, M. Castell, U. Diebold, L. Marks:
"Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate";
Nano Letters,
16
(2016),
S. 2407
- 2412.
P. Bazylevski, V. Nguyen, R. Bauer, A. Hunt, E. McDermott, B. Leedahl, A. Kukharenko, E. Kurmaev, P. Blaha, A. Moewes, Y. Lee, G. Chang:
"Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation";
Scientific Reports,
5
(2015),
S. 15380.
R. Bliem, J. Pavelec, O. Gamba Vasquez, E. McDermott, Z. Wang, S. Gerhold, M. Wagner, J. Osiecki, K. Schulte, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
"Adsorption and incorporation of transition metals at the magnetite Fe3O4(001) surface";
Physical Review B,
92
(2015),
S. 075440.
R. Laskowski, P. Blaha:
"NMR Shielding in Metals Using the Augmented Plane Wave Method";
Journal of Physical Chemistry C,
119
(2015),
S. 19390
- 19396.
R. Laskowski, P. Blaha:
"Understanding of 33S NMR Shielding in Inorganic Sulfides and Sulfates";
Journal of Physical Chemistry C,
119
(2015),
S. 731
- 740.
L. Lev, J. Krempasky, U. Staub, V. Rogalev, T. Schmitt, M. Shi, P. Blaha, A. Mishchenko, A. Velighzanin, Y. Zubavichus, M. Tsetlin, H. Volfova, J. Braun, J. Minar, V.N. Strocov:
"Fermi Surface of Three-Dimensional La1−xSrxMnO3 Explored by Soft-X-Ray ARPES: Rhombohedral Lattice Distortion and its Effect on Magnetoresistance";
Physical Review Letters,
114
(2015),
S. 237601.
H. Ossmer, C. Slouka, L. Andrejs, P. Blaha, G. Friedbacher, J. Fleig:
"Electrocoloration of donor-doped lead zirconate titanate under DC field stress";
Solid State Ionics,
281
(2015),
S. 49
- 59.
F.P. Tiwald, F. Karsai, R. Laskowski, S. Gräfe, P. Blaha, J. Burgdörfer, L. Wirtz:
"Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides";
Physical Review B,
92
(2015),
S. 144107.
F. Tran, P. Blaha, M. Betzinger, S. Blügel:
"Comparison between exact and semilocal exchange potentials: An all-electron study for solids";
Physical Review B,
91
(2015),
S. 165121.
F. Tran, P. Blaha, K. Schwarz:
"How Close Are the Slater and Becke-Roussel Potentials in Solids?";
Journal of Chemical Theory and Computation,
11
(2015),
S. 4717
- 4726.
A. Asali, P. Toson, P. Blaha, J. Fidler:
"Dependence of Magnetic Anisotropy Energy on c/a Ratio of X2Fe14B (X = Y, Pr, Dy)";
IEEE Transactions on Magnetics,
50
(2014),
11; 7027504.
R. Bliem, R. Kosak, L. Perneczky, Z. Novotny, O. Gamba Vasquez, D. Fobes, Z. Mao, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
"Cluster Nucleation and Growth from a Highly Supersaturated Adatom Phase: Silver on Magnetite";
ACS Nano,
8
(2014),
S. 7531
- 7537.
R. Bliem, E. McDermott, P. Ferstl, M. Setvin, O. Gamba Vasquez, J. Pavelec, M. Schneider, M. Schmid, U. Diebold, P. Blaha, L. Hammer, G. Parkinson:
"Subsurface cation vacancy stabilization of the magnetite (001) surface";
Science,
346
(2014),
S. 1215
- 1218.
F. Karsai, F.P. Tiwald, R. Laskowski, F. Tran, D. Koller, S. Gräfe, J. Burgdörfer, L. Wirtz, P. Blaha:
"F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches";
Physical Review B,
89
(2014),
S. 125429.
R. Laskowski, P. Blaha:
"Calculating NMR chemical shifts using the augmented plane-wave method";
Physical Review B,
89
(2014),
S. 014402.
Z. Li, Y. Li, P. Blaha, N. Kioussis:
"Predicted topological phase transition in the SmS Kondo insulator under pressure";
Physical Review B,
89
(2014),
S. 121117 (R).
D. Rettenwander, P. Blaha, R. Laskowski, K. Schwarz, P. Bottke, M. Wilkening, C. Geiger, G. Amthauer:
"DFT Study of the Role of Al3+ in the Fast Ion-Conductor Li7-3xAll3+xLa3Zr2O12 Garnet";
Chemistry of Materials,
26
(2014),
S. 2617
- 2623.
C. Seibel, A. Nuber, H. Bentmann, M. Mulazzi, P. Blaha, G. Sangiovanni, F. Reinert:
"Quantized electronic fine structure with large anisotropy in ferromagnetic Fe films";
Physical Review B,
90
(2014),
S. 035136.
F. Tran, F. Karsai, P. Blaha:
"Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods";
Physical Review B,
89
(2014),
S. 155106.
A. Tröster, W. Schranz, F. Karsai, P. Blaha:
"Fully Consistent Finite-Strain Landau Theory for High-Pressure Phase Transitions";
Physical Review X,
4
(2014),
S. 031010.
E. Assmann, P. Blaha, R. Laskowski, K. Held, S. Okamoto, G. Sangiovanni:
"Oxide Heterostructures for Efficient Solar Cells";
Physical Review Letters,
110
(2013),
S. 078701.
A. Botana, V. Pardo, D. Baldomir, P. Blaha:
"Conducting states caused by a surface electric dipole in CrN(001) very thin films";
Physical Review B,
87
(2013),
S. 075114.
M. Inamdar, M. Kriegisch, A. Sidorenko, H. Müller, A. Prokofiev, P. Blaha, S. Paschen:
"Quantum oscillations in ultra pure PtSn4";
Solid State Phenomena,
194
(2013),
S. 88
- 91.
V. Kahlenberg, L. Perfler, J. Konzett, P. Blaha:
"Structural, Spectroscopic, and Computational Studies on Tl4Si5O12: A Microporous Thallium Silicate";
Inorganic Chemistry,
52
(2013),
S. 8941
- 8949.
D. Koller, P. Blaha, F. Tran:
"Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter";
Journal of Physics: Condensed Matter,
25
(2013),
S. 435503.
R. Laskowski, P. Blaha, F. Tran:
"Assessment of DFT functionals with NMR chemical shifts";
Physical Review B,
87
(2013),
S. 195130.
G. Parkinson, Z. Novotny, G. Argentero, M. Schmid, J. Pavelec, R. Kosak, P. Blaha, U. Diebold:
"Carbon monoxide-induced adatom sintering in a Pd-Fe_{3}O_{4} model catalyst";
Nature Materials,
12
(2013),
S. 724
- 728.
X. Rocquefelte, K. Schwarz, P. Blaha, S. Kumar, J. van den Brink:
"Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide";
Nature Communications,
4
(2013),
S. 2511.
N. Sodre, J. Garcia, L. Assali, P. Gonzales-Ormeno, P. Blaha, H.M. Petrilli, C. Schön:
"Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo-Fe as a test case";
Physica Status Solidi B - Basic Solid State Physics,
250
(2013),
S. 77
- 85.
K. Virdi, Y. Kauffmann, C. Ziegler, P. Ganter, B. Lotsch, W. Kaplan, P. Blaha, C. Scheu:
"Electronic structure of KCa2Nb3O10 as envisaged by density functional theory and valence electron energy loss spectroscopy";
Physical Review B,
87
(2013),
S. 115108.
W. Wang, J. Mariot, M. Richter, O. Heckmann, W. Ndiaye, P. De Padova, A. Taleb-Ibrahimi, P. Le Fevre, F. Bertran, F. Bondino, E. Magnano, J. Krempasky, P. Blaha, C. Cacho, F. Parmigiani, K. Hricovini:
"Fe t2g band dispersion and spin polarization in thin films of Fe3O4(0 0 1)/MgO(0 0 1): Half-metallicity of magnetite revisited";
Physical Review B,
87
(2013),
S. 085118.
L. Winterfeld, L. Agapito, Y. Li, N. Kioussis, P. Blaha, Y. Chen:
"Strain-induced topological insulator phase transition in HgSe";
Physical Review B,
87
(2013),
S. 075143.
A. Botana, F. Tran, V. Pardo, D. Baldomir, P. Blaha:
"Electronic structure of CrN: A comparison between different exchange correlation potentials";
Physical Review B,
85
(2012),
S. 235118.
W. Hetaba, P. Blaha, F. Tran, P. Schattschneider:
"Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential";
Physical Review B,
85
(2012),
S. 205108.
H. Hsu, P. Blaha, R. Wentzcovitch:
"Ferromagnetic insulating state in tensile-strained LaCoO3 thin films from LDA+U calculations";
Physical Review B,
85
(2012),
S. 140404.
E. Kabliman, A. Ruban, P. Blaha, O. Peil, K. Schwarz:
"Ab Initio Study of Lattice Site Occupancies in Binary Phases Using a Single-Site Mean Field Model";
Applied Sciences,
2
(2012),
S. 654
- 668.
H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
"Adsorption of small gold clusters on the h-BN/Rh(111) nanomesh";
Physical Review B,
86
(2012),
S. 155404.
D. Koller, F. Tran, P. Blaha:
"Improving the modified Becke-Johnson exchange potential";
Physical Review B,
85
(2012),
S. 155109.
R. Laskowski, P. Blaha:
"Calculations of NMR chemical shifts with APW-based methods";
Physical Review B,
85
(2012),
S. 035132.
R. Laskowski, P. Blaha:
"Origin of NMR shielding in fluorides";
Physical Review B,
85
(2012),
S. 245117.
L. Ortenzi, I. Mazin, P. Blaha, L. Boeri:
"Accounting for spin fluctuations beyond local spin density approximation in the density functional theory";
Physical Review B,
86
(2012),
S. 064437.
X. Rocquefelte, K. Schwarz, P. Blaha:
"Theoretical investigations of the magnetic exchange interactions in copper(ii) oxides under chemical and physical pressures";
Scientific Reports,
2
(2012),
S. 759.
V.N. Strocov, M. Shi, M. Kobayashi, C. Monney, X. Wang, J. Krempasky, T. Schmitt, L. Patthey, H. Berger, P. Blaha:
"Three-Dimensional Electron Realm in VSe2 by Soft-X-Ray Photoelectron Spectroscopy: Origin of Charge-Density Waves";
Physical Review Letters,
109
(2012),
S. 086401.
F. Tran, D. Koller, P. Blaha:
"Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt";
Physical Review B,
86
(2012),
S. 134406.
P. Blaha:
"Theoretical material science using WIEN2k on the VSC";
ZIDline,
23
(2011),
S. 6
- 7.
P. Haas, F. Tran, P. Blaha, K. Schwarz:
"Construction of an optimal GGA functional for molecules and solids";
Physical Review B,
83
(2011),
S. 205117.
H. Hsu, P. Blaha, M. Cococcioni, R. Wentzcovitch:
"Spin-State Crossover and Hyperfine Interactions of Ferric Iron in MgSiO3 Perovskite";
Physical Review Letters,
106
(2011),
S. 118501.
E. Kabliman, P. Blaha, K. Schwarz, O. Peil, A. Ruban, B. Johansson:
"Configurational thermodynamics of the Fe-Cr σ phase";
Physical Review B,
84
(2011),
S. 184206.
E. Kabliman, P. Blaha, K. Schwarz, A. Ruban, B. Johansson:
"Ab initio-based mean-field theory of the site occupation in the Fe-Cr σ-phase";
Physical Review B,
83
(2011),
S. 092201.
E. Kabliman, A. Ruban, P. Blaha, K. Schwarz:
"The atomic site occupancies in the Fe-Cr σ-phase";
Solid State Phenomena,
170
(2011),
S. 13
- 16.
H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
"Adsorption of gold atoms on the h-BN/Rh(111) nanomesh";
Physical Review B,
84
(2011),
S. 245410.
D. Koller, F. Tran, P. Blaha:
"Merits and limits of the modified Becke-Johnson exchange potential";
Physical Review B,
83
(2011),
S. 195134.
P. Moll, J. Kanter, R. McDonald, F. Balakirev, P. Blaha, K. Schwarz, Z. Bukowski, N. Zhigadlo, S. Katrych, K. Mattenberger, J. Karpinski, B. Batlogg:
"Quantum oscillations of the superconductor LaRu2P2: Comparable mass enhancement λ ~ 1 in Ru and Fe phosphides";
Physical Review B,
84
(2011),
S. 224507.
X. Rocquefelte, K. Schwarz, P. Blaha:
"Comment on ``High-Tc Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide´´";
Physical Review Letters,
107
(2011),
S. 23971.
C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
"An insight into CeO2/Pt(111) interface studied using first-principles density functional theory calculations";
Physical Review B,
84
(2011),
S. 045412.
F. Tran, P. Blaha:
"Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set";
Physical Review B,
83
(2011),
S. 235118.
P. Blaha:
"Calculations of Mössbauer parameters in solids by DFT bandstructure calculations";
Journal of Physics: Conference Series (eingeladen),
217
(2010),
S. 012009.
P. Blaha, H. Hofstätter, O. Koch, R. Laskowski, K. Schwarz:
"Iterative diagonalization in augmented plane wave based methods in electronic structure calculations";
Journal of Computational Physics,
229
(2010),
S. 453
- 460.
P. Haas, F. Tran, P. Blaha, S Pedroza, J.R. da Silva, M. Odashima, K. Capelle:
"Systematic investigation of a family of gradient-dependent functionals for solids";
Physical Review B,
81
(2010),
S. 125136.
H. Hsu, P. Blaha, R. Wentzcovitch, C. Leighton:
"Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations";
Physical Review B,
82
(2010),
S. 100406 (R).
H. Hsu, K. Umemoto, P. Blaha, R. Wentzcovitch:
"Spin states and hyperfine interactions of iron in (Mg,Fe)SiO3 perovskite under pressure";
Earth and Planetary Science Letters,
294
(2010),
S. 19
- 26.
E. Kabliman, P. Blaha, K. Schwarz:
"Ab initio study of stabilization of the misfit layer compound (PbS)1.14TaS2";
Physical Review B,
82
(2010),
S. 125308.
Y. Kim, M. Marsman, G. Kresse, F. Tran, P. Blaha:
"Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors";
Physical Review B,
82
(2010),
S. 205212.
R. Laskowski, P. Blaha:
"Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)";
Physical Review B,
81
(2010),
S. 075418.
R. Laskowski, P. Blaha:
"Understanding the L2,3 x-ray absorption spectra of early 3d transition elements";
Physical Review B,
82
(2010),
S. 205105.
F. Müller, S. Hüfner, H. Sachdev, R. Laskowski, P. Blaha, K. Schwarz:
"Epitaxial growth of hexagonal boron nitride on Ag(111)";
Physical Review B,
82
(2010),
S. 113406.
N. Narayanan, D. Mikhailova, A. Senyshyn, D. Trots, R. Laskowski, P. Blaha, K. Schwarz, H. Fuess, H. Ehrenberg:
"Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskites La2-xSrxCoIrO6 (x=0-2)";
Physical Review B,
82
(2010),
S. 024403.
X. Rocquefelte, M. Whangbo, A. Villesuzanne, S. Jobic, F. Tran, K. Schwarz, P. Blaha:
"Short-range magnetic order and temperature-dependent properties of cupric oxide";
Journal of Physics: Condensed Matter,
22
(2010),
S. 045502.
K. Schwarz, P. Blaha, S. Trickey:
"Electronic structure of solids with WIEN2k";
Molecular Physics (eingeladen),
108
(2010),
S. 3147
- 3166.
P. Haas, F. Tran, P. Blaha:
"Calculation of the lattice constant of solids with semilocal functionals";
Physical Review B,
79
(2009),
S. 085104.
P. Haas, F. Tran, P. Blaha:
"Erratum: Calculation of the lattice constant of solids with semilocal functionals";
Physical Review B,
79
(2009),
S. 209902(E).
P. Haas, F. Tran, P. Blaha, K. Schwarz, R. Laskowski:
"Insight into the performance of GGA functionals for solid-state calculations";
Physical Review B,
80
(2009),
S. 195109.
R. Laskowski, N. Christensen, P. Blaha, B. Palanivel:
"Strong excitonic effects in CuAlO2 delafossite transparent conductive oxides";
Physical Review B,
79
(2009),
S. 165209.
R. Laskowski, T. Gallauner, P. Blaha, K. Schwarz:
"Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/transition metal(111) interfaces";
Journal of Physics: Condensed Matter,
21
(2009),
S. 104210.
L. Marks, N Chiaramonti, F. Tran, P. Blaha:
"The small unit cell reconstructions of SrTiO3(1 1 1)";
Surface Science,
603
(2009),
S. 2179
- 2187.
C. Spiel, P. Blaha, K. Schwarz:
"Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2O5";
Physical Review B,
79
(2009),
S. 115123.
F. Tran, P. Blaha:
"Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential";
Physical Review Letters,
102
(2009),
S. 226401.
H. Dill, J. Lobo-Checa, R. Laskowski, P. Blaha, S. Berner, J. Osterwalder, T. Greber:
"Surface Trapping of Atoms and Molecules with Dipole Rings";
Science,
319
(2008),
S. 1824.
M. Fischer, T. Malcherek, U. Bismayer, P. Blaha, K. Schwarz:
"Structure and stability of Cd2Nb2O7 and Cd2Ta2O7 explored by ab initio calculations";
Physical Review B,
78
(2008),
S. 014108.
J. Krempasky, V.N. Strocov, L. Patthey, P. Willmott, R. Herger, M. Falub, P. Blaha, M. Hoesch, V. Petrov, M. Richter, O. Heckmann, K. Hricovini:
"Effects of three-dimensional band structure in angle- and spin-resolved photoemission from half-metallic La2/3Sr1/3MnO3";
Physical Review B,
77
(2008),
S. 165120.
R. Laskowski, P. Blaha:
"Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations";
Journal of Physics: Condensed Matter,
20
(2008),
S. 064207.
R. Laskowski, P. Blaha, K. Schwarz:
"Bonding of hexagonal BN to transition metal surfaces: An ab initio density-functional theory study";
Physical Review B,
78
(2008),
S. 045409.
J. Lobo-Checa, T. Okuda, M. Hengsberger, L. Patthey, T. Greber, P. Blaha, J. Osterwalder:
"Hidden surface states on pristine and H-passivated Ni(111): Angle-resolved photoemission and density-functional calculations";
Physical Review B,
77
(2008),
S. 075415.
A. Nuber, M. Higashiguchi, F. Forster, P. Blaha, K. Shimada, F. Reinert:
"Influence of reconstruction on the surface state of Au(110)";
Physical Review B,
78
(2008),
S. 195412.
K. Ong, P. Blaha, P. Wu:
"Origin of the light green color and electronic ground state of LaCrO3";
Physical Review B,
77
(2008),
S. 073102.
J.M. Perez-Mato, P. Blaha, K. Schwarz, M. Aroyo, D. Orobengoa, I. Etxebarria, A. Garcia:
"Multiple instabilities in Bi4Ti3O12: A ferroelectric beyond the soft-mode paradigm";
Physical Review B,
77
(2008),
S. 184104.
S. Ryu, S. Das, T. Butz, W. Schmitz, C. Spiel, P. Blaha, K. Schwarz:
"Nuclear quadrupole interaction at 44Sc in the anatase and rutile modifications of TiO2 : Time-differential perturbed-angular-correlation measurements and ab initio calculations";
Physical Review B,
77
(2008),
S. 094124.
F. Tran, J. Kunes, P. Novak, P. Blaha, L. Marks, K. Schwarz:
"Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets";
Computer Physics Communications,
179
(2008),
S. 784
- 790.
F. Tran, J. Schweifer, P. Blaha, K. Schwarz, P. Novak:
"PBE+U calculations of the Jahn-Teller effect in PrO2";
Physical Review B,
77
(2008),
S. 85123.
S. Berner, M. Corso, R. Widmer, O. Groening, R. Laskowski, P. Blaha, K. Schwarz, A. Goriachko, H. Over, S. Gsell, M. Schreck, H. Sachdev, T. Greber, J. Osterwalder:
"Boron Nitride Nanomesh: Functionality from a Corrugated Monolayer";
Angewandte Chemie - International Edition,
46
(2007),
S. 5115
- 5119.
M. Body, C. Legein, J. Buzare, G. Silly, P. Blaha, C. Martineau, F. Calvayrac:
"Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of 27Al Electric Field Gradients";
Journal of Physical Chemistry A,
111
(2007),
S. 11873
- 11884.
M. Divis, J. Peltierová-Vejpravová, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
"The electronic structure and crystal field of RPt3Si (R=Pr, Nd, Sm) compounds";
Physica B: Condensed Matter,
400
(2007),
S. 114
- 118.
H. Hagemann, A Rief, F. Kubel, J. van Mechelen, F. Tran, P. Blaha:
"Mixed PbFBr1-xIx crystals: structural and spectroscopic investigations";
Journal of Physics: Condensed Matter,
19
(2007),
S. 036214.
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"Single-Layer Model of the Hexagonal Boron Nitride nanomesh on the Rh(111) surface";
Physical Review Letters,
98
(2007),
S. 106802.
K. Ong, K. Bai, P. Blaha, P. Wu:
"Electronic Structure and Optical Properties of AFeO2 (A = Ag, Cu) within GGA Calculations";
Chemistry of Materials,
19
(2007),
S. 634
- 640.
V. Pardo, P. Blaha, M. Iglesias, K. Schwarz, D. Baldomir, J. Arias:
"Erratum: Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations [Phys. Rev. B 70, 144422 (2004)]";
Physical Review B,
75
(2007),
S. 59902.
V. Pardo, P. Blaha, R. Laskowski, D. Baldomir, J. Castro, K. Schwarz, J. Arias:
"Ising-type behavior in the antiferromagnetic phase of BaCoO3 from first principles";
Physical Review B,
76
(2007),
S. 165120.
J.M. Perez-Mato, L. Elcoro, V. Petricek, H. Katzke, P. Blaha:
"Composite Behavior and Multidegeneracy in High-Pressure Phases of Cs and Rb";
Physical Review Letters,
99
(2007),
S. 025502.
J. Schäfer, M. Hoinkis, E. Rotenberg, P. Blaha, R. Claessen:
"Spin-polarized standing waves at an electronically matched interface detected by Fermi-surface photoemission";
Physical Review B,
75
(2007),
S. 092401.
S. Sferco, P. Blaha, K. Schwarz:
"Deep multilayer relaxations on the Al(001) surface: Ab initio all-electron calculations";
Physical Review B,
76
(2007),
S. 075428.
M. Sing, J. Meyer, M. Hoinkis, S. Glawion, P. Blaha, G. Gavrila, C.S. Jacobsen, R. Claessen:
"Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study";
Physical Review B,
76
(2007),
S. 245119.
F. Tran, P. Blaha, K. Schwarz:
"Band gap calculations with Becke-Johnson exchange potential";
Journal of Physics: Condensed Matter,
19
(2007),
S. 196208.
F. Tran, R. Laskowski, P. Blaha, K. Schwarz:
"Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional";
Physical Review B,
75
(2007),
S. 115131.
M. Body, G. Silly, C. Legein, J. Buzare, F. Calvayrac, P. Blaha:
"27Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of β-Ba3AlF9";
Chemical Physics Letters,
424
(2006),
S. 321
- 326.
V. Ksenofontov, G. Melnyk, M. Wojcik, S. Wurmehl, C. Kroth, S. Reiman, P. Blaha, C. Felser:
"Structure and properties of CoMnSb in the context of half-metallic ferromagnetism";
Physical Review B,
74
(2006),
S. 134426
- 134426-6.
V. Pardo, P. Blaha, K. Schwarz, D. Baldomir:
"Possible non-collinear magnetic configurations in BaCoO3";
Physica B: Condensed Matter,
378-380
(2006),
S. 556
- 557.
J. Schäfer, M. Hoinkis, D. Schrupp, E. Rotenberg, P. Blaha, R. Claessen:
"Electronic quasiparticles and evolution of Fermi level spin states in thin magnetic layers";
Surface Science,
600
(2006),
S. 3912
- 3916.
F. Tran, P. Blaha, K. Schwarz, P. Novak:
"Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides";
Physical Review B,
74
(2006),
S. 155108-1
- 155108-10.
P. Blaha, K. Schwarz, P. Novak:
"Electric Field Gradients in Cuprates: Does LDA+U give the Correct Charge Distribution ?";
International Journal of Quantum Chemistry,
101
(2005),
S. 550
- 556.
M. Body, G. Silly, C. Legein, J. Buzare, F. Calvayrac, P. Blaha:
"Structural investigations of β-CaAlF5 by coupling powder XRD, NMR, EPR and spectroscopic parameter calculations";
Journal of Solid State Chemistry,
178
(2005),
S. 3637
- 3643.
M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
"Magnetic properties of NdNi2B2C from first principles calculations";
Journal of Alloys and Compounds,
403
(2005),
S. 29
- 33.
I. Etxebarria, J.M. Perez-Mato, A. Garcia, P. Blaha, K. Schwarz, J. Rodriguez-Carvajal:
"Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability";
Physical Review B,
72
(2005),
S. 174108.
G. Gibbs, D. Cox, K. Rosso, A. Kirfel, T. Lippmann, P. Blaha, K. Schwarz:
"Experimental and theoretical bond critical point properties for model electron density distributions for earth materials";
Physics and Chemistry of Minerals,
32
(2005),
S. 114
- 125.
M. Iglesias, A. M. Rodriguez, P. Blaha, D. Baldomir, M. Pereiro, J. Botana, J. Arias, K. Schwarz:
"Ab initio electronic structure of rare earth orthoferrites";
Journal of Magnetism and Magnetic Materials,
290-291
(2005),
S. 396
- 399.
A. Kirfel, T. Lippmann, P. Blaha, K. Schwarz, D. Cox, K. Rosso, G. Gibbs:
"Electron density distribution and bond critical point properties for forsterite, Mg2SiO4, determined with synchrotron single crystal X-ray diffraction data";
Physics and Chemistry of Minerals,
32
(2005),
S. 301
- 313.
G. Kresse, P. Blaha, A. da Silva, M. Ganduglia-Pirovano:
"Comment on "Taming multiple valency with density functionals: A case study of defective ceria"";
Physical Review B,
72
(2005),
S. 237101.
S. Lee, T.D. Lee, P. Blaha, K. Schwarz:
"Magnetic and half-metallic properties of the full-Heusler alloys Co2TiX (X=Al,Ga;Si,Ge,Sn;Sb)";
Journal of Applied Physics,
97
(2005),
S. 10C307.
P. Palade, G. Principi, T. Spataru, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys:
"Mössbauer study of LaNiSn and NdNiSn compounds and their deuterides";
Journal of Radioanalytical and Nuclear Chemistry,
266
(2005),
S. 553
- 556.
V. Pardo, P. Blaha, M. Iglesias, D. Baldomir, K. Schwarz, M. Pereiro, J. Botana, J. Arias:
"Bandstructure study of magnetic and orbital order in BaCoO3 ";
Journal of Magnetism and Magnetic Materials,
290-291
(2005),
S. 349
- 352.
J. Schäfer, M. Hoinkis, E. Rotenberg, P. Blaha, R. Claessen:
"Fermi surface and electron correlation effects of ferromagnetic iron";
Physical Review B,
72
(2005),
S. 155115.
T. Spataru, P. Palade, G. Principi, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys:
"The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH";
Journal of Chemical Physics,
122
(2005),
S. 124703.
V.N. Strocov, T. Schmitt, J. Rubensson, P. Blaha, T. Paskova, P.O. Nilsson:
"Momentum selectivity and anisotropy effects in the nitrogen K-edge resonant inelastic x-ray scattering from GaN";
Physical Review B,
72
(2005),
S. 085221.
P. Blaha, D.J. Singh, K. Schwarz:
"Geometric Frustration, Electronic Instabilities, and Charge Singlets in Y2Nb2O7";
Physical Review Letters,
93
(2004),
S. 216403.
V. Kochin, J. Davaasambuu, U. Pietsch, K. Schwarz, P. Blaha:
"The atomistic origin of the inverse piezoelectric effect in α-quartz";
Journal of Physics and Chemistry of Solids,
65
(2004),
S. 1967
- 1972.
R. Laskowski, G.K.H. Madsen, P. Blaha, K. Schwarz:
"Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study";
Physical Review B,
69
(2004),
S. 140408(R).
V. Pardo, P. Blaha, M. Iglesias, K. Schwarz, D. Baldomir, J. Arias:
"Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations";
Physical Review B,
70
(2004),
S. 144422.
V. Pardo, J. Rivas, D. Baldomir, P. Blaha, K. Schwarz, J. Arias:
"Evidence for magnetic clusters in BaCoO3";
Physical Review B,
70
(2004),
S. 212404.
J.M. Perez-Mato, M. Aroyo, A. Garcia, P. Blaha, K. Schwarz, J. Schweifer, K. Parlinski:
"Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9";
Physical Review B,
70
(2004),
S. 214111.
J.M. Perez-Mato, P. Blaha, K. Parlinski, K. Schwarz, M. Aroyo, L. Elcoro, Z. Izaola:
"Competing instabilities in ferroelectric Aurivillius compounds";
Integrated Ferroelectrics,
62
(2004),
S. 183
- 188.
J. Schäfer, D. Schrupp, E. Rotenberg, K. Rossnagel, H. Koh, P. Blaha, R. Claessen:
"Electronic Quasiparticle Renormalization on the Spin Wave Energy Scale";
Physical Review Letters,
92
(2004),
S. 097205
- 097208.
I. Sergienko, V. Keppens, M. McGuire, R. Jin, J. He, S. Curnoe, B. Sales, P. Blaha, D.J. Singh, K. Schwarz, D. Mandrus:
"Metallic "Ferroelectricity" in the Pyrochlore Cd2Re2O7";
Physical Review Letters,
92
(2004),
S. 065501
- 065504.
V.N. Strocov, T. Schmitt, J. Rubensson, P. Blaha, P.O. Nilsson:
"Band structure effects in nitrogen K-edge resonant inelastic X-ray scattering from GaN";
Physica Status Solidi B - Basic Solid State Physics,
241
(2004),
S. R27
- R29.
P. Thomas, A. Baldwin, R. Dupree, P. Blaha, K. Schwarz, A. Samoson, Z. Gan:
"Structure-Property Relationships in the Nonlinear Optical Crystal KTiOP4 Investigated Using NMR and ab initio DFT Calculations";
Journal of Physical Chemistry B,
108
(2004),
S. 4324
- 4331.
S. Yu, N. Mueller, U. Heinzmann, C. Pettenkofer, A. Klein, P. Blaha:
"Band symmetries of GaSe(0001) studied by spin-resolved electron spectroscopy using circularly polarized radiation";
Physical Review B,
69
(2004),
S. 045320
- 045326.
G. Grad, P. Blaha, K. Schwarz, W. Auwarter, T. Greber:
"Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments";
Physical Review B,
68
(2003),
S. 085404
- 085411.
R. Laskowski, P. Blaha, K. Schwarz:
"Charge distribution and chemical bonding in Cu2O";
Physical Review B,
67
(2003),
S. 075102
- 075110.
T. Lippmann, P. Blaha, N. Andersen, H. Poulsen, T. Wolf, J. Schneider, K. Schwarz:
"Charge-density analysis of YBa2Cu3O6.98. Comparison of theoretical and experimental results";
Acta Crystallographica Section A,
59
(2003),
S. 437
- 451.
G.K.H. Madsen, P. Blaha:
"Collapse of the antiferromagnetic ground state in the alkali-metal electrosodalites";
Physical Review B,
67
(2003),
S. 085107
- 085112.
G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh:
"Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium";
Physical Review B,
68
(2003),
S. 125212
- 125217.
J.M. Perez-Mato, M. Aroyo, C. Capillas, P. Blaha, K. Schwarz:
"Comment on "Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure";
Physical Review Letters,
90
(2003),
4;
S. 049603.
A. Riss, P. Blaha, K. Schwarz, J. Zemann:
"Theoretical explanation of the octahedral distortion in FeF2 and MgF2";
Zeitschrift für Kristallographie,
218
(2003),
S. 585
- 589.
K. Schwarz, P. Blaha:
"Solid state calculations using WIEN2k";
Computational Materials Science,
28
(2003),
S. 259
- 273.
M. Sing, U. Schwingenschlögl, R. Claessen, P. Blaha, J. Carmelo, L. Martelo, M. Dressel, C.S. Jacobsen:
"Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ";
Physical Review B,
68
(2003),
S. 125111
- 125121.
V.N. Strocov, R. Claessen, P. Blaha:
"Origin of photoemission final-state effects in Bi2Sr2CaCu2O8 by very-low-energy electron diffraction";
Physical Review B,
68
(2003),
S. 144509
- 144513.
R. Claessen, M. Sing, U. Schwingenschlögl, P. Blaha, M. Dressel, C.S. Jacobsen:
"Spectroscopic signatures of spin-charge separation in the quasi-one-dimensional organic conductor TTF-TCNQ";
Physical Review Letters,
88
(2002),
9;
S. 096402
- 096405.
M. Divis, J. Rusz, G. Hilscher, H. Michor, P. Blaha, K. Schwarz:
"First Principles Calculation of the Crystal Field Splitting in Rare Earth Borocarbides";
Czechoslovak Journal of Physics,
52
(2002),
S. 283
- 286.
T. Greber, W. Auwarter, M. Hoesch, G. Grad, P. Blaha, J. Osterwalder:
"The fermi surface in a magnetic metal-insulator interface";
Surface Review and Letters,
9
(2002),
S. 1243
- 1247.
G.K.H. Madsen, P. Blaha, K. Schwarz:
"On the existence of non-nuclear maxima in simple metals";
Journal of Chemical Physics,
117
(2002),
17;
S. 8030
- 8035.
G. Nicolay, F. Reinert, S. Hüfner, P. Blaha:
"Spin-orbit splitting of the L-gap surface state on Au(111) and Ag(111)";
Physical Review B,
65
(2002),
S. 033407
- 033411.
P. Ravindran, H. Fjellwag, A. Kjekshus, P. Blaha, K. Schwarz, J. Luitz:
"Itinerant metamagnetism amd possible spin transition in LaCoO3 by temperature/hole doping";
Journal of Applied Physics,
91
(2002),
1;
S. 291
- 303.
J. Schäfer, R. Claessen, E. Rotenberg, S.D. Kevan, P. Blaha, R.E. Thorne:
"Peierls fluctuations in the electron system of a quasi-one-dimensional solid";
Surface Review and Letters,
9
(2002),
S. 1029
- 1033.
J. Schäfer, E. Rotenberg, S.D. Kevan, P. Blaha, R. Claessen, R.E. Thorne:
"Electronic precursor states of the charge density wave in NbSe3";
Physica B: Condensed Matter,
312-313
(2002),
S. 650
- 652.
K. Schwarz, P. Blaha, G.K.H. Madsen:
"Electronic structure calculations of solids using the WIEN2k package for material sciences";
Computer Physics Communications,
147
(2002),
S. 71
- 76.
D.J. Singh, P. Blaha, K. Schwarz, J.O. Sofo:
"Electronic structure of the pyrochlore metals Cd2Os2O7 and Cd2Re2O7";
Physical Review B,
65
(2002),
S. 155109
- 155117.
T. Spataru, P. Manfrinetti, A. Palenzona, P. Blaha, M.L. Fornasini, G. Principi:
"Defective structure of the ThFe0.2Sn2 and PrFe0.4Sn2 compounds";
Intermetallics,
10
(2002),
S. 423
- 427.
V.N. Strocov, R. Claessen, F. Aryasetiawan, P. Blaha, P.O. Nilsson:
"Band- and k-dependent self-energy effects in the unoccupied and occupied quasiparticle band structure of Cu";
Physical Review B,
66
(2002),
S. 195104
- 195112.
V.N. Strocov, R. Claessen, H.I. Starnberg, P.O. Nilsson, G. Nicolay, S. Hüfner, P. Blaha, A. Kimura, A. Harasawa, S. Shin, A. Kakizaki:
"Three-dimensional band mapping by combined very-low-energy electron diffraction and photoemission";
Surface Review and Letters,
9
(2002),
S. 1275
- 1280.
V.N. Strocov, P.O. Nilsson, R. Claessen, F. Aryasetiawan, P. Blaha, J.M. Themlin, G. Nicolay, S. Hüfner:
"Self-energy effects in the unoccupied electronic structure of Cu";
Surface Review and Letters,
9
(2002),
S. 1281
- 1285.
L.A. Terrazos, H.M. Petrilli, M. Marszalek, H. Saitovitch, P.R.J. Silva, P. Blaha, K. Schwarz:
"Electric field gradients at Ta in Zr and Hf inter-metallic compounds";
Solid State Communications,
121
(2002),
S. 525
- 529.
J.A. Valgoma, J.M. Perez-Mato, A. Garcia, K. Schwarz, P. Blaha:
"First-principles study of the ferroelastic phase transition in CaCl2";
Physical Review B,
65
(2002),
S. 134104
- 134112.
Buchbeiträge
K. Schwarz, P. Blaha:
"DFT calculations of solids in the ground state";
in: "Structures on different time scales",
T. Woike, D. Schaniel (Hrg.);
de Gruyter,
Berlin,
2018, (eingeladen),
ISBN: 978-3-11-044209-0,
S. 67
- 100.
K. Schwarz, P. Blaha:
"DFT Calculations for Real Solids";
in: "Handbook of Solid State Chemistry:",
Volume 5: Theoretical Description;
herausgegeben von: Richard Dronkowski, Shinichi Kikkawa, Andreas Stein;
Wiley-VCH,
Weinheim, Germany,
2017, (eingeladen),
987-3-527-32587-0,
S. 227
- 260.
K. Schwarz, P. Blaha:
"Electronic Structure of Solids and Surfaces with WIEN2k";
in: "Practical Aspects of Computational Chemistry I",
Springer Science + Business Media,
2012, (eingeladen),
ISBN: 978-94-007-0918-8,
S. 191
- 207.
P. Blaha:
"Mössbauer parameters from DFT-based WIEN2k calculations for extended systems";
in: "Mössbauer Spectroscopy and Transition Metal Chemistry",
herausgegeben von: P. Gütlich, E.Bill and A.X. Trautwein;
Springer,
Berlin,
2011, (eingeladen),
ISBN: 978-3-540-88427-9,
85 S.
Beiträge in Tagungsbänden
T. Ruh, P. Blaha:
"Evaluating eigensolver schemes within the density functional theory package WIEN2k";
in: "2016 International Conference on High Performance Computing & Simulation (HPCS)",
IEEE Conference Publications,
2016,
S. 973
- 978.
J. Schweifer, P. Blaha, K. Schwarz:
"The WIEN2k application plug-in for W2GRID";
in: "2nd Austrian Grid Symposium",
herausgegeben von: J. Volkert, T. Fahringer, D. Kranzlmüller, W. Schreiner;
Österreichische Computer Gesellschaft,
OGC (Wien),
2007,
978-33-85403-221-2,
S. 179
- 191.
P. Blaha:
"Karlheinz Schwarz";
in: "Proceedings of the International Conference on DFT+TEM 2006",
DFTEM 2006,
Wien,
2006,
ISBN: 3-902548-00-2,
S. 3.
K. Schwarz, P. Blaha, J. Schweifer:
"From crystal structure to properties of solids with the grid-enabled WIEN2k";
in: "1st Austrian Grid Symposium",
J. Volkert, T. Fahringer, D. Kranzlmüller, W. Schreiner (Hrg.);
Österreichische Computer Gesellschaft,
2006,
ISBN: 3-85403-210-2,
S. 25
- 35.
K. Schwarz, P. Blaha:
"Quantum mechanical computations at the atomic scale for material sciences";
in: "Fifth world congress on computational mechanics",
H.A. Mang, F. G. Rammerstorfer, J. Eberhardsteiner (Hrg.);
Proceedings,
Vienna, Austria,
2002, (eingeladen).
Vorträge und Posterpräsentationen (mit Tagungsband-Eintrag)
C. Knoll, D. Müller, T. Ruh, W. Artner, Jan Welch, H. Peterlik, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
"Calcium doped Magnesium Oxide as improved Material for Thermochemical Energy Storage";
Vortrag: International Conference on Renewable Energy ICREN 2018,
Barcelona, Spanien;
25.04.2018
- 27.04.2018; in: "Practical Informations",
Prem C (Hrg.);
(2018),
S. 67
- 68.
I. Bespalov, M. Datler, S. Buhr, J. Zeininger, P. Blaha, G. Rupprechter, Y. Suchorski:
"Initial surface oxidation of Zr: XPS, PEEM, FIM, FEM and DFT studies";
Poster: ECOSS-31 31st European Conference on Surface Science,
Barcelona;
31.08.2015
- 04.09.2015; in: "Book of Abstracts",
(2015),
S. 412.
I. Bespalov, M. Datler, S. Buhr, J. Zeininger, P. Blaha, G. Rupprechter, Y. Suchorski:
"Bridging Scales in the Surface Oxidation of Zr: XPS, PEEM, FIM, FEM and DFT Studies";
Poster: 7th International Workshop on Surface Physics,
Trzebnica, Poland;
21.06.2015
- 25.06.2015; in: "7th International Workshop on Surface Physics, Program & Abstracts",
(2015),
S. 49.
W. Hetaba, S. Löffler, P. Blaha, F. Tran, M. Stöger-Pollach:
"EELS of NiO: Advantages of core-hole calculations using the modified Becke-Johnson potential";
Poster: 15th European Microscopy Congress,
Manchester, UK;
16.09.2012
- 21.09.2012; in: "Proceedings of the 15th European Microscopy Congress",
D.J. Stokes, W.M. Rainforth (Hrg.);
The Royal Microscopical Society,
Vol. 2: Physical Sciences: Tools and Techniques
(2012),
ISBN: 978-0-9502463-6-9;
S. 707
- 708.
C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
"An insight into the CeO2/Pt(111) interface via first-principles DFT calculations";
Poster: European Conference on Surface Science 28,
Wroclaw, Poland;
28.08.2011
- 02.09.2011; in: "European Conference on Surface Science - ECOSS 28",
(2011),
S. 177.
P. Blaha, I. Mazin, M. Johannes:
"An empirical method to account for spin-fluctuation suppression of magnetism in Fe pnictides";
Vortrag: APS March Meeting 2011,
Dallas, Texas;
21.03.2011
- 25.03.2011; in: "Bulletin of the American Physical Society",
Bulletin of the American Physical Society,
Volume 56, Number 1
(2011),
S. Y26.00010.
H. Hsu, P. Blaha, M. Cococcioni, R. Wentzcovitch:
"First-principles study of spin-state crossovers and hyperfine interactions of ferric iron in magnesium silicate perovskite";
Vortrag: APS March Meeting 2011,
Dallas, Texas;
21.03.2011
- 25.03.2011; in: "Bulletin of the American Physical Society",
Bulletin of the American Physical Society,
Volume 56, Number 1
(2011),
S. P31.00006.
P. Moll, F. Balakirev, R. McDonald, J. Karpinski, Z. Bukowski, P. Blaha, K. Schwarz, B. Batlogg:
"Fermi Surface of the Pnictide Superconductor LaRu2P2 studied by quantum oscillations";
Vortrag: APS March Meeting 2011,
Dallas, Texas;
21.03.2011
- 25.03.2011; in: "Bulletin of the American Physical Society",
Bulletin of the American Physical Society,
Volume 56, Number 1
(2011),
S. Q23.00004.
R. Wentzcovitch, H. Hsu, P. Blaha, C. Leighton:
"Cobalt spin state and hyperfine interaction in ferromagnetic insulating LaCoO3 thin films";
Vortrag: APS March Meeting 2011,
Dallas, Texas;
21.03.2011
- 25.03.2011; in: "Bulletin of the American Physical Society",
Bulletin of the American Physical Society,
Volume 56, Number 1
(2011),
S. W17.00002.
W. Hetaba, M. Stöger-Pollach, P. Schattschneider, F. Tran, P. Blaha:
"EELS of NiO: an ELNES study using the modified Becke-Johnson potential";
Poster: 7. Workshop on EELS & EFTEM,
Zürich, Schweiz;
27.10.2010
- 29.10.2010; in: "Electron Microscopy ETH Zürich (EMEZ)",
(2010),
S. 40.
P. Blaha:
"Unraveling the structure of h-BN / TM(111) nanomeshes with ab initio calculations";
Hauptvortrag: 1st International Symposium on Advanced Microscopy and Theoretical Calculations,
Nagoya, Japan (eingeladen);
29.06.2008
- 30.06.2008; in: "Proceedings of the 1st International Symposium on Advanced Microscopy and Theoretical Calculations",
AMTC Letters,
1
(2008),
ISSN: 1882-9465;
S. 144
- 145.
M. Body, C. Legein, J. Buzare, F. Calvayrac, G. Silly, P. Blaha:
"Ab initio calculations of 27Al quadrupolar parameters in fluoroaluminates";
Vortrag: DFTEM 2006,
Wien;
21.04.2006
- 23.04.2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
S. 56
- 59.
M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
"Magnetic properties of NdNi2B2C from first principles calculations";
Poster: DFTEM 2006 - International Conference on Density Functional Theory and Transmission Electron Microscopy,
Wien;
21.04.2006
- 23.04.2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
ISBN: 3-902548-00-2;
S. 91
- 94.
J.M. Perez-Mato, P. Blaha, M. Aroyo, A. Garcia, K. Schwarz:
"Complex structural instabilities in ferroelectrics: soft modes and beyond";
Hauptvortrag: DFTEM 2006,
Wien (eingeladen);
21.04.2006
- 23.04.2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
ISBN: 3-902548-00-2;
S. 60
- 63.
P. Blaha, K. Schwarz, M. Aroyo, J.M. Perez-Mato:
"Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
17.09.2005
- 21.09.2005; in: "Psi-K 2005 Conference",
(2005),
S. 296.
P. Novak, F. Tran, P. Blaha, K. Schwarz:
"Exact exchange and hybrid methods for correlated electrons";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
17.09.2005
- 21.09.2005; in: "Psi-K 2005 Conference",
(2005),
S. 403.
K. Schwarz, P. Blaha, D.J. Singh:
"Geometric frustration, electron instabilities and charge singlets in Y2Nb2O7";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
17.09.2005
- 21.09.2005; in: "Psi-K 2005 Conference",
(2005),
S. 278.
F. Tran, P. Novak, P. Blaha, K. Schwarz:
"Implementation of hybrid functionals into WIEN2k";
Poster: 11th International Conference on Density Functional Theory in Chemistry and Physics,
Geneva;
11.09.2005
- 15.09.2005; in: "DFT05",
Chimia,
59/7-8
(2005),
ISSN: 0009-4293;
S. 428.
K. Schwarz, P. Blaha:
"Chemical bonding based on Charge Density Calculations for Solids";
Poster: IUCR 2005,
Florence;
23.08.2005
- 31.08.2005; in: "XX Congress of the IUCr",
Acta Cryst.,
A61
(2005),
S. C427.
K. Schwarz, P. Blaha:
"Crystal structure predictions with WIEN2k";
Vortrag: IUCR 2005,
Florence (eingeladen);
23.08.2005
- 31.08.2005; in: "XX Congress of the IUCr",
Acta Cryst.,
A61
(2005),
S. C19.
R. Laskowski, P. Blaha, K. Schwarz, G.K.H. Madsen:
"Non-collinear magnetism calculated using the APW+lo method";
Vortrag: March Meeting 2003,
Austin, TX, USA;
03.03.2003
- 07.03.2003; in: "Bulletin of the American Physical Scociety",
(2003),
ISSN: 0003-0503;
S. 119.
Vorträge und Posterpräsentationen (ohne Tagungsband-Eintrag)
T. Ruh, L. Lindenthal, R. Rameshan, F. Schrenk, P. Blaha, K. Föttinger, Ch. Rameshan:
"DFT Investigations of the effect of doping on CaMnO3";
Poster: TAming COmplexity in Materials Modeling (TACO) - Kick-off Meeting,
Wien;
27.09.2021
- 28.09.2021.
P. Blaha:
"DFT as a tool for electronic structure calculations for solids";
Vortrag: E-MRS Fall Meeting 2021,
Virtual meeting (eingeladen);
20.09.2021
- 24.09.2021.
J. Schubert, L. Kalantari, A. Lechner, A. Giesriegl, S. Nandan, P. Ayala Leiva, S. Kashiwaya, M. Sauer, A. Foelske-Schmitz, J. Rosén, P. Blaha, A. Cherevan, D. Eder:
"Elucidating the formation and active state of Cu co-catalysts for photocatalytic hydrogen evolution";
Vortrag: International Online Conference on Functional Materials,
Online;
06.09.2021
- 08.09.2021.
L. Kalantari, P. Blaha:
"Water adsorption on the CuOx and NiOx attached to the Anatase TiO2(101) surface by DFT Calculation";
Poster: 35th Workshop: Novel Materials and Superconductors 2020,
Schladming;
09.02.2020
- 14.02.2020.
T. Ruh, L. Lindenthal, H. Summerer, R. Rameshan, A.K. Opitz, Ch. Rameshan, P. Blaha:
"DFT Investigation of the effect of Ca doping on rare earth perovskites";
Poster: 35th Workshop: Novel Materials and Superconductors 2020,
Schladming;
09.02.2020
- 14.02.2020.
P. Blaha:
"The all-electron APW code WIEN2k: Applications to phonon related properties";
Hauptvortrag: 5th Workshop on ab initio phonon calculations,
Krakow, Polen (eingeladen);
03.12.2019
- 06.12.2019.
P. Blaha:
"An overview of the WIEN2k package for beginners";
Vortrag: 26. WIEN2k workshop,
Vienna, Austria (eingeladen);
13.08.2019
- 17.08.2019.
P. Blaha:
"Hyperfine Interactions";
Vortrag: 26. WIEN2k workshop,
Vienna, Austria;
13.08.2019
- 17.08.2019.
P. Blaha:
"DFT approximations: Which one to use ?";
Hauptvortrag: ICAMM 2019,
Rennes, France (eingeladen);
01.07.2019
- 03.07.2019.
P. Blaha:
"Accuracy of electronic structure calculations";
Vortrag: Workshop on Precision Quantification in DFT,
Louvain-la-Neuve, Belgium (eingeladen);
23.05.2019
- 24.05.2019.
P. Blaha, L. Kalantari, F. Tran:
"Nonlocal van der Waals functionals: Which one to use ?";
Vortrag: Vicom workshop 2019,
Vienna, Austria;
25.04.2019
- 26.04.2019.
K. Belbase, A. Tröster, P. Blaha:
"Implementation of stress tensor in LAPW method with emphasis on WIEN2k";
Vortrag: DPG-Frühjahrstagung 2019,
Regensburg, Germany;
31.03.2019
- 05.04.2019.
J. Doumont, F. Tran, P. Blaha:
"Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides";
Vortrag: DPG-Frühjahrstagung 2019,
Regensburg, Germany;
31.03.2019
- 05.04.2019.
S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha:
"A first-principle self-consistent phonon approach for studying the vibrational properties of the high-temperature phases of pervoskites";
Poster: DPG-Frühjahrstagung 2019,
Regensburg, Germany;
31.03.2019
- 05.04.2019.
L. Kalantari, J. Schubert, A. Cherevan, D. Eder, P. Blaha:
"Water Adsorbtion on CuOx and NiOx clusters Attached to the Anatase TiO2(101) Surface by DFT Calculations";
Poster: DPG-Frühjahrstagung 2019,
Regensburg, Germany;
31.03.2019
- 05.04.2019.
F. Karsai, M. Humer, G. Kresse, E. Flage-Larsen, P. Blaha:
"The K-edge of Hexagonal Boron Nitride Revisited: Effects of Electron-phonon Coupling on the Absorption Spectrum";
Poster: DPG-Frühjahrstagung 2019,
Regensburg, Germany;
31.03.2019
- 05.04.2019.
F. Kraushofer, G. Franceschi, J. Zdenek, M. Bichler, M. Riva, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
"Surface structure of Ti-doped Hematite α-Fe2O3 films grown by pulsed laser deposition";
Vortrag: DPG-Frühjahrstagung 2019,
Regensburg, Germany;
31.03.2019
- 05.04.2019.
F. Tran, P. Blaha:
"Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density";
Vortrag: DPG-Frühjahrstagung 2019,
Regensburg, Germany;
31.03.2019
- 05.04.2019.
S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha:
"First principles phonon calculations for high temperature phases of perovskites";
Poster: 34th Workshop on Novel Materials and Superconductors,
Schladming;
10.02.2019
- 15.02.2019.
L. Kalantari, P. Blaha:
"Water adsorption on CuOx and NiOx attached to the anatase (101) surface by DFT calculations";
Poster: 34th Workshop on Novel Materials and Superconductors,
Schladming;
10.02.2019
- 15.02.2019.
G.K.H. Madsen, P. Kovacs, F. Tran, P. Blaha:
"Kinetic Energy Dependent Functionals in Density Functional Theory";
Vortrag: 34th Workshop on Novel Materials and Superconductors,
Schladming;
10.02.2019
- 15.02.2019.
T. Ruh, L. Lindenthal, R. Rameshan, Ch. Rameshan, P. Blaha:
"Structural Relaxation od Doped Rare Earth Perovskites";
Poster: 34th Workshop on Novel Materials and Superconductors,
Schladming;
10.02.2019
- 15.02.2019.
P. Blaha:
"Calculations of NMR parameter in insulating and metallic solids";
Vortrag: Insight from Band Structure, or: How to digest Spaghetti,
MPI for Solid State Research, Stuttgart, Germany (eingeladen);
27.07.2018.
P. Blaha:
"Density Functional Theory";
Hauptvortrag: Bandstructure meets quantum-field theory,
Vienna, Austria (eingeladen);
02.07.2018
- 07.07.2018.
P. Blaha:
"An Overview on WIEN2k";
Hauptvortrag: 25th WIEN2k workshop,
Boston, USA (eingeladen);
12.06.2018
- 16.06.2018.
P. Blaha, F. Tran:
"Effects of different Exchange-Correlation approximations on various materials properties";
Vortrag: From Electrons to Phase Transitions,
Vienna (eingeladen);
04.04.2018
- 06.04.2018.
M. Bichler, F. Kraushofer, J. Zdenek, G. Parkinson, P. Blaha:
"The (O12) surfaces of hematite and their interactions with water - a DFT study";
Vortrag: DPG-Frühjahrstagung und EPS-CMD27,
Berlin, Germany;
11.03.2018
- 16.03.2018.
L. Kalantari, F. Tran, P. Blaha:
"Test and analysis of nonlocal van der Waals density functionals for solids";
Poster: DPG-Frühjahrstagung und EPS-CMD27,
Berlin, Germany;
11.03.2018
- 16.03.2018.
F. Kraushofer, J. Zdenek, M. Bichler, J. Hulva, M. Setvin, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
"Atomic-scale structure of the Hematite α-Fe2O3(1-102) surface";
Vortrag: DPG-Frühjahrstagung und EPS-CMD27,
Berlin, Germany;
11.03.2018
- 16.03.2018.
F. Tran, S. Ehsan, P. Blaha:
"Assessment of the GLLB-SC potential for solid-state properties and attempts of improvement";
Vortrag: DPG-Frühjahrstagung und EPS-CMD27,
Berlin, Germany;
11.03.2018
- 16.03.2018.
T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha:
"The Delta Project - toward a precision benchmark set for solid state DFT";
Vortrag: AHPC18 - Austrian HPC Meeting 2018,
Linz;
19.02.2018
- 21.02.2018.
M. Bichler, P. Blaha:
"The (012) Surfaces of Hematite - a DFT Study";
Vortrag: 33. Workshop on Novel Materials and Superconductivity,
Obertraun;
11.02.2018
- 17.02.2018.
L. Kalantari, F. Tran, P. Blaha:
"Testing Nonlocal van der Waals Functionals for Layered Materials";
Poster: 33. Workshop on Novel Materials and Superconductivity,
Obertraun;
11.02.2018
- 17.02.2018.
C. Knoll, D. Müller, G. Gravogl, W. Artner, A. Werner, M. Harasek, P. Weinberger, T. Ruh, P. Blaha:
"Investigations of the Reaction Kinetics of Thermochemical Energy Storage Materials";
Vortrag: 33. Workshop on Novel Materials and Superconductivity,
Obertraun;
11.02.2018
- 17.02.2018.
T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha:
"The Delta‐Project - Toward a Precision Benchmark Set for Solid State DFT";
Poster: 33. Workshop on Novel Materials and Superconductivity,
Obertraun;
11.02.2018
- 17.02.2018.
P. Blaha:
"An overview of the WIEN2k package";
Vortrag: 24th Wien2k Workshop,
Vienna;
18.09.2017
- 22.09.2017.
M. Bichler, F. Kraushofer, J. Zdenek, G. Parkinson, P. Blaha:
"The (012) Surfaces of Hematite - a DFT Study";
Vortrag: Joint Annual Meeting of SPS and ÖPG,
Geneva, Switzerland;
21.08.2017
- 25.08.2017.
P. Blaha:
"A simple way to apply nonlocal van der Waals functionals within all-electron methods";
Vortrag: 17th International Conference on Density Functional Theory and its Applications,
Tällberg, Sweden;
21.08.2017
- 25.08.2017.
L. Kalantari, P. Blaha:
"Computational study of Y NMR shielding in intermetallic Y compounds";
Poster: Joint Annual Meeting of SPS and ÖPG,
Geneva, Switzerland;
21.08.2017
- 25.08.2017.
T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
"DFT Study of Water Adsorption on Ca-Doped (001)-MgO Surfaces";
Poster: Joint Annual Meeting of SPS and ÖPG,
Geneva, Switzerland;
21.08.2017
- 25.08.2017.
O. Sipr, S. Khan, H. Ebert, P. Blaha, J. Minar:
"Importance of Madelung potential for magnetism of alloys: FePd studied via CPA and via supercells";
Poster: 17th International Conference on Density Functional Theory and its Applications,
Tällberg, Sweden;
21.08.2017
- 25.08.2017.
M. Bichler, P. Blaha:
"The (012) surface of Hematite and their AFM structure";
Poster: Solids4Fun Summerschool 2017,
Waidhofen ad.Ybbs;
03.07.2017
- 07.07.2017.
T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
"DFT Study of Water Adsorption on Alkaline-Earth-Oxide Surfaces";
Poster: Solids4Fun Summerschool 2017,
Waidhofen a.d.Ybbs;
03.07.2017
- 07.07.2017.
A. Tröster, K. Belbase, P. Blaha:
"Implementation of Stress Tensor in the LAPW Method";
Vortrag: Mainz Materials Simulation Days at CECAM-DE-SMSM,
Mainz, Germany;
13.06.2017.
P. Blaha:
"Calculations of NMR shifts in metallic and insulating solids";
Vortrag: 253rd American Chemical Society National Meeting,
San Francisco, USA (eingeladen);
02.04.2017
- 06.04.2017.
M. Bagheri, P. Blaha:
"DFT calculations of energy dependent XPS valence band spectra";
Poster: DPG Frühjahrstagung 2017,
Dresden, Germany;
19.03.2017
- 24.03.2017.
M. Bichler, F. Kraushofer, Z. Jakub, G. Parkinson, P. Blaha:
"The (012) surfaces of hematite and their interactions with water - a DFT study";
Vortrag: DPG Frühjahrstagung 2017,
Dresden, Germany;
19.03.2017
- 24.03.2017.
L. Kalantari, P. Blaha:
"Computational study of Y NMR shielding in intermetallic yttrium compounds";
Poster: DPG Frühjahrstagung 2017,
Dresden, Germany;
19.03.2017
- 24.03.2017.
T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
"DFT Study of Water Adsorption on Cation Doped (001)-MgO Surfaces";
Vortrag: DPG Frühjahrstagung 2017,
Dresden, Germany;
19.03.2017
- 24.03.2017.
F. Tran, J. Stelzl, P. Blaha:
"Implementation of nonlocal van der Waals functionals into the LAPW method";
Poster: DPG Frühjahrstagung 2017,
Dresden, Germany;
19.03.2017
- 24.03.2017.
T. Ruh, P. Blaha:
"Improving the parallel performance of WIEN2k";
Vortrag: AHCP17,
Grundlsee;
01.03.2017
- 03.03.2017.
T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
"Alkaline-Earth-Doped MgO-Surfaces";
Poster: AHCP17,
Grundlsee;
01.03.2017
- 03.03.2017.
M. Bagheri, P. Blaha:
"Energy dependence of XPS Valence band spectoscpopy: DFT calculations in comparisson with hard X-ray photo emission experiments";
Poster: 32. Workshop Novel Materials and Superconductivity,
Obertraun;
12.02.2017
- 18.02.2017.
M. Bichler, F. Kraushofer, Z. Jakub, G. Parkinson, P. Blaha:
"DFT study of the (012) surface of hematite";
Poster: 32. Workshop Novel Materials and Superconductivity,
Obertraun;
12.02.2017
- 18.02.2017.
S. Ehsan, A. Tröster, P. Blaha:
"Calculation of cubic and tetragonal phases of RbCaF3: A DFT study.";
Vortrag: 32. Workshop Novel Materials and Superconductivity,
Obertraun;
12.02.2017
- 18.02.2017.
L. Kalantari, P. Blaha:
"Study of Y NMR shielding in intermetallic Yttrium compounds";
Poster: 32. Workshop Novel Materials and Superconductivity,
Obertraun;
12.02.2017
- 18.02.2017.
T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
"DFT study of water adsorption on alkaline-earth-oxide surfaces";
Poster: 32. Workshop Novel Materials and Superconductivity,
Obertraun;
12.02.2017
- 18.02.2017.
K. Fröhlich, I. Abrahams, P. Blaha, A. Trifonova:
"Application of density functional theory for design and understanding of NMC cathodes";
Vortrag: European Materials Research Society Fall Meeting,
Warsaw, Poland;
2017.
P. Blaha:
"DFT simulations of surfaces, interfaces and multilayers";
Vortrag: Physics of X-Ray and Neutron Multilayer Structures,
University Twente, Netherlands (eingeladen);
10.11.2016
- 11.11.2016.
Z. Jakub, F. Kraushofer, M. Bichler, M. Setvin, J. Hulva, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
"Atomic scale studies of the Hematite (012) surface";
Poster: 2nd German-French Summer School on noncontact AFM,
Osnabrück/Germany;
12.09.2016.
P. Blaha:
"Calculations of NMR shifts in insulating and metallic solids";
Hauptvortrag: ICAMM2016,
Rennes, France (eingeladen);
05.09.2016
- 07.09.2016.
T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
"DFT study of water adsorption on mixed (Mg,Ca)-Oxide surfaces";
Poster: ICAMM2016,
Rennes, France;
05.09.2016
- 07.09.2016.
P. Blaha:
"Theoretical Spectroscopy on Fullerenes";
Vortrag: 11th International Symposium on Computational Challenges and Tools for Nanotubes (CCTN16),
Vienna (eingeladen);
13.08.2016.
T. Ruh, P. Blaha:
"Evaluating Eigensolver Schemes within the Density Functional Theory Package WIEN2k";
Poster: 2016 International Conference on High Performance Computing&Simulation (HPCS 2016),
Innsbruck;
18.07.2016
- 22.07.2016.
P. Blaha:
"The magnetite (001) surface";
Hauptvortrag: 28th Canadian Materials Science Conference,
Hamilton, Canada (eingeladen);
07.06.2016
- 10.06.2016.
F. Tran, J. Stelzl, P. Blaha:
"Accuracy of Density Functional Theory for Materials Properties";
Poster: 28th Canadian Materials Science Conference,
Hamilton, Canada;
07.06.2016
- 10.06.2016.
P. Blaha:
"An overview of the WIEN2k package for beginners";
Hauptvortrag: 23rd WIEN2k workshop,
Hamilton, Canada (eingeladen);
01.06.2016
- 07.06.2016.
F. Tran, P. Blaha:
"Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids";
Poster: Vicom-workshop 2016-I,
Stadtschlaining;
30.03.2016
- 31.03.2016.
M. Bichler, P. Blaha:
"Structure optimization of 2H-MoSe2 and 1T-MoSe2";
Poster: 31. Workshop on Novel Materials and Superconductivity,
Obertraun, Austria;
07.02.2016
- 13.02.2016.
P. Blaha, F. Tran:
"Core-level Spectroscopy with all-electron DFT and WIEN2k";
Hauptvortrag: EUSpec Winter School on Core-level Spectroscopy,
Ajdovscina, Slowenia (eingeladen);
01.02.2016
- 11.02.2016.
P. Blaha:
"A common energy zero for total energies";
Vortrag: Towards a Common Format for Computational Materials Science Data,
Lausanne, CH;
25.01.2016
- 05.02.2016.
P. Blaha:
"Wavefuctions and densities in WIEN2k";
Vortrag: Towards a Common Format for Computational Materials Science Data,
Lausanne, CH;
25.01.2016
- 05.02.2016.
P. Blaha:
"NMR in molecules, insulators and metals";
Vortrag: SFB Vicom workshop 2015-II,
Vienna;
15.10.2015
- 16.10.2015.
F. Tran, P. Blaha:
"Improving the universality of the Becke-Johnon potential";
Poster: SFB Vicom workshop 2015-II,
Vienna;
15.10.2015
- 16.10.2015.
P. Blaha:
"Electron -‐ hole interactions in theoretical spectroscopy";
Hauptvortrag: Psi-k 2015,
San Sebastian, Spain (eingeladen);
06.09.2015
- 10.09.2015.
X. Rocquefelte, K. Schwarz, P. Blaha, J. van den Brink:
"High-pressure cupric oxide: a room-temperature multiferroic";
Poster: Psi-k 2015,
San Sebastian, Spain;
06.09.2015
- 10.09.2015.
O. Sipr, S. Khan, P. Blaha, H. Ebert, J. Minar:
"A detailed view on the effect of the spin-orbit coupling on the magnetocrystalline anisotropy: case study of FePt";
Poster: Psi-k 2015,
San Sebastian, Spain;
06.09.2015
- 10.09.2015.
F. Tran, P. Blaha, M. Betzinger, S. Blügel:
"Comparison between Exact Exchange and Semilocal Exchange Potentials: An All-Electron Study for Solids";
Poster: DFT2015: 16th International Conference on Density Functional Theory and its Applications,
Debrecen, Hungary;
31.08.2015
- 04.09.2015.
R. Bliem, O. Gamba Vasquez, J. Pavelec, A. Zavodony, J. van der Hoeven, E. McDermott, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
"Adsorption and reactivity of single metal adatoms at the Fe3O4(001) surface";
Poster: SUNCAT Summer Institute 2015,
Stannford/USA;
25.08.2015.
P. Blaha:
"Electron-hole interactions in theoretical XAFS calculations";
Hauptvortrag: XAFS16,
Karlsruhe, Germany (eingeladen);
23.08.2015
- 28.08.2015.
P. Blaha:
"Subsurface Cation Vacancy Stabilization of the Magnetite (001) Surface";
Hauptvortrag: ICMAT 2015,
Singapore (eingeladen);
28.06.2015
- 03.07.2015.
R. Laskowski, P. Blaha:
"Computing NMR shielding by DFT and full potential all electron LAPW method";
Vortrag: ICMAT 2015,
Singapore;
28.06.2015
- 03.07.2015.
F. Tran, M. Betzinger, P. Blaha, S. Blügel:
"Comparison between Exact Exchange and Semilocal Exchange Potentials: An All-Electron Study for Solids";
Poster: ICMAT 2015,
Singapore;
28.06.2015
- 03.07.2015.
P. Blaha:
"An overview of WIEN2k for beginners";
Hauptvortrag: 22nd WIEN2k workshop,
Singapore (eingeladen);
24.06.2015
- 27.06.2015.
I. Bespalov, M. Datler, S. Buhr, J. Zeininger, P. Blaha, G. Rupprechter, Y. Suchorski:
"Initial stages of Zr surface oxidation: XPS, PEEM, FIM, FEM and DFT studies";
Poster: International SFB FOXSI Symposium 2015,
TUtheSky Lounge, TU Vienna;
11.05.2015
- 13.05.2015.
P. Blaha:
"DFT calculations for solids, surfaces and interfaces";
Vortrag: Seminar Materialwissenschaften, Universität Salzburg,
Salzburg (eingeladen);
22.04.2015.
P. Blaha:
"Approximations to exact exchange potentials in solids";
Vortrag: ViCoM Spring meeting 2015,
Stadtschlaining;
08.04.2015
- 10.04.2015.
I. Bespalov, M. Datler, S. Buhr, J. Zeininger, P. Blaha, G. Rupprechter, Y. Suchorski:
"Surface Oxidation of Zr: PEEM, FIM, XPS and DFT Study";
Poster: 4rd Annual FOXSI PhD Workshop,
Haus im Ennstal;
29.03.2015
- 01.04.2015.
E. McDermott, R. Bliem, G. Parkinson, U. Diebold, P. Blaha:
"Surface Adsorbates and Defects on the Subsurface Cation Vacancy Stabilized Surface of Magnetite (001)";
Vortrag: 79. Jahrestagung der DPG und DPG-Frühjahrstagung,
Berlin, Germany;
15.03.2015
- 20.03.2015.
F. Tran, M. Betzinger, P. Blaha, S. Blügel:
"Comparison between exact and semilocal exchange potentials: An all-electron study for solids";
Vortrag: 79. Jahrestagung der DPG und DPG-Frühjahrstagung,
Berlin;
15.03.2015
- 20.03.2015.
P. Blaha:
"Theory of NMR chemical shifts";
Hauptvortrag: 30. Workshop on Novel Materials and Superconductivity,
Obertraun, Austria (eingeladen);
08.02.2015
- 14.02.2015.
R. Bliem, O. Gamba Vasquez, J. Pavelec, E. McDermott, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
"Characterizing metal adsorption at the Fe3O4 (001) surface";
Poster: 30. Workshop on Novel Materials and Superconductivity,
Obertraun, Austria;
08.02.2015
- 14.02.2015.
P. Blaha:
"Density Functional Theory studies of Solids and Surfaces";
Hauptvortrag: 16th Solid-State Day, Zentrum für Festkörperchemie und neue Materialien,
Hannover, Deutschland (eingeladen);
30.01.2015.
P. Blaha:
"Atomic forces and structural instabilities determined by WIEN2k";
Vortrag: 4th Workshop on ab initio phonon calculations,
Crakow, Pl (eingeladen);
03.12.2014
- 06.12.2014.
P. Blaha:
"Introduction to the WIEN2k package";
Vortrag: 22. WIEN2k workshop,
Warschau, Polen (eingeladen);
29.09.2014
- 02.10.2014.
P. Blaha:
"Excitonic effects in solids via the BSE equation";
Hauptvortrag: COST MP1306 EUSpec: WAM 2014,
Louvain-la-Neuve, Be (eingeladen);
15.09.2014
- 17.09.2014.
E. Assmann, P. Blaha, K. Held, S. Okamoto, G. Sangiovanni:
"Oxide heterostructures for efficient solar cells";
Poster: 27th International Conference on Low Temperature Physics (LT27),
Buenos Aires, Argentina;
07.08.2014.
E. Assmann, P. Blaha, K. Held, S. Okamoto, G. Sangiovanni:
"Oxide heterostructures for efficient solar cells";
Poster: SCES 2014 - The International Conference on Strongly Correlated Electron Systems,
Grenoble, France;
07.07.2014
- 11.07.2014.
P. Blaha, D. Rettenwander, R. Laskowski, K. Schwarz, P. Bottke, M. Wilkening, C. Geiger, G. Amthauer:
"A DFT study of Al-NMR in the fast ion-conductor Li7-3xAlxLa3Zr2O12";
Poster: 3rd International Conference on Advanced Materials Modelling: ICAMM 2014,
Nantes, France;
07.07.2014
- 09.07.2014.
F. Tran, F. Karsai, P. Blaha:
"Study of nonmagnetic and ferromagnetic fcc cerium with one-electron methods";
Poster: 3rd International Conference on Advanced Materials Modelling: ICAMM 2014,
Nantes, France;
07.07.2014
- 09.07.2014.
P. Blaha:
"An overview of the Wien2k package for beginners";
Hauptvortrag: 21th WIEN2k workshop,
Nantes, France (eingeladen);
02.07.2014
- 05.07.2014.
P. Blaha, E. Assmann, R. Laskowski, K. Held, S. Okamoto, G. Sangiovanni:
"Oxide heterostructures for efficient solar cells";
Hauptvortrag: E-MRS Springmeeting 2014,
Lille, France (eingeladen);
26.05.2014
- 30.05.2014.
P. Blaha:
"Theoretical NMR spectroscopy";
Vortrag: PGI Kolloquium 2014,
Jülich, Germany (eingeladen);
25.05.2014.
A. Asali, P. Toson, P. Blaha, J. Fidler:
"Dependence of Magnetic Anisotropy Energy on c/a Ratio of X2Fe14B (X = Y, Pr, Dy)";
Poster: IEEE Int. Magnetics Conference (Intermag 2014),
Dresden, Deutschland;
04.05.2014
- 08.05.2014.
F. Karsai, F.P. Tiwald, J. Burgdörfer, P. Blaha, L. Wirtz, R. Laskowski, F. Tran, D. Koller, S. Gräfe:
"The F Center in Lithium Fluoride revisited: comparison of solid-state physics and quantum-chemistry approaches";
Poster: DPG Frühjahrstagung 2014,
Dresden, Germany;
30.03.2014
- 04.04.2014.
E. McDermott, P. Bazylevski, G. Chang, P. Blaha:
"Study of Spin-Polarized Behaviour in Cobalt Decorated Graphene";
Poster: DPG Frühjahrstagung 2014,
Dresden, Germany;
30.03.2014
- 04.04.2014.
F. Tran, F. Karsai, P. Blaha:
"Study of nonmagnetic and ferromagnetic fcc cerium with one-electron methods";
Vortrag: DPG Frühjahrstagung 2014,
Dresden, Germany;
30.03.2014
- 04.04.2014.
E. Assmann, J. Kunes, A. Toschi, P. Blaha, K. Held:
"wien2wannier: from linearized augmented plane waves to maximally localized Wannier functions";
Poster: ViCoM Conference; From Electrons to Phase Transitions,
Wien, Österreich;
26.02.2014
- 28.02.2014.
E. Assmann, J. Kunes, A. Toschi, P. Blaha, K. Held:
"wien2wannier: from linearized augmented plane waves to maximally localized Wannier functions";
Poster: 4th VSC Workshop,
Neusiedl am See, Österreich;
24.02.2014
- 25.02.2014.
E. Assmann, J. Kunes, A. Toschi, P. Blaha, K. Held:
"wien2wannier: from linearized augmented plane waves to maximally localized Wannier functions";
Poster: 29. Workshop Novel Materials and superconductors, Focus: topological insulators,
Obertraun, Österreich;
12.02.2014.
E. McDermott, P. Bazylewski, G. Chang, L. Van Nguyen, P. Blaha:
"Study of spin-polarized behavior in Co-doped graphene";
Poster: 29. Workshop on Novel Materials and Superconductivity,
Obertraun;
09.02.2014
- 15.02.2014.
D. Rettenwander, P. Blaha, R. Laskowski, K. Schwarz, P. Bottke, M. Wilkening, G. Amthauer:
"A DFT study of the role of Al3+ in the fast ioni conductor Li7-3xAl3-xLa3Zr2O12 garnets";
Poster: 29. Workshop on Novel Materials and Superconductivity,
Obertraun;
09.02.2014
- 15.02.2014.
X. Rocquefelte, P. Blaha, K. Schwarz, S. Kumar, J. van den Brink:
"High pressure cupric oxide: a root temperature multiferroic";
Vortrag: 29. Workshop on Novel Materials and Superconductivity,
Obertraun (eingeladen);
09.02.2014
- 15.02.2014.
P. Blaha:
"Basic concepts of bandstructure methods and the APW based methods";
Hauptvortrag: Chandrasekhar Lectures & Embedded Discussion Meeting: Strongly correlated systems: from models to materials,
Bangalore, India (eingeladen);
06.01.2014
- 12.01.2014.
P. Blaha:
"Highlights and future plans of P07";
Vortrag: SFB Vicom workshop 2013-2,
Stadtschlaining;
12.11.2013
- 13.11.2013.
P. Blaha:
"Introduction of DFT calculations for solids and surfaces";
Hauptvortrag: DPG SPP 1613: Summer School Solar H2,
Ellwangen, Germany (eingeladen);
06.10.2013
- 09.10.2013.
P. Blaha:
"The F-center in LiF";
Hauptvortrag: 18th ETSF Workshop on Electronic Excitations,
Luxembourg (eingeladen);
01.10.2013
- 04.10.2013.
P. Blaha:
"Introduction to WIEN2k";
Hauptvortrag: ERC Workshop: Ab initio Dynamical Vertex Approximation,
Baumschlagerberg, Vorderstoder (eingeladen);
01.09.2013
- 04.09.2013.
P. Blaha:
"An overview of the new WIEN2k package";
Hauptvortrag: 20th Wienk-workshop,
Pennstate University, PA, USA (eingeladen);
12.08.2013
- 16.08.2013.
P. Blaha:
"Xanes and EELS calculations of L2,3 edges in transition-metal compounds";
Hauptvortrag: 38th Conference on Vacuum Ultraviolet and X-ray Physics (VUVX2013),
Hefei, China (eingeladen);
12.07.2013
- 19.07.2013.
R. Kosak, P. Blaha, G. Parkinson, Z. Novotny, U. Diebold:
"Adsorption of Pd and Au over Fe3O4 (001) surface";
Poster: Recent Electronic-Structure Theories and Related Experiments,
Stuttgart, Germany;
12.06.2013
- 15.06.2013.
R. Kosak, P. Blaha, G. Parkinson, Z. Novotny, U. Diebold:
"Investigation of Pd mobility on the Fe3O4(001) surface due to CO";
Poster: COST Action CM1104 "Reducible oxide chemistry, structure and functions" Working Groups Meeting,
Vienna, Austria;
18.04.2013
- 19.04.2013.
P. Wissgott, E. Assmann, J. Kunes, A. Toschi, P. Blaha, K. Held:
"woptic: optical conductivity with Wannier functions and adaptive k-mesh refinement";
Poster: 28th Workshop on Novel Materials and Superconductivity,
Planneralm, Österreich;
09.02.2013
- 16.02.2013.
P. Blaha:
"All-electron calculations of core and valence EELS";
Vortrag: Computational Methods in Transition Electron Microcopy,
Schloss Ringberg, Tegernsee, Deutschland (eingeladen);
23.01.2013
- 26.01.2013.
E. Assmann, P. Blaha, K. Held, S. Okamoto, G. Sangiovanni:
"Oxide Heterostructures for Efficient Solar Cells";
Poster: ViCom Workshop 2012,
Schlaining;
11.12.2012.
R. Laskowski, P. Blaha:
"Origin of NMR chemical shifts";
Vortrag: SFB Vicom 2012-2,
Stadtschlaining;
11.12.2012
- 12.12.2012.
P. Blaha:
"DFT based simulations of solids using WIEN2k";
Vortrag: Colloquium at Université Pierre et Marie Curie,
Paris, Fr (eingeladen);
04.12.2012.
P. Blaha:
"Calculations of NMR chemical shifts and quadrupole splittings in inorganic solids";
Vortrag: Seminar Chemie, RWTH Aachen,
Aachen, Germany (eingeladen);
11.10.2012
- 12.10.2012.
P. Blaha:
"DFT calculations for surfaces and interfaces";
Hauptvortrag: SFB FOXSI: Annual Symposium,
Stadtschlaining (eingeladen);
26.09.2012
- 28.09.2012.
P. Blaha:
"DFT Tutorium (Wien2k)";
Vortrag: Bandstructure meets Many Body Theory,
Vienna (eingeladen);
18.09.2012
- 22.09.2012.
P. Blaha:
"An overview of the WIEN2k package for beginners";
Vortrag: 19th WIEN2k workshop,
Tokyo, Japan;
03.09.2012
- 07.09.2012.
P. Blaha:
"Interpretation of NMR and XAS spectroscopies by ab initio calculations";
Hauptvortrag: SPSSM-4 (4th International Symposium on Strucutre-Property Relationships in Solid State Materials),
Bordeaux, France (eingeladen);
24.06.2012
- 29.06.2012.
G. Sangiovanni, E. Assmann, P. Blaha, K. Held, S. Okamoto:
"Theoretical Study of Orbital-, Spin- and Charge-Reconstruction in LVO/STO Heterostructures";
Vortrag: Nature Conference: Frontiers in Electronic Materials,
Aachen/Germany;
18.06.2012.
R. Laskowski, P. Blaha:
"Interpretation of the NMR chemical shifts in alkali fluorides by ab-initio calculations";
Hauptvortrag: ICAMM 2012 (International Conference on Advanced Modelling),
Nantes, France (eingeladen);
11.06.2012
- 16.06.2012.
E. Kabliman, A. Ruban, O. Peil, P. Blaha, K. Schwarz, B. Johansson:
"Ab initio-based mean field theory of site occupation in binary sigma phases";
Vortrag: 76. Jahrestagung der DPG und DPG Frühjahrstagung,
Berlin;
25.03.2012
- 30.03.2012.
H. Koch, R. Laskowski, P. Blaha:
"Adsorption of Au atoms on the h-BN/Rh(111) nanomesh";
Vortrag: 76. Jahrestagung der DPG und DPG Frühjahrstagung,
Berlin;
25.03.2012
- 30.03.2012.
D. Koller, F. Tran, P. Blaha:
"Analysis and Improvement of the modified Becke-Johnson exchange potential";
Poster: 76. Jahrestagung der DPG und DPG Frühjahrstagung,
Berlin;
25.03.2012
- 30.03.2012.
R. Laskowski, P. Blaha:
"Implementation of NMR into the LAPW method";
Vortrag: 76. Jahrestagung der DPG und DPG Frühjahrstagung,
Berlin;
25.03.2012
- 30.03.2012.
F. Tran, D. Koller, F. Karsai, P. Blaha, A. Botana:
"Hybrid functionals in WIEN2k: implementation and applications";
Vortrag: 76. Jahrestagung der DPG und DPG Frühjahrstagung,
Berlin;
25.03.2012
- 30.03.2012.
P. Blaha:
"Materials Science with WIEN2k on VSC-1 and VSC-2";
Vortrag: VSC workshop,
Neusiedl/See (eingeladen);
27.02.2012
- 28.02.2012.
E. Assmann, G. Sangiovanni, R. Laskowski, P. Blaha, K. Held, S. Okamoto:
"Bulk and interface properties of Lantanum vanadate: Correlated Heterostructures for Fun and Profit";
Vortrag: 27. Workshop on Novel Materials and Superconductors 2012,
Planneralm;
12.02.2012
- 18.02.2012.
E. Assmann, G. Sangiovanni, S. Okamoto, P. Blaha, K. Held:
"Bulk and Interface Properties of Lanthanum Vanadate";
Vortrag: International Conference on Advanced Materials 2011 (ICAM 2011), Coimbatore,
Coimbatore, Indien;
12.12.2011
- 16.12.2011.
C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
"An insight into the CeO2/Pt(111) interface via first-principles DFT calculations";
Poster: 14. Österreichische Chemietage 2011,
Johannes Kepler-Universität, Linz;
26.09.2011
- 29.09.2011.
P. Blaha, F. Tran, P. Haas:
"An optimal GGA functional for molecules and solids";
Vortrag: 14th International Density Functional Theory Conference,
Athens, Greece;
29.08.2011
- 02.09.2011.
D. Koller, F. Tran, P. Blaha:
"On the merits and limits of the modified Becke-Johnson exchange potential";
Poster: 14th International Density Functional Theory Conference,
Athens, Greece;
29.08.2011
- 02.09.2011.
F. Tran, P. Blaha:
"Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set";
Poster: 14th International Density Functional Theory Conference,
Athens, Greece;
29.08.2011
- 02.09.2011.
P. Blaha:
"Simulations of XANES/ELNES spectra using the WIEN2k code based on DFT and beyond";
Hauptvortrag: Cecam workshop: Density functional theory and transition electron microscopy,
Lausanne, CH (eingeladen);
25.07.2011
- 27.07.2011.
P. Blaha, R. Laskowski:
"BSE calculations of L2,3 edges of transition metal compounds";
Hauptvortrag: Cecam workshop: X-ray spectroscopy: recent advances in modelling and new challenges,
Zürich, CH (eingeladen);
13.07.2011
- 15.07.2011.
P. Blaha:
"Theoretical simulations of solids using density functional theory and the WIEN2k code";
Vortrag: 16. Tagung Festkörperanalytik,
Wien;
04.07.2011
- 06.07.2011.
P. Blaha:
"An overview of the WIEN2k package";
Hauptvortrag: WIEN2k-2011,
State College, PA, USA;
28.06.2011
- 01.07.2011.
P. Blaha:
"Core level spectroscopy";
Vortrag: WIEN2k-2011,
State College, PA, USA;
28.06.2011
- 01.07.2011.
P. Blaha:
"Simulation of XANES/ELNES spectra using the WIEN2k code based on DFT and beyond";
Vortrag: Kolloquium Physikalische Chemie, Universität München,
München, Deuschland (eingeladen);
22.06.2011.
P. Blaha, D. Koller:
"Results of advanced DFT functionals with WIEN2k";
Vortrag: 2nd SFB-ViCoM Workshop,
Wien (eingeladen);
28.04.2011
- 29.04.2011.
F. Müller, S. Hüfner, H. Sachdev, R. Laskowski, P. Blaha, K. Schwarz:
"Epitaxial Growth of hexagonal Boron Nitride Monolayers by a three-step boration-oxydation-nitration process";
Vortrag: Frühjahrstagung des Arbeitskreises Festkörperphysik der DPG,
Dresden, Germany;
13.03.2011
- 18.03.2011.
P. Blaha:
"Electronic structure and atomic forces by WIEN2k";
Hauptvortrag: 3rd workshop on ab-initio phonon calculations,
Cracow, Poland (eingeladen);
01.12.2010
- 04.12.2010.
P. Blaha:
"Challenges of large-scale simulations with all-electron methods";
Hauptvortrag: CEAM workshop: How exciting! Hands-on workshop on excitations in solids employing the EXCITING code,
Lausanne, Schweiz (eingeladen);
11.11.2010
- 17.11.2010.
P. Blaha:
"An overview of P07";
Vortrag: ViCoM Workshop 2010,
Stadtschlaining;
28.10.2010
- 29.10.2010.
P. Blaha:
"Calculations of Hyperfine parameters in solids based on DFT and using WIEN2k";
Hauptvortrag: 3rd International Conference on Hyperfine Interactions and Nuclear Quadrupole Interactions,
Genf (eingeladen);
13.09.2010
- 17.09.2010.
P. Blaha, F. Tran, P. Haas:
"Insight and development of GGA functionals for solid state calculations";
Poster: Ψk-2010 Conference,
Berlin;
12.09.2010
- 16.09.2010.
E. Kabliman, P. Blaha:
"Ab-initio study of the stabilization of the misfit layer compound (PbS)1.13TaS2";
Vortrag: Ψk-2010 Conference,
Berlin;
12.09.2010
- 16.09.2010.
E. Kabliman, A. Ruban, P. Blaha, K. Schwarz:
"Disorder and atomic site distributions in the Fe-Cr and other binary alloys with the σ-phase structure";
Poster: Ψk-2010 Conference,
Berlin;
12.09.2010
- 16.09.2010.
H. Koch, R. Laskowski, P. Blaha:
"Adsorption of gold on the h-BN nanomesh";
Vortrag: Ψk-2010 Conference,
Berlin;
12.09.2010
- 16.09.2010.
F. Tran, P. Blaha:
"Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential";
Poster: Ψk-2010 Conference,
Berlin;
12.09.2010
- 16.09.2010.
E. Kabliman, P. Blaha, K. Schwarz, A. Ruban:
"The atomic site occupancies in the Fe-Cr σ-phase";
Vortrag: 17th Int. Conf. Solid Compounds of Transition Elements,
Annecy, France;
05.09.2010
- 10.09.2010.
P. Blaha:
"An overview of the WIEN2k package";
Hauptvortrag: 17th WIEN2k workshop,
Nantes (eingeladen);
05.07.2010
- 07.07.2010.
E. Kabliman, P. Blaha, K. Schwarz:
"Mechanism of stabilization of the misfit layer compound (PbS)1.14TaS2";
Poster: Summerschool on Computational Materials Science,
San Sebastian, Spain;
28.06.2010
- 03.07.2010.
P. Blaha:
"DFT functionals and their performance in solids";
Vortrag: Cecam workshop: Transport Phenomena in Molecular Nanostructures,
Zürich (eingeladen);
22.06.2010
- 25.06.2010.
P. Blaha:
"Materials science with WIEN2k: accuracy, efficiency and new features";
Vortrag: Physikkolloquium der Universität Giessen,
Giessen (eingeladen);
01.06.2010.
R. Laskowski, P. Blaha:
"The calculations of the XANES L edges of 3d compounds";
Vortrag: Theoretical Spectroscopy: DFT and Beyond for real materials; DPG Spring Meeting 2010,
Regensburg, Germany;
24.03.2010
- 26.03.2010.
F. Tran, P. Blaha:
"Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential";
Vortrag: Theoretical Spectroscopy: DFT and Beyond for real materials; DPG Spring Meeting 2010,
Regensburg, Germany;
24.03.2010
- 26.03.2010.
K. Schwarz, P. Blaha:
"Electronic structure of solids using WIEN2k";
Vortrag: GAMM 2010,
Karlsruhe, Germany (eingeladen);
22.03.2010
- 26.03.2010.
P. Blaha, H. Hsu, K. Umemoto, R. Wentzcovitch:
"Spin states and hyperfine interactions of iron in (Mg,Fe)SiO3 perovskite under pressure";
Vortrag: APS March Meeting 2010,
Portland, Oregon;
15.03.2010
- 19.03.2010.
P. Blaha:
"DFT based calculations of EELS using WIEN2k";
Hauptvortrag: Frontiers in EELS,
TU Wien, Vienna (eingeladen);
12.03.2010.
P. Blaha:
"The WIEN2k program package";
Hauptvortrag: 25. Workshop "Novel Materials and Superconductivity",
Planneralm (eingeladen);
20.02.2010
- 27.02.2010.
P. Blaha:
"Materials Science with WIEN2k: accuracy, efficiency and new features";
Hauptvortrag: 3rd Workshop on Novel Methods for Electronic Structure Calculations,
La Plata, Argentina (eingeladen);
14.10.2009
- 16.10.2009.
P. Haas, F. Tran, P. Blaha, K. Schwarz:
"Insight into the performance of (recently proposed) GGA functionals";
Poster: DFT09,
Lyon, France;
31.08.2009
- 04.09.2009.
F. Tran, P. Blaha, K. Schwarz:
"Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential";
Poster: DFT09,
Lyon, France;
31.08.2009
- 04.09.2009.
P. Blaha:
"Verwey Transition and Mössbauer Parameters in YBaFe2O5";
Hauptvortrag: ICAME 2009, International Conference on the Application of the Mössbauer Effect,
Vienna (eingeladen);
19.07.2009
- 24.07.2009.
P. Blaha:
"An overview of the new WIEN2k package";
Hauptvortrag: 16th WIEN2k workshop: WIEN2009@PennState,
PennState University, State College, PA, USA (eingeladen);
23.06.2009
- 26.06.2009.
K. Schwarz, P. Blaha, R. Laskowski:
"A new iterative diagonalization for WIEN2k";
Vortrag: Projektkoordinierungstreffen AGRID-2,
Linz;
28.04.2009.
P. Blaha:
"Magnetic and charge order phase transition in YBaFe2O5";
Vortrag: Psi-k meeting: "Magnetism in complex systems",
Wien (eingeladen);
16.04.2009
- 18.04.2009.
P. Blaha:
"EFG calculations using WIEN2k";
Vortrag: Workshop: "Understanding inorganic materials with the help of NMR spectroscopy and electronic structure calculations",
Dresden (eingeladen);
24.03.2009
- 25.03.2009.
P. Blaha:
"The structure of the h-BN/Rh(111) nanomesh";
Vortrag: Mini Symposium on Materials Theory,
Uppsala University, Sweden (eingeladen);
05.03.2009.
P. Blaha:
"Charge order and valence mixed YBaFe2O5 (Verwey transition)";
Hauptvortrag: 24. Workshop "Novel Materials and superconductors,
Planneralm (eingeladen);
21.02.2009
- 28.02.2009.
P. Blaha:
"Computational Materials Science with the WIEN2k code";
Vortrag: Computational Science and Engineering Workshop CSE2009,
Rust;
08.01.2009
- 09.01.2009.
P. Blaha:
"Unraveling the structure of the h-BN/Rh(111) nanomesh";
Vortrag: CMS boardmeeting 2008,
Wien;
28.11.2008
- 29.11.2008.
P. Blaha:
"Unraveling the structure of h-BN / TM(111) nanomeshes";
Hauptvortrag: 9th International Conference on the Structure of Surfaces (ICSOS 9),
Salvador, Brasil (eingeladen);
03.08.2008
- 08.08.2008.
P. Blaha:
"Electronic Structure and XANES/ELNES spectroscopy from DFT (WIEN2k) calculations";
Hauptvortrag: 1st International Workshop on Theoretical Calculations of Elnes and Xanes (TEX2008),
Nagoya, Japan (eingeladen);
02.07.2008
- 04.07.2008.
P. Blaha:
"Wien2k Tutorial";
Hauptvortrag: 1st International Workshop on Theoretical Calculations of Elnes and Xanes (TEX2008),
Nagoya, Japan (eingeladen);
02.07.2008
- 04.07.2008.
P. Blaha, K. Schwarz:
"Materialsimalationen auf atomarer Skala";
Vortrag: Austrian Grid 2 - Kickoff-Meeting,
Linz;
16.04.2008.
P. Blaha:
"APW based methods and the WIEN2k code";
Vortrag: Center for Computational Materials Science,
Wien (eingeladen);
31.03.2008.
P. Blaha:
"An overview of the WIEN2k program";
Hauptvortrag: 15th WIEN - workshop,
Vienna (eingeladen);
25.03.2008
- 29.03.2008.
M. Fischer, T. Malcherek, U. Bismayer, P. Blaha, K. Schwarz:
"Ab-initio calculation of structural instabilities in cadmium pyroniobate";
Poster: 16. Jahrestagung der Deutschen Gesellschaft für Kristallographie,
Erlangen, Deutschland;
03.03.2008
- 06.03.2008.
P. Blaha:
"Electronic structure, atomic forces, structural relaxations and phonons by WIEN2k";
Hauptvortrag: 2nd Workshop on ab-initio phonon calculations,
Krakov, Poland (eingeladen);
06.12.2007
- 08.12.2007.
P. Blaha:
"Density functional calculations for compounds with heavy elements";
Hauptvortrag: Structural Chemistry of Actinide and Lanthanide Inorganic Compounds,
St. Petersburg, Russland (eingeladen);
29.09.2007
- 01.10.2007.
M. Musso, A. Reinmüller, P. Knoll, H. Dittrich, K. Krenn, G. Schmidt, P. Blaha, K. Schwarz, C. Ambrosch-Draxl:
"Raman spectroscopy of Stibnite (Sb2S3)";
Poster: 57. Jahrestagung der Österreichischen Physikalischen Gesellschaft,
Krems;
24.09.2007
- 28.09.2007.
P. Blaha:
"Electronic structure calculations of solids with WIEN2k";
Hauptvortrag: 2nd MATCOR Summer School: "Theory of the Electronic Structure of Materials",
Königsfeld, Deuschland (eingeladen);
16.09.2007
- 21.09.2007.
P. Blaha:
"Electronic and geometric structure of the h-BN/Rh(111) nanomesh";
Hauptvortrag: Emmm 2007,
Moskau, Russland (eingeladen);
03.09.2007
- 07.09.2007.
F. Tran, P. Blaha, K. Schwarz, P. Novak:
"Implementation and test of various functionals for solid-state calculations";
Poster: DFT07,
Amsterdam, NL;
26.08.2007
- 30.08.2007.
P. Blaha:
"Theoretical simulations of the nanomesh";
Vortrag: Nanomesh-S - Brainstorming meeting,
Universität Zürich;
06.08.2007.
P. Blaha:
"An overview of the WIEN2k package";
Hauptvortrag: 14th WIEN2k workshop,
Singapore (eingeladen);
06.07.2007
- 09.07.2007.
P. Blaha, R. Laskowski, T. Gallauner, K. Schwarz:
"Simulations of the h-BN/Rh(111) nanomesh";
Hauptvortrag: ICMAT 2007,
Singapore (eingeladen);
01.07.2007
- 06.07.2007.
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"BN nanomesh on metal surfaces - Single layer model";
Vortrag: ICMAT 2007,
Singapore;
01.07.2007
- 06.07.2007.
K. Schwarz, P. Blaha:
"Materials Science with WIEN2k";
Vortrag: Aurora 2007 Conference on Scientific Computing,
Wien;
18.06.2007
- 20.06.2007.
P. Blaha:
"An overview of the new WIEN2k package.";
Hauptvortrag: WIEN2007 workshop,
PennState University, College Park, PA, USA;
11.06.2007
- 14.06.2007.
P. Blaha:
"Simulations of nanostructures and phase transitions using WIEN2k";
Vortrag: IMPRS Seminar, MPI Physics of Complex Systems,
Dresden;
11.04.2007.
P. Blaha:
"WIEN2k";
Hauptvortrag: Psi-k Training Graduate School,
Bristol, UK;
25.03.2007
- 31.03.2007.
M. Musso, A. Reinmüller, P. Knoll, W. Lottermoser, P. Madl, H. Dittrich, G. Schmidt, P. Blaha, K. Schwarz, C. Ambrosch-Draxl, K. Krenn:
"A Raman spectroscopic study of Stibnite (Sb2S3)";
Poster: 22th workshop on "Novel materials and superconductors",
Planneralm, Austria;
10.02.2007
- 17.02.2007.
P. Blaha:
"WIEN2k: an augmented-plane-wave + local-orbitals method";
Vortrag: Forward Look on European Computational Science: Atomistic Simulations,
Jülich, Germany (eingeladen);
13.11.2006
- 14.11.2006.
P. Blaha, C. Hebert:
"EELS simulations with WIEN2k";
Vortrag: 5. Workshop on EELS/EFTEM,
Wien;
27.09.2006
- 30.09.2006.
M. Musso, H. Dittrich, G. Schmidt, P. Blaha, K. Schwarz, P. Knoll:
"A raman spectroscopic study of stibnite Sb2S3";
Poster: 56. Jahrestagung der Österreichischen Physikalischen Gesellschaft,
Graz;
18.09.2006
- 21.09.2006.
P. Blaha, R. Laskowski, T. Gallauner, K. Schwarz:
"h-BN on transition metal surfaces";
Hauptvortrag: Nanomesh Workshop 2006,
Braunwald,CH (eingeladen);
17.09.2006
- 20.09.2006.
M. Corso, A. Goriachko, R. Laskowski, S. Berner, M. Morscher, H. Over, P. Blaha, T. Greber, J. Osterwalder:
"Is short-rang order detrimental to long-range order in large-scale self-assembly";
Vortrag: Nanomesh Workshop 2006,
Braunwald, CH;
17.09.2006
- 20.09.2006.
T. Gallauner, P. Blaha, K. Schwarz:
"Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/Ni(111)";
Poster: Nanomesh Workshop 2006,
Braunwald, CH;
17.09.2006
- 20.09.2006.
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"Interaction of h-BN with metal surfaces";
Vortrag: Nanomesh Workshop 2006,
Braunwald, CH;
17.09.2006
- 20.09.2006.
P. Blaha:
"Theoretical description of transition metal compounds using WIEN2k";
Vortrag: Swiss Light Source, PSI,
Villingen (eingeladen);
30.06.2006
- 30.06.2006.
G. Schmidt, P. Blaha, K. Schwarz:
"DFT-Berechnungen von Sulfosalzen mit WIEN2k";
Vortrag: Universität Salzburg,
Salzburg;
14.06.2006.
P. Blaha:
"An overview of the WIEN2k package";
Vortrag: 12th WIEN2k workshop,
Wien (eingeladen);
19.04.2006
- 20.04.2006.
P. Blaha:
"Large scale computations with WIEN2k";
Vortrag: Universität Santiago de Compostela,
Spanien (eingeladen);
22.03.2006
- 28.03.2006.
P. Blaha:
"Charge and orbital ordering in solids";
Vortrag: Institut for High Performance Computing, Singapore,
Singapore (eingeladen);
13.03.2006
- 17.03.2006.
P. Blaha:
"The ferroelectric phase transition in Aurivillius compounds";
Vortrag: Institut for High Performance Computing, Singapore,
Singapore (eingeladen);
13.03.2006
- 17.03.2006.
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"Boron nitride nanomesh on metal surfaces";
Vortrag: 21. Workshop on Novel Materials and Superconductivity,
Planneralm/Stmk.;
11.02.2006
- 18.02.2006.
P. Blaha, K. Schwarz, R. Laskowski, T. Gallauner:
"The BN/Me(111) interface";
Vortrag: Nanomesh Steering-Committee,
Nottingham/UK (eingeladen);
05.12.2005.
P. Blaha:
"WIEN2k calculations for solids";
Vortrag: Symposium: Theoretical and experimental electronic structure in the solid state,
Bratislava, Slovakia (eingeladen);
02.12.2005.
P. Blaha:
""k-point summation, electron temperature and more ..."";
Vortrag: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions,
IPAM at UCLA, Los Angeles, CA, USA (eingeladen);
30.10.2005
- 05.11.2005.
P. Blaha:
"Introduction to the WIEN2k code";
Vortrag: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions,
IPAM at UCLA, Los Angeles, CA, USA (eingeladen);
30.10.2005
- 05.11.2005.
P. Blaha:
"Spin-orbit coupling, magnetism and strongly correlated electrons";
Vortrag: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions,
IPAM at UCLA, Los Angeles, CA, USA (eingeladen);
30.10.2005
- 05.11.2005.
V. Pardo, P. Blaha, K. Schwarz, D. Baldomir:
"Possible non-collinear configurations in BaCoO3";
Vortrag: SCES 05 (Strongly correlated electron systems),
Wien;
26.07.2005
- 30.07.2005.
P. Blaha:
"An overview of the WIEN2k package";
Vortrag: 11th WIEN2k Workshop: Wien2005,
Kyoto, Japan (eingeladen);
15.05.2005
- 19.05.2005.
P. Blaha:
"Electronic Structure and Spectroscopy from DFT (WIEN2k) calculations";
Vortrag: EDGE 2005,
Grundlsee, Austria (eingeladen);
01.05.2005
- 05.05.2005.
P. Blaha:
"Simulations for the BN-nanomesh";
Vortrag: Nanomesh Steering-Committee,
Zürich/CH (eingeladen);
19.04.2005.
P. Blaha:
"Insight into the electronic structure of solids ";
Vortrag: Universität Nantes, Institut des Matériaux Jean Rouxel,
Nantes, Frankreich (eingeladen);
01.04.2005.
P. Blaha:
"Insight into the electronic structure of solids from DFT (WIEN2k) calculations";
Vortrag: Universität Rennes, Inst. Chemie,
Rennes, Frankreich (eingeladen);
30.03.2005.
P. Blaha:
"Frustration, magnetic and orbital ordering in TM-oxides";
Vortrag: 2nd International Symposium: New materials with high spin-polarization,
Burg Rothenfles/Main, Germany (eingeladen);
26.02.2005
- 28.02.2005.
P. Blaha:
"Phase transitions, orbital and charge ordering in 3d and 4d transition metal oxides";
Vortrag: 20. Workshop on Novel materials and Superconductivity,
Planneralm, Austria (eingeladen);
13.02.2005
- 19.02.2005.
V. Pardo, J. Rivas, D. Baldomir, P. Blaha, M. Iglesias, K. Schwarz:
"Magnetic Clusters in the series SrxBa1-xCoO3 described using WIEN2k";
Poster: 20. Workshop on Novel materials and Superconductivity,
Planneralm, Austria;
13.02.2005
- 19.02.2005.
P. Blaha:
"Physical and structural parameters from DFT calculations";
Vortrag: Danish Chemical Society - Winter Meeting,
Aarhus, Dk (eingeladen);
21.01.2005.
P. Blaha:
"Phonons and Phasetransitions";
Vortrag: TMR-workshop on FLAPW development,
Jülich, D (eingeladen);
10.12.2004
- 11.12.2004.
P. Blaha:
"Electronic structure, atomic forces and structural relaxations by WIEN2k";
Vortrag: Workshop on ab initio phonon calculations,
Cracow, Pl (eingeladen);
02.12.2004
- 04.12.2004.
P. Blaha:
"Planning of the new Aurora-cluster";
Poster: 10th Aurora plenary meeting,
Pöllauberg, Stmk;
26.11.2004
- 28.11.2004.
M. Iglesias, A. M. Rodriguez, P. Blaha, D. Baldomir, M. Pereiro, J. Botana, J. Arias, K. Schwarz:
"Ab initio electronic structure of rare earth orthoferrites";
Poster: JEMS'04 (Joint European Magnetism Symposium),
Dresden, Germany;
05.09.2004
- 10.09.2004.
V. Pardo, P. Blaha, M. Iglesias, D. Baldomir, K. Schwarz, M. Pereiro, J. Botana, J. Arias:
"Ab initio study of magnetic and orbital ordering in BaCoO3";
Vortrag: JEMS'04 (Joint European Magnetism Symposium),
Dresden, Germany;
05.09.2004
- 10.09.2004.
P. Blaha:
"An overview of WIEN2k";
Vortrag: Wien2k workshop: WIEN2004,
PennState University, State College, USA (eingeladen);
12.07.2004
- 15.07.2004.
P. Blaha:
"Unxepected structure and chemical bonding in Pyrochlore Y2Nb2O7";
Vortrag: GRC Conference: Electron Distribution and Chemical Bonding,
Mount Holyoke College, MA, USA (eingeladen);
04.07.2004
- 09.07.2004.
V.N. Strocov, R. Claessen, P. Blaha:
"Photoemission final states in Bi2212: Diffraction effects in the shadow Fermi surface";
Poster: 16th Int. Vacuum Congress,
Venice, Italy;
28.06.2004
- 02.07.2004.
P. Blaha:
"WIEN2k and the APW+lo method";
Vortrag: International School on Synchrotron Radiation 2004,
Beijing, China (eingeladen);
21.06.2004
- 26.06.2004.
V. Pardo, P. Blaha, K. Schwarz, M. Iglesias, D. Baldomir, J. Arias:
"Magnetic structure and orbital ordering in BaCoO3 using WIEN2k";
Poster: 19. Workshop on Novel Materials and Superconductivity,
Planneralm;
22.02.2004
- 28.02.2004.
J. Schweifer, K. Schwarz, P. Blaha:
"W2Grid, a grid computing infrastructure for WIEN2k";
Poster: 19. Workshop on Novel Materials and Superconductivity,
Planneralm;
22.02.2004
- 28.02.2004.
P. Blaha:
"Strongly correlated solids";
Vortrag: 10th Int.Conf. on Density Functional Theory in Chemistry and Physics,
Brussels, Belgium (eingeladen);
07.09.2003
- 12.09.2003.
J. Davaasambuu, V. Kochin, A. Pucher, S. Gorfman, V. Tsirelson, P. Blaha, U. Pietsch:
"The Atomistic Origin of the Inverse Piezoelectric Effect in a-SiO2 and a-GaPO4";
Poster: Sagamore XIV,
Broome, Australien;
13.08.2003
- 18.08.2003.
J.M. Perez-Mato, P. Blaha, K. Parlinski, K. Schwarz, M. Aroyo, L. Elcoro, Z. Izaola:
"Competing instabilities in ferroelectric Aurivillius compounds";
Vortrag: European meeting on Ferroelectricity, EMF 2003,
Cambridge, UK (eingeladen);
03.08.2003
- 08.08.2003.
P. Blaha:
"The full-potential LAPW and APW methods";
Vortrag: Application of Density-Functional Theory in Condensed-Matter Physics, Surface Physics,Chemistry, Engineering, and Biology,
Berlin, Deutschland (eingeladen);
21.07.2003
- 30.07.2003.
P. Blaha:
"Theoretical charge density studies in condensed systems";
Vortrag: ECDM-III,
Sandbjerg Estate, Denmark (eingeladen);
24.06.2003
- 29.06.2003.
J. Davaasambuu, V. Kochin, A. Pucher, S. Gorfman, V. Tsirelson, P. Blaha, U. Pietsch:
"The atomistic origin of the inverse piezoelectric effect in alpha-SiO2 and GaPO4";
Poster: ECDM-III,
Sandbjerg Estate, Denmark;
24.06.2003
- 29.06.2003.
P. Blaha:
"An overview of the WIEN2k package";
Vortrag: 9th WIEN workshop,
Vienna (eingeladen);
23.04.2003
- 26.04.2003.
R. Laskowski, P. Blaha, K. Schwarz:
"Non-collinear magnetism ";
Vortrag: 9th WIEN workshop,
Vienna (eingeladen);
23.04.2003
- 26.04.2003.
J.M. Perez-Mato, P. Blaha, M. Aroyo, K. Schwarz, K. Parlinski:
"The mechanism of ferroelectricity in Aurivillius materials";
Vortrag: 9th WIEN workshop,
Vienna (eingeladen);
23.04.2003
- 26.04.2003.
V.N. Strocov, R. Claessen, P. Blaha:
"Unoccupied band structure of Bi2212 by very low energy electron diffraction: Origin of the final state effects in photoemission";
Poster: Spring meeting of the German Physical Society,
Dresden, Germany;
24.03.2003
- 28.03.2003.
P. Blaha:
"Overview of the APW+lo method as embodied in WIEN2k";
Vortrag: March Meeting 2003: Tutorial,
Austin, TX, USA (eingeladen);
02.03.2003.
K. Schwarz, P. Blaha, R. Laskowski, G.K.H. Madsen:
"Overview of WIEN2k";
Vortrag: TMR-workshop on FLAPW development,
Juelich, BRD (eingeladen);
10.02.2003
- 11.02.2003.
P. Blaha:
"Electronic structure calculations and a comparison with experiment: success and failure";
Vortrag: 3rd Rigi Workshop: Crystal Physics: Measuring, calculating and predicting physical properties of crystals,
Hotel Rigi Kulm, Rigi, Switzerland (eingeladen);
01.08.2002
- 05.08.2002.
P. Blaha:
"An overview of the new WIEN2k package";
Vortrag: WIEN2002: WIEN2k Workshop @ Penn State,
PennState University, State College, USA (eingeladen);
22.07.2002
- 25.07.2002.
P. Blaha:
"Charge distribution and EFGs in Cuprates using the LDA+U method";
Vortrag: ESCM2002: Electronic Structure and Computational Magnetism,
Washington DC, USA (eingeladen);
15.07.2002
- 17.07.2002.
G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh:
"Magnetic inclusion compounds: The alkali-electro sodalites and rare-earth containing chlathrates";
Poster: ESCM2002: Electronic Structure and Computational Magnetism,
Washington Dc, USA;
15.07.2002
- 17.07.2002.
P. Blaha:
"Electronic structure calculations and Mössbauer parameters - Recent advances";
Vortrag: 5th Seeheim Workshop on Mössbauer Spectroscopy,
Lufthansa Training Center Seeheim, Germany (eingeladen);
21.05.2002
- 26.05.2002.
P. Blaha:
"Introduction to WIEN2k";
Vortrag: Workshop on Computational Condensed Matter Physics,
Isfahan, Iran (eingeladen);
15.04.2002
- 25.04.2002.
P. Blaha:
"Berechnung elektronischer Eigenschaften";
Vortrag: Seminar Universität Saarbrücken,
Saarbrücken, Germany (eingeladen);
08.01.2002.
Dissertationen (eigene und begutachtete)
J. Planer:
"Surface and Bulk Characterization of Transition Metal Oxides: A Density Functional Theory Study of ZrO2 and VO2";
Betreuer/in(nen), Begutachter/in(nen): C. Franchini, P. Blaha, J. Redinger, F. Mittendorfer;
Institut für Angewandte Physik (IAP),
2021;
Rigorosum: 08.10.2021.
Verena Pramhaas:
"Operando SFG Spectroscopy of Pt/ZrO2 ALD Model Catalysts";
Betreuer/in(nen), Begutachter/in(nen): G. Rupprechter, Ch. Rameshan, P. Blaha, U. Diebold;
Technische Universität Wien | Fakultät für Technische Chemie | Institut für Materialchemie | E165,
2018;
Rigorosum: 20.12.2018.
W. Mayr-Schmölzer:
"Adsorption of Small Molecules and Metal Adatoms on Complex Oxide Surfaces: A Density Functional Theory Study";
Betreuer/in(nen), Begutachter/in(nen): J. Redinger, F. Mittendorfer, P. Blaha, M. Weinert;
Institut für Angewandte Physik (E134),
2018;
Rigorosum: 10.10.2018.
F. Karsai:
"Improved ground and excited states using MBPT and DFT methods within the APW framework";
Betreuer/in(nen), Begutachter/in(nen): P. Blaha, J. Redinger;
Materialchemie,
2015;
Rigorosum: 27.03.2015.
D. Koller:
"Excited States studied with Density Functional Theory using local and non-local potentials";
Betreuer/in(nen), Begutachter/in(nen): C. Ambrosch-Draxl, P. Blaha;
Institut für Materialchemie,
2013;
Rigorosum: 29.08.2013.
T. Gallauner:
"Theoretical Investigations of the Hexagonal Boron Nitride Nanomesh";
Betreuer/in(nen), Begutachter/in(nen): P. Blaha, T. Greber;
Institut für Materialchemie,
2011;
Rigorosum: 14.03.2011.
P. Haas:
"The Generalized Gradient Approximation in Solids and Molecules";
Betreuer/in(nen), Begutachter/in(nen): P. Blaha, G. Madsen;
Institut für Materialchemie,
2011;
Rigorosum: 25.01.2011.
J. Paier:
"Hartree-Fock calculations using plane waves";
Betreuer/in(nen), Begutachter/in(nen): G. Kresse, P. Blaha, J. Hafner;
Fak.Physik, Universität Wien,
2008;
Rigorosum: 28.01.2008.
G. Dazinger:
"C-C-Kupplungsreaktionen an späten Übergangsmetallkomplexen";
Betreuer/in(nen), Begutachter/in(nen): K. Kirchner, P. Blaha;
E163 Institut für Angewandte Synthesechemie,
2006.
Diplom- und Master-Arbeiten (eigene und betreute)
H. Schmidtbauer:
"Adsorptionsmechanismen von Alkinolen als Korrosionsinhibitoren an Stahl: Quantenmechanische Berechnungen mit WIEN2k";
Betreuer/in(nen): P. Blaha, H. Danninger;
Materialchemie,
2013.
Wissenschaftliche Berichte
P. Blaha:
"Katalyse mittels Gold Nono-Partikeln auf dem Rh-BN Nanomesh";
Bericht für Forschungsprojekte am Vienna Scientific Cluster, ZID - TU Wien;
2012;
41 S.
P. Blaha, K. Schwarz:
"Abschlussbericht AGRID-2";
Bericht für Austrian Grid-2; BMWF;
Berichts-Nr. 2,
2009;
3 S.
P. Blaha, K. Schwarz:
"Materialsimulationen auf atomarer Skala";
Bericht für Deliverable Agrid-2, BMWF;
Berichts-Nr. 3,
2009;
18 S.
P. Blaha, K. Schwarz:
"Austrain Grid Bericht 2008-1";
Bericht für Bundesministerium für Wissenschaft und Forschung;
2008;
4 S.
P. Mohn, J. Hafner, C. Dellago, G. Kresse, G. Kahl, R. Podloucky, J. Redinger, P. Blaha, K. Held, E. Kozeschnik:
"Center for Computational Materials Science: Progress report 2005-2008";
Bericht für Wissenschaftsministerium;
2008;
155 S.
J. Osterwalder, P. Blaha et al.:
"Nanomesh: Final Report";
Bericht für European Commission;
2008;
13 S.
J. Osterwalder, P. Blaha et al.:
"Nanomesh: Periodic actvity report";
Bericht für European Commission;
2008;
68 S.
J. Schweifer, F. Tran, P. Blaha, K. Schwarz:
"Report on the optimization of W2GRID";
Bericht für Austrian Grid II;
Berichts-Nr. 1,
2008;
7 S.
J. Schweifer, P. Blaha, K. Schwarz:
"Rechenumgebung für materialwissenschaftliche Anwendungen";
Bericht für ZID-TUW;
2007;
2 S.
P. Blaha:
"EU-Projekt Nanomesh: Jahresbericht 2006";
Bericht für EU Kommission;
2006;
3 S.
P. Blaha:
"Nanomesh - Midterm report";
Bericht für EU;
2006;
8 S.
O. Koch, P. Blaha, K. Schwarz:
"Davidson-Like Iterative Methods for Generalized Eigenproblems Occurring in Self-Consistent Field Computations of the Electronic Structure";
Bericht für Austrian Grid;
Berichts-Nr. AG-DA7-1-2006_v1,
2006;
22 S.
J. Schweifer, P. Blaha, K. Schwarz:
"Report on grid middleware requirements for WIEN2k";
Bericht für Austrian Grid;
Berichts-Nr. AG-DA7-3-2006_v1,
2006;
7 S.
J. Schweifer, F. Tran, P. Blaha, K. Schwarz:
"Test calculations with WIEN2k on AGrid";
Bericht für Austrian Grid;
Berichts-Nr. AG-DA7-2-2006_v1,
2006;
7 S.
P. Blaha, K. Schwarz, R. Laskowski, T. Gallauner:
"Simulations of the Nanomesh";
Bericht für EU-Projekt Nanomesh, interner report;
2005.
P. Blaha, K. Schwarz, J. Schweifer, R. Laskowski, B. Olejnik:
"Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k";
Bericht für ZID TU-Wien;
2005;
5 S.
P. Blaha:
"Highly correlated systems";
Bericht für FWF (Zwischenbericht P14699);
2004.
P. Blaha:
"Highly correlated systems";
Bericht für FWF (Endbericht P14699);
2004.
P. Blaha, K. Schwarz, C. Först, J. Schweifer, R. Laskowski, B. Olejnik:
"Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k";
Bericht für ZID TU-Wien;
2004.
P. Blaha:
"Highly correlated systems";
Bericht für FWF (Zwischenbericht P14699);
2003.
P. Blaha, K. Schwarz, C. Först, J. Schweifer, B. Olejnik, R. Laskowski:
"Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k";
Bericht für ZID-TUW;
2003.
P. Blaha:
"Highly correlated systems";
Bericht für FWF (Zwischenbericht P14699);
2002.
P. Blaha, K. Schwarz, D.F. Kvasnicka, G.K.H. Madsen, R. Laskowski:
"Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k";
Bericht für ZID-TUW;
2002.
