Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
377 records (2002 - 2022)
Publications in Scientific Journals
D. Dinu, P. Bartl, P. Quoika, M. Podewitz, K. Liedl, H. Grothe, T. Loerting:
"Increase of Radiative Forcing through Midinfrared Absorption by Stable CO2 Dimers?";
Journal of Physical Chemistry A (invited),
126
(2022),
19;
2966
- 2975.
More information
J. Doumont, F. Tran, P. Blaha:
"Implementation of self-consistent MGGA functionals in augmented plane wave based methods";
Physical Review B,
105
(2022),
195138.
More information
P. Blaha, H. Chermette:
"Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday";
Computation,
10
(2022),
78.
More information
O. Rubel, P. Blaha:
"Length-Gauge Optical Matrix Elements in WIEN2k";
Computation,
10
(2022),
22.
More information
S. Weber, M. Glavic, B. Stöger, M. Podewitz, E. Pittenauer, L.F. Veiros, K. Kirchner:
"Manganese-Catalyzed Dehydrogenative Silylation of Alkenes Following two Parallel Inner-Sphere Pathways";
Journal of the American Chemical Society,
143
(2021),
17825
- 17832.
More information
A. Kundu, X. Yang, J. Ma, T. Feng, J. Carrete, X. Ruan, G.K.H. Madsen, W. Li:
"Ultrahigh Thermal Conductivity of θ-Phase Tantalum Nitride";
Physical Review Letters,
126
(2021),
115901;
1
- 6.
M. Fava, N. Protik, C. Li, N. Ravichandran, J. Carrete, A. Roekeghem, G.K.H. Madsen, N. Mingo, D. Broido:
"How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study";
npj Computational Materials,
7
(2021),
54;
1
- 7.
M. Arrigoni, G.K.H. Madsen:
"Evolutionary computing and machine learning for discovering of low-energy defect configurations";
npj Computational Materials,
7
(2021),
71;
1
- 13.
M. Fava, B. Dongre, J. Carrete, A. Roekeghem, G.K.H. Madsen, N. Mingo:
"Effects of doping substitutions on the thermal conductivity of half-Heusler compounds";
Physical Review B,
103
(2021),
174112;
1
- 10.
J. Frerichs, J. Koppe, S. Engelbert, L. Heletta, G. Brunklaus, M. Winter, G.K.H. Madsen, M. Hansen:
"119Sn and 7Li Solid-State NMR of the Binary Li-Sn Intermetallics: Structural Fingerprinting and Impact on the Isotropic 119Sn Shift via DFT Calculations";
Chemistry of Materials,
33
(2021),
10;
3499
- 3514.
M. Arrigoni, G.K.H. Madsen:
"Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python";
Computer Physics Communications,
264
(2021),
107946;
1
- 9.
X. Zhou, Z. Meng, S. Picaud, M. Devel, J. Carrete, G.K.H. Madsen, Y. Zhou, Z. Wang:
"Influence of Onion-like Carbonaceous Particles on the Aggregation Process of Hydrocarbons";
ACS Omega,
6
(2021),
42;
27898
- 27904.
K. Belbase, A. Tröster, P. Blaha:
"Stress tensor in the linearized augmented plane wave method";
Physical Review B,
104
(2021),
174113.
More information
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),
125.
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),
155127.
More information
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),
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),
104103.
More information
H. Saini, M. Laurien, P. Blaha, O. Rubel:
"WloopPHI: A tool for ab initio characterization of Weyl semimetals";
Computer Physics Communications,
270
(2022),
108147.
More information
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),
101751.
More information
E. Al-Sayed, S. Nandan, E. Tanuhadi, G. Giester, M. Arrigoni, G.K.H. Madsen, A. Cherevan, D. Eder, A. Rompel:
"Phosphate‐Templated Encapsulation of a {CoII4O4} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts";
ChemSusChem,
14
(2021),
12;
2529
- 2536.
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),
11206
- 11215.
More information
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),
eabf9134.
More information
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),
094108.
More information
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),
085310.
More information
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),
e2013386118.
More information
O. Rubel, F. Tran, X. Rocquefelte, P. Blaha:
"Perturbation approach to ab initio effective mass calculations";
Computer Physics Communications,
261
(2021),
107648.
More information
F. Saiz, J. Carrete, R. Rurali:
"Optimisation of the thermoelectric efficiency of zirconium trisulphide monolayers through unixial and biaxial strain";
Nanoscale Advances,
2
(2020),
5352
- 5361.
A. Roekeghem, J. Carrete, S. Curtarolo, N. Mingo:
"High-throughput study of the static dielectri constant at high temperatures in oxide and fluoride cubic perovskites";
Physical Review Materials,
4
(2020),
113804.
Z. Meng, Z. Wu, J. Carrete, Z. Wang:
"Twisted bilayer graphene as a linear nanoactuator";
Physical Review B,
102
(2020),
155424.
R. Gupta, B. Dongre, C. Bera, J. Carrete:
"The effect of janus asymmetry on thermal transport in SnSSe";
The Journal of Physical Chemistry C,
124
(2020),
17476
- 17484.
F. Saiz, J. Carrete, R. Rurali:
"Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles";
Nanomaterials,
10
(2020),
704.
V. Goméz-Gonzaléz, J. Otero-Mato, H. Montes-Campos, X. García-Andrade, A. García-Fuente, A. Vega, J. Carrete, O. Cabeza, L. Gallego, L. Varela:
"Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids";
Journal of Molecular Liquids,
303
(2020),
112647.
P. Kovacs, X. Zhu, J. Carrete, G.K.H. Madsen, Z. Wang:
"Machine-learning prediction of infrared spectra of interstellar polycyclic aromatic hydrocarbons";
Astrophysical Journal,
902
(2020),
2;
100.
T. Jia, J. Carrete, Z. Feng, S. Guo, Y. Zhang, G.K.H. Madsen:
"Localized dimers drive strong anharmonicity and low lattice thermal conductivity in ZnSe2";
Physical Review B,
102
(2020),
125204.
A. Cresti, J. Carrete, H. Okuno, T. Wang, G.K.H. Madsen, N. Mingo, P. Pochet:
"Growth, charge and thermal transport of flowered graphene";
Carbon,
161
(2020),
259
- 268.
A. Kundu, J. Ma, J. Carrete, G.K.H. Madsen, W. Li:
"Anomalously large lattice thermal conductivity in metallic tungsten carbide and its origin in the electronic structure";
Materials Today Physics,
13
(2020),
100214.
M. Arrigoni, G.K.H. Madsen:
"A comparative first-principles investigation on the defect chemistry of TiO2 anatase";
Journal of Chemical Physics,
152
(2020),
4;
044110.
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 pages.
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),
1055
- 1070.
More information
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),
269.
More information
P. Borlido, J. Schmidt, A. Huran, F. Tran, M. Marquez, S. Botti:
"Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning";
npj Computational Materials,
6
(2020),
96.
More information
P. Borlido, J. Doumont, F. Tran, M. Marquez, S. Botti:
"Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids";
Journal of Chemical Theory and Computation,
16
(2020),
3620
- 3627.
More information
M. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. Elena, A. Garcia, V. García-Suárez, L. Genovese, W. Huhn, G. Huhs, S. Kokott, E. Kücükbenli, A. Larsen, A. Lazzaro, I. Lebedeva, L. Yingzhou, D. Lopéz-Duran, P. López-Tarifa, M. Lüders, M. Marquez, J. Minar, S. Mohr, A. Mostofi, A. O´Cais, M. Payne, T. Ruh, D. Smith, J. Soler, D. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent:
"The CECAM electronic structure library and the modular software development paradigm";
Journal of Chemical Physics,
153
(2020),
024117.
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),
024407.
More information
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),
18102
- 18111.
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.
More information
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),
268.
More information
K. Schwarz:
"Book review of: Application-Driven Quantum and Statistical Physics. A Short Course for Future Scientists and Engineers. Volume 1: Foundations. Volume 2: Equilibrium; by Jean-Michel Gillet";
Acta Crystallographica Section A,
76
(2020),
267.
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),
074101.
More information
A. Tröster, W. Schranz, S. Ehsan, K. Belbase, P. Blaha:
"Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF3";
Crystals,
10
(2020),
124.
More information
A. Kundu, F. Otte, J. Carrete, P. Erhart, W. Li, N. Mingo, G.K.H. Madsen:
"Effect of local chemistry and structure on thermal transport in doped GaAs";
Physical Review Materials,
3
(2019),
094602.
More information
M. Arrigoni, G.K.H. Madsen:
"Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of semiconductor materials: the cases of AlAs and BAs";
Computational Materials Science,
156
(2019),
354
- 360.
More information
J. Carrete, V. Ngoc Tuoc, G.K.H. Madsen:
"Using nanotubes to study the phonon spectrum of two-dimensional materials";
Physical Chemistry Chemical Physics,
21
(2019),
5215
- 5223.
More information
J. Carrete, M. Lopéz-Suaréz, M. Raya-Moreno, A. Bochkarev, M. Royo, G.K.H. Madsen, X. Cartoixà, N. Mingo, R. Rurali:
"Phonon transport across crystal-phase interfaces and twin boundaries in semiconducting nanowires";
Nanoscale,
11
(2019),
16007
- 16016.
More information
P. Kaur, G.K.H. Madsen, C. Bera:
"Thermoelectric figure of merit and thermal conductivity of type-I clathrate alloy nanowires";
MRS Communications,
9
(2019),
370
- 374.
More information
B. Dongre, J. Carrete, S. Wen, J. Ma, W. Li, N. Mingo, G.K.H. Madsen:
"Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si";
Journal of Materials Chemistry A,
8
(2020),
1273
- 1278.
More information
A. García-Fuente, J. Carrete, A. Vega, L. Gallego:
"Tunable gap in stable arsenene nanoribbons opens the door to electronic applications";
RSC Advances,
9
(2019),
11818
- 11823.
More information
N. A. Katcho, J. Carrete, M. Reynaud, G. Rousse, M. Casas-Cabanas, N. Mingo, J. Rodriguez-Carvajal, J. Carrasco:
"An investigation of the structural properties of Li and Na fast ion conductors using high-throughput bond-valence calculations and machine learning";
Journal of Applied Crystallography,
52
(2019),
148
- 157.
More information
X. Chen, J. Carrete, S. Sullivan, A. van Roekeghem, Z. Li, X. Li, J. Zhou, N. Mingo, L. Shi:
"Coupling of Spinons with Defects and Phonons in the Spin Chain Compound Ca2CuO3";
Physical Review Letters,
122
(2019),
185901.
More information
A. van Roekeghem, B. Vermeersch, J. Carrete, N. Mingo:
"Thermal Resistance of GaN/AlN Graded Interfaces";
Physical Review Applied,
11
(2019),
034036.
More information
R. Gupta, B. Kaur, J. Carrete, C. Bera:
"A theoretical model of the thermoelectric properties of SnSxSe1−x and how to further enhance its thermoelectric performance";
Journal of Applied Physics,
126
(2019),
225105.
More information
G. Romano, A. M. Kolpak, J. Carrete:
"Parameter-free model to estimate thermal conductivity in nanostructured materials";
Physical Review B,
100
(2019),
4.
More information
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;
1
- 18.
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),
045901.
More information
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),
16102.
More information
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),
110902.
More information
P. Borlido, T. Aull, A. Huran, F. Tran, M. Marques, S. Botti:
"Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids";
Journal of Chemical Theory and Computation,
15
(2019),
5069
- 5079.
More information
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),
063602.
More information
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),
164119.
More information
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),
115101.
More information
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),
390
- 396.
More information
L. Felgitsch, M. Bichler, J. Burkart, B. Fiala, T. Häusler, R. Hitzenberger, H. Grothe:
"Heterogeneous Freezing of Liquid Suspensions Including Juices and Extracts from Berries and Leaves from Perennial Plants";
Atmosphere,
10 (1)
(2019),
37;
1
- 22.
More information
B. Traore, G. Bouder, W. Lafargue-Dit-Hauret, X. Rocquefelte, C. Katan, F. Tran, M. Kepenekian:
"Efficient and accurate calculation of band gaps of halide perovskites with the Tran-Blaha modified Becke-Johnson potential";
Physical Review B,
99
(2019),
035139.
F. Tran, P. Blaha:
"Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density";
Physical Review Materials,
2
(2018),
120801(R).
More information
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),
235205.
More information
E. Gossett, C. Toher, C. Oses, O. Isayev, F. Legrain, F. Rose, E. Zurek, J. Carrete, N. Mingo, A. Tropsha, S. Curtarolo:
"AFLOW-ML: A RESTful API for machine-learning predictions of materials properties";
Computational Materials Science,
152
(2018),
134
- 145.
More information
V. Goméz-Gonzaléz, A. García-Fuente, A. Vega, J. Carrete, O. Cabeza, L. Gallego, L. Varela:
"Density Functional Study of Charge Transfer at the Graphene/Ionic Liquid Interface";
The Journal of Physical Chemistry C,
122
(2018),
15070
- 15077.
More information
J. Carrete, B. Vermeersch, L. Thumfart, R. Kakodkar, G. Trevisi, P. Frigeri, L. Seravalli, J. Feser, A. Rastelli, N. Mingo:
"Predictive Design and Experimental Realization of InAs/GaAs Superlattices with Tailored Thermal Conductivity";
The Journal of Physical Chemistry C,
122
(2018),
4054
- 4062.
More information
Y. Zhu, J. Carrete, Q. Meng, N. Mingo, P. Jiang, B. Xinhe:
"Independently tuning the power factor and thermal conductivity of SnSe via Ag2S addition and nanostructuring";
Journal of Materials Chemistry A,
6
(2018),
7959
- 7966.
More information
T. Wang, J. Carrete, N. Mingo, G.K.H. Madsen:
"Phonon scattering by dislocations in GaN";
ACS Applied Materials & Interfaces,
11
(2019),
6 pages.
More information
B. Dongre, J. Carrete, N. Mingo, G.K.H. Madsen:
"Ab-inito lattice thermal conductivity of bulk and thin-film α-Al2O3";
MRS Communications,
8
(2018),
3;
1119
- 1123.
More information
F. Legrain, A. Roekeghem, S. Curtarolo, J. Carrete, G.K.H. Madsen, N. Mingo:
"Vibrational properties of metastable polymorph structures by machine learning";
Journal of Chemical Information and Modeling,
58
(2018),
6 pages.
More information
A. Katre, J. Carrete, T. Wang, G.K.H. Madsen, N. Mingo:
"Phonon transport unveils the prevalent point defects in GaN";
Physical Review Materials,
2
(2018),
5.
More information
G.K.H. Madsen, J. Carrete, M. J. Verstraete:
"BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients";
Computer Physics Communications,
231
(2018),
140;
145 pages.
More information
B. Dongre, J. Carrete, A. Katre, N. Mingo, G.K.H. Madsen:
"Resonant phonon scattering in semiconductors";
Journal of Materials Chemistry C,
6
(2018),
4961
- 4967.
More information
R. Stern, T. Wang, J. Carrete, N. Mingo, G.K.H. Madsen:
"The influence of point defects on the thermal conductivity in FeSi";
Physical Review B,
97
(2018),
195201.
More information
M. Bagheri, P. Blaha:
"DFT calculations of energy dependent XPS valence band spectra";
Journal of Electron Spectroscopy and Related Phenomena,
230
(2019),
1
- 9.
More information
M. Arrigoni, J. Carrete, N. Mingo, G.K.H. Madsen:
"First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder";
Physical Review B,
98
(2018),
115205.
More information
M. Arrigoni, G.K.H. Madsen:
"Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The cases of AlAs and BAs";
Computational Materials Science,
156
(2019),
354
- 356.
More information
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),
1802566.
More information
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),
144105.
More information
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;
17000961
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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),
093610.
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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),
045136.
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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),
3287
- 3292.
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S. Höfinger, T. Ruh, E. Haunschmid:
"Fast Approximate Evaluation of Parallel Overhead from a Minimal Set of Measured Execution Times";
Parallel Processing Letters,
28
(2018),
1850003
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A. Genoni, L. Bucinsky, N. Claiser, J. Contreras-Garcia, B. Dittrich, P. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J. Gillet, D. Jayatilaka, P. Macchi, A. Madsen, L. Massa, C. Matta, K. Merz, P. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky:
"Quantum Crystallography: Current Developments and Future Perspectives";
Chemistry - A European Journal,
1
(2018),
1
- 2.
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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),
023802.
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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),
1657
- 1669.
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C. Moritz, C. Dellago, A. Tröster:
"Interplay of fast and slow dynamics in rare transition pathways: The disk- to-slab transition in the 2d Ising model";
Journal of Chemical Physics,
147
(2017),
152714.
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V. Soprunyuk, S. Puchberger, A. Tröster, E. Vives, E.K.H. Salje, W. Schranz:
"Strain intermittency due to avalanches in ferroelastic and porous materials";
Journal of Physics: Condensed Matter,
29
(2017),
224002.
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S. Puchberger, V. Soprunyuk, W. Schranz, A. Tröster, K. Roleder, A. Majchrowski, M. Carpenter, E.K.H. Salje:
"The noise of many needles: Jerky domain wall propagation in PbZrO3 and LaAlO3";
APL Materials,
5
(2017),
046102.
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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),
28454
- 28461.
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T. Wang, J. Carrete, A. van Roekeghem, N. Mingo, G.K.H. Madsen:
"Ab initio phonon scattering by dislocations";
Physical Review B,
95
(2017),
245304;
1
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J. Wang, G.K.H. Madsen, R. Drautz:
"Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study";
Modelling and Simulation in Materials Science and Engineering,
26
(2018),
025008;
1
- 23.
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F. Legrain, J. Carrete, A. van Roekeghem, G.K.H. Madsen, N. Mingo:
"Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods";
Journal of Physical Chemistry B,
Special Issue: Miquel B. Salmeron Festschrift
(2017),
1;
1
- 8.
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A. Katre, J. Carrete, B. Dongre, G.K.H. Madsen, N. Mingo:
"Exceptionally Strong Phonon Scattering by B Substitution in Cubic SiC";
Physical Review Letters,
119
(2017),
075902;
1
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B. Dongre, T. Wang, G.K.H. Madsen:
"Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity";
Modelling and Simulation in Materials Science and Engineering,
25
(2017),
25;
1
- 8.
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J. Carrete, B. Vermeersch, A. Katre, A. van Roekeghem, T. Wang, G.K.H. Madsen, N. Mingo:
"almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials";
Computer Physics Communications,
220
(2017),
220;
351
- 362.
More information
K. Schwarz:
"Challenges for Theory and Computation";
Computation,
5
(2017),
49.
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),
230
- 238.
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),
054103.
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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),
12398
- 12406.
More information
K. Schwarz:
"Nachruf auf Heinrich Nöth";
Almanach der Österreichischen Akademie (invited),
166
(2017),
321
- 323.
K. Schwarz:
"Nachruf auf Walter Kohn";
Almanach der Österreichischen Akademie (invited),
166
(2017),
293
- 297.
R. Chmielowski, S. Bhattacharya, S. Jacob, D. Pere, A. Jakob, K. Moriya, B. Delatouche, P. Roussel, G.K.H. Madsen, G. Dennler:
"Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite";
Scientific Reports,
7
(2017),
46630;
1
- 11.
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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),
3380
- 3386.
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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),
3318
- 3325.
More information
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),
064111.
More information
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),
014408.
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W. Li, J. Carrete, G. Madsen, N. Mingo:
"Influence of the optical-acoustic phonon coupling on phonon scattering and thermal conductivity";
Physical Review B,
93
(2016),
205203-1
- 205203-5.
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),
064115.
More information
Simen Eliassen, A. Katre, G.K.H. Madsen, C. Persson, O. Lovvik, K. Berland:
"Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes";
Physical Review B,
95
(2017),
045202;
1
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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),
753
- 760.
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R. Stern, B. Dongre, G. Madsen:
"Extrinsic doping of the half-Heusler compounds";
Nanotechnology,
27
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1
- 6.
More information
A. Dewandre, O. Hellman, S. Bhattacharya, A.H. Romero, G.K.H. Madsen, M. J. Verstraete:
"Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles";
Physical Review Letters,
117
(2016),
27;
276601-1
- 276601-6.
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R. Stern, G.K.H. Madsen:
"Ab-initio investigation of the anomalous phonon softening in FeSi";
Physical Review B,
94
(2016),
144304-1
- 144304-7.
S. Bhattacharya, G.K.H. Madsen:
"A novel p-type half-Heusler from high-throughput transport and defect calculations";
Journal of Materials Chemistry C,
4
(2016),
11261
- 11268.
A. Nagy, K. Schwarz:
"Special Issue "50th Anniversary of the Kohn-Sham Theory-Advances in Density Functional Theory"";
Computation,
4
(2016),
45.
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S. Khan, P. Blaha, H. Ebert, J. Minar, O. Sipr:
"Magnetocrystalline anisotropy of FePt: A detailed view";
Physical Review B,
94
(2016),
144436.
More information
L. Lukashuk, K. Föttinger, E. Kolar, Ch. Rameshan, D. Teschner, M. Hävecker, A. Knop-Gericke, N. Yigit, H. Li, E. McDermott, M. Stöger-Pollach, G. Rupprechter:
"Operando XAS and NAP-XPS studies of preferential CO oxidation on Co3O4 and CeO2-Co3O4 catalysts";
Journal of Catalysis,
344
(2016),
1
- 15.
More information
F. Tran, P. Blaha, M. Betzinger, S. Blügel:
"Approximations to the exact exchange potential: KLI versus semilocal";
Physical Review B,
94
(2016),
165149.
More information
K. Schwarz, L. Sham, A. Mattsson, M. Scheffler:
"Obituary for Walter Kohn (1923-2016)";
Computation,
4
(2016),
40.
More information
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),
35605.
More information
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),
23329
- 23338.
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),
11170
- 11179.
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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),
8921
- 8926.
More information
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),
204120.
More information
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),
094704.
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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),
2407
- 2412.
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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),
162
- 168.
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K. Lejaeghere, P. Blaha, K. Schwarz, P. Thunström et al.:
"Reproducibility in density functional theory calculations of solids";
Science,
351
(2016),
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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),
1
- 11.
More information
H. Jiang, P. Blaha:
"GW with linearized augmented plane waves extended by high-energy local orbitals";
Physical Review B,
93
(2016),
115203.
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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),
15380.
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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),
144107.
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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),
4717
- 4726.
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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),
49
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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),
075440.
More information
R. Laskowski, P. Blaha:
"NMR Shielding in Metals Using the Augmented Plane Wave Method";
Journal of Physical Chemistry C,
119
(2015),
19390
- 19396.
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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),
237601.
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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),
165121.
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R. Laskowski, P. Blaha:
"Understanding of 33S NMR Shielding in Inorganic Sulfides and Sulfates";
Journal of Physical Chemistry C,
119
(2015),
731
- 740.
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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.
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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),
1215
- 1218.
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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),
035136.
More information
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),
7531
- 7537.
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A. Tröster, W. Schranz, F. Karsai, P. Blaha:
"Fully Consistent Finite-Strain Landau Theory for High-Pressure Phase Transitions";
Physical Review X,
4
(2014),
031010.
More information
M. Iannuzzi, F. Tran, R. Widmer, T. Dienel, K. Radican, Y. Ding, J. Hutter, O. Groening:
"Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh";
Physical Chemistry Chemical Physics,
16
(2014),
12374
- 12384.
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),
2617
- 2623.
F. Tran, F. Karsai, P. Blaha:
"Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods";
Physical Review B,
89
(2014),
155106.
Z. Li, Y. Li, P. Blaha, N. Kioussis:
"Predicted topological phase transition in the SmS Kondo insulator under pressure";
Physical Review B,
89
(2014),
121117 (R).
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),
125429.
More information
R. Laskowski, P. Blaha:
"Calculating NMR chemical shifts using the augmented plane-wave method";
Physical Review B,
89
(2014),
014402.
Z. Wang, X. Hao, S. Gerhold, Z. Novotny, C. Franchini, E. McDermott, K. Schulte, M. Schmid, U. Diebold:
"Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO3(110)-(4 × 1)";
Journal of Physical Chemistry C,
117
(2013),
26060
- 26069.
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),
2511.
D. Koller, P. Blaha, F. Tran:
"Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter";
Journal of Physics: Condensed Matter,
25
(2013),
435503.
K. Schwarz, R. Breitling, C. Allen:
"Computation: A New Open Access Journal of Computational Chemistry, Computational Biology and Computational Engineering";
Computation,
1
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27
- 30.
V. Kahlenberg, L. Perfler, J. Konzett, P. Blaha:
"Structural, Spectroscopic, and Computational Studies on Tl4Si5O12: A Microporous Thallium Silicate";
Inorganic Chemistry,
52
(2013),
8941
- 8949.
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),
724
- 728.
More information
R. Laskowski, P. Blaha, F. Tran:
"Assessment of DFT functionals with NMR chemical shifts";
Physical Review B,
87
(2013),
195130.
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),
115108.
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),
075114.
E. Assmann, P. Blaha, R. Laskowski, K. Held, S. Okamoto, G. Sangiovanni:
"Oxide Heterostructures for Efficient Solar Cells";
Physical Review Letters,
110
(2013),
078701.
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),
075143.
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),
085118.
M. Inamdar, M. Kriegisch, A. Sidorenko, H. Müller, A. Prokofiev, P. Blaha, S. Paschen:
"Quantum oscillations in ultra pure PtSn4";
Solid State Phenomena,
194
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88
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Z. Li, R. Laskowski, T. Iitaka, T. Tohyama:
"First-principles calculation of helical spin order in iron perovskite SrFeO3 and BaFeO3";
Physical Review B,
85
(2012),
134419.
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),
759.
More information
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),
086401.
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),
155404.
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),
134406.
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),
77
- 85.
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),
654
- 668.
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),
064437.
R. Laskowski, P. Blaha:
"Origin of NMR shielding in fluorides";
Physical Review B,
85
(2012),
245117.
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),
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),
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),
140404.
D. Koller, F. Tran, P. Blaha:
"Improving the modified Becke-Johnson exchange potential";
Physical Review B,
85
(2012),
155109.
F. Tran:
"On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals";
Physics Letters A,
376
(2012),
879
- 882.
R. Laskowski, P. Blaha:
"Calculations of NMR chemical shifts with APW-based methods";
Physical Review B,
85
(2012),
035132.
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),
224507.
H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
"Adsorption of gold atoms on the h-BN/Rh(111) nanomesh";
Physical Review B,
84
(2011),
245410.
X. Rocquefelte, K. Schwarz, P. Blaha:
"Comment on ``High-Tc Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide´´";
Physical Review Letters,
107
(2011),
23971.
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),
184206.
N. Christensen, A. Svane, M. Cardona, A. Chantis, R. Laskowski, M. Schilfgaarde van, T. Kotani:
"Calculations of quasi-particle spectra of semiconductors under pressure";
Physica Status Solidi B - Basic Solid State Physics,
248
(2011),
1096
- 1101.
J. Liu, B. Luo, R. Laskowski, K. Yao:
"Noncollinear magnetic ground state of PrFeAsO";
EPL,
93
(2011),
17003.
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),
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),
235118.
D. Koller, F. Tran, P. Blaha:
"Merits and limits of the modified Becke-Johnson exchange potential";
Physical Review B,
83
(2011),
195134.
P. Haas, F. Tran, P. Blaha, K. Schwarz:
"Construction of an optimal GGA functional for molecules and solids";
Physical Review B,
83
(2011),
205117.
E. Kabliman, A. Ruban, P. Blaha, K. Schwarz:
"The atomic site occupancies in the Fe-Cr σ-phase";
Solid State Phenomena,
170
(2011),
13
- 16.
N. Christensen, A. Svane, R. Laskowski, B. Palanivel, P. Modak, A. Chantis, M. Schilfgaarde van, T. Kotani:
"Electronic properties of 3R-CuAlO2 under pressure: Three theoretical approaches";
Physical Review B,
81
(2010),
045203.
P. Blaha:
"Theoretical material science using WIEN2k on the VSC";
ZIDline,
23
(2011),
6
- 7.
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),
118501.
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),
092201.
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),
205212.
K. Schwarz, P. Blaha, S. Trickey:
"Electronic structure of solids with WIEN2k";
Molecular Physics (invited),
108
(2010),
3147
- 3166.
R. Laskowski, P. Blaha:
"Understanding the L2,3 x-ray absorption spectra of early 3d transition elements";
Physical Review B,
82
(2010),
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),
113406.
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),
100406 (R).
E. Kabliman, P. Blaha, K. Schwarz:
"Ab initio study of stabilization of the misfit layer compound (PbS)1.14TaS2";
Physical Review B,
82
(2010),
125308.
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),
024403.
P. Blaha:
"Calculations of Mössbauer parameters in solids by DFT bandstructure calculations";
Journal of Physics: Conference Series (invited),
217
(2010),
012009.
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),
19
- 26.
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),
125136.
R. Laskowski, P. Blaha:
"Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)";
Physical Review B,
81
(2010),
075418.
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),
045502.
N. Christensen, I. Gorczyca, R. Laskowski, A. Svane, R. Albers, A. Chantis, T. Kotani, M. van Schilfgaarde:
"Electronic and optical properties of III-nitrides under pressure";
Physica Status Solidi B - Basic Solid State Physics,
246
(2009),
570
- 575.
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),
195109.
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),
453
- 460.
E. Kabliman, A. Mirzoev, A. Udovskii:
"First-Principles Simulation of an Ordered Sigma Phase of the Fe-Cr System in the Ferromagnetic State";
Physics of Metals and Metallography,
108
(2009),
435
- 440.
L. Marks, N Chiaramonti, F. Tran, P. Blaha:
"The small unit cell reconstructions of SrTiO3(1 1 1)";
Surface Science,
603
(2009),
2179
- 2187.
F. Tran, P. Blaha:
"Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential";
Physical Review Letters,
102
(2009),
226401.
P. Haas, F. Tran, P. Blaha:
"Erratum: Calculation of the lattice constant of solids with semilocal functionals";
Physical Review B,
79
(2009),
209902(E).
P. Walther, M. Puchberger, R. Kogler, K. Schwarz, U. Schubert:
"Ligand dynamics on the surface of zirconium oxo clusters";
Physical Chemistry Chemical Physics,
11
(2009),
3640
- 3647.
R. Laskowski, N. Christensen, P. Blaha, B. Palanivel:
"Strong excitonic effects in CuAlO2 delafossite transparent conductive oxides";
Physical Review B,
79
(2009),
165209.
C. Spiel, P. Blaha, K. Schwarz:
"Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2O5";
Physical Review B,
79
(2009),
115123.
P. Haas, F. Tran, P. Blaha:
"Calculation of the lattice constant of solids with semilocal functionals";
Physical Review B,
79
(2009),
085104.
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),
104210.
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),
245119.
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),
195412.
P. Novak, I. Chaplygin, G. Seifert, S. Gemming, R. Laskowski:
"Ab-initio calculation of exchange interactions in YMnO3";
Computational Materials Science,
44
(2008),
79
- 81.
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),
784
- 790.
P. Blöchl, C. Först, C. Ashman, K. Schwarz, A. Huamantinco:
"Molecular design of interfaces based on density-functional simulations";
Zeitschrift für Anorganische und Allgemeine Chemie,
2006
(2006),
2075.
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),
014108.
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),
045409.
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),
094124.
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),
184104.
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),
165120.
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),
1824.
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),
85123.
K. Ong, P. Blaha, P. Wu:
"Origin of the light green color and electronic ground state of LaCrO3";
Physical Review B,
77
(2008),
073102.
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),
075415.
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),
064207.
R. Laskowski, N. Christensen:
"Pressure-induced delocalization-to-localization transition of excitons in AlN";
Physical Review B,
75
(2007),
201202.
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),
11873
- 11884.
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),
165120.
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),
114
- 118.
More information
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),
59902.
S. Sferco, P. Blaha, K. Schwarz:
"Deep multilayer relaxations on the Al(001) surface: Ab initio all-electron calculations";
Physical Review B,
76
(2007),
075428.
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),
025502.
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),
5115
- 5119.
S. Palacios, R. Iglesias, D. Martínez-Blanco, P. Gorria, M. Perez, J. Blanco, A. Hernando, K. Schwarz:
"High-temperature anti-Invar behavior of γ-Fe precipitates in FexCu1-x solid solutions: Ferromagnetic phases";
Physical Review B,
72
(2005),
172401.
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),
634
- 640.
F. Tran, P. Blaha, K. Schwarz:
"Band gap calculations with Becke-Johnson exchange potential";
Journal of Physics: Condensed Matter,
19
(2007),
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),
115131.
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),
092401.
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),
106802.
R. Laskowski, N. Christensen:
"Ab initio calculations of excitons in AlN and Elliott´s model";
Physical Review B,
74
(2006),
075203.
R. Laskowski, N. Christensen:
"Ab initio calculation of excitons in ZnO";
Physical Review B,
73
(2006),
045201.
R. Laskowski, N. Christensen:
"Optical properties of AlN and GaN under pressure: An ab-initio study";
Physica Status Solidi B - Basic Solid State Physics,
244
(2007),
17
- 23.
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),
036214.
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),
3912
- 3916.
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),
134426
- 134426-6.
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),
155108-1
- 155108-10.
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),
321
- 326.
V. Pardo, P. Blaha, K. Schwarz, D. Baldomir:
"Possible non-collinear magnetic configurations in BaCoO3";
Physica B: Condensed Matter,
378-380
(2006),
556
- 557.
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),
237101.
K. Schwarz:
"Materials design of solid electrolytes";
Proceedings of the National Academy of Science of the USA,
103
(2006),
3497.
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),
553
- 556.
J. Schäfer, M. Hoinkis, E. Rotenberg, P. Blaha, R. Claessen:
"Fermi surface and electron correlation effects of ferromagnetic iron";
Physical Review B,
72
(2005),
155115.
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),
29
- 33.
More information
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),
174108.
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),
3637
- 3643.
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),
085221.
C. Först, K. Schwarz, P. Blöchl:
"Structural and Electronic Properties of the Interface between the High-k Oxide LaAlO3 and Si(001)";
Physical Review Letters,
95
(2005),
137602.
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),
301
- 313.
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),
10C307.
F. Nastos, B. Olejnik, K. Schwarz, J. Sipe:
"Scissors implementation within length-gauge formulations of the frequency-dependent nonlinear optical response of semiconductors";
Physical Review B,
72
(2005),
045223
- 045231.
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),
114
- 125.
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon";
Microelectronic Engineering,
80
(2005),
402
- 407.
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),
124703.
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),
396
- 399.
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),
349
- 352.
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),
550
- 556.
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),
214111.
P. Blaha, D.J. Singh, K. Schwarz:
"Geometric Frustration, Electronic Instabilities, and Charge Singlets in Y2Nb2O7";
Physical Review Letters,
93
(2004),
216403.
V. Pardo, J. Rivas, D. Baldomir, P. Blaha, K. Schwarz, J. Arias:
"Evidence for magnetic clusters in BaCoO3";
Physical Review B,
70
(2004),
212404.
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),
144422.
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),
1967
- 1972.
C. Ashman, C. Först, K. Schwarz, P. Blöchl:
"Chemistry of La on the Si(001) surface from first principles";
Physical Review B,
70
(2004),
155330
- 155339.
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),
183
- 188.
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),
140408(R).
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),
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),
4324
- 4331.
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),
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),
065501
- 065504.
C. Ashman, C. Först, K. Schwarz, P. Blöchl:
"First-principles calculations of strontium on Si(001)";
Physical Review B,
69
(2004),
075309
- 075321.
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),
045320
- 045326.
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"The interface between silicon and a high-k oxide";
Nature,
427
(2004),
53
- 56.
K. Schwarz:
"DFT calculations of solids with LAPW and WIEN2k";
Journal of Solid State Chemistry,
176
(2003),
319.
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),
144509
- 144513.
K. Schwarz, P. Blaha:
"Solid state calculations using WIEN2k";
Computational Materials Science,
28
(2003),
259
- 273.
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),
125212
- 125217.
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),
125111
- 125121.
A. Riss, P. Blaha, K. Schwarz, J. Zemann:
"Theoretical explanation of the octahedral distortion in FeF2 and MgF2";
Zeitschrift für Kristallographie,
218
(2003),
585
- 589.
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),
085404
- 085411.
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),
437
- 451.
G.K.H. Madsen, P. Blaha:
"Collapse of the antiferromagnetic ground state in the alkali-metal electrosodalites";
Physical Review B,
67
(2003),
085107
- 085112.
R. Laskowski, P. Blaha, K. Schwarz:
"Charge distribution and chemical bonding in Cu2O";
Physical Review B,
67
(2003),
075102
- 075110.
P. Blöchl, C. Först, J. Schimpl:
"The Projector Augmented Wave Method: Ab-initio Molecular Dynamics with full Wave Functions";
Bulletin of Materials Science,
26
(2003),
33
- 41.
C. Först, P. Blöchl, K. Schwarz:
"Heteroepitaxial Growth of High-K Gate Oxides on Silicon: Insights from First-Principles Calculations on Zr on Si(001)";
Computational Materials Science,
27
(2003),
70
- 74.
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;
049603.
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;
8030
- 8035.
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),
195104
- 195112.
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),
283
- 286.
More information
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),
1029
- 1033.
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),
1243
- 1247.
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),
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),
1281
- 1285.
D.J. Singh, P. Blaha, K. Schwarz, J.O. Sofo:
"Electronic structure of the pyrochlore metals Cd2Os2O7 and Cd2Re2O7";
Physical Review B,
65
(2002),
155109
- 155117.
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),
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),
71
- 76.
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),
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;
291
- 303.
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;
096402
- 096405.
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),
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),
134104
- 134112.
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),
423
- 427.
Contributions to Books
C. Toher, C. Oses, D. Hicks, E. Gossett, F. Rose, P. Nath, D. Usanmaz, D. Ford, E. Perim, C. Calderon, J. Plata, Y. Lederer, M. Jahnátek, W. Setyawan, S. Wang, J. Xue, K. Rasch, R. Chepulskii, R. Taylor, G. Gomez, H. Shi, A. Supka, R. Al Orabi, P. Gopal, F. Cerasoli, L. Liyanage, H. Wang, I. Siloi, L. Agapito, C. Nyshadham, G. Hart, J. Carrete, F. Legrain, N. Mingo, E. Zurek, O. Isayev, A. Tropsha, S. Sanvito, R. Hanson, I. Takeuchi, M. Mehl, A. Kolmogorov, K. Y. Yang, P. D´Amico, A. Calzolari, M. Costa, R. De Gennaro, M. Nardelli, M. Fornari, O. Levy, S. Curtarolo:
"The AFLOW Fleet for Materials Discovery";
in: "Handbook of Materials Modeling",
W. Andreoni, S. Yip (ed.);
Springer,
Cham,
2016,
ISBN: 978-3-319-42913-7,
1
- 19.
More information
K. Schwarz, P. Blaha:
"DFT calculations of solids in the ground state";
in: "Structures on different time scales",
T. Woike, D. Schaniel (ed.);
de Gruyter,
Berlin,
2018, (invited),
ISBN: 978-3-11-044209-0,
67
- 100.
K. Schwarz, P. Blaha:
"DFT Calculations for Real Solids";
in: "Handbook of Solid State Chemistry:",
Volume 5: Theoretical Description;
issued by: Richard Dronkowski, Shinichi Kikkawa, Andreas Stein;
Wiley-VCH,
Weinheim, Germany,
2017, (invited),
987-3-527-32587-0,
227
- 260.
V. Soprunyuk, S. Puchberger, W. Schranz, A. Tröster, E. Vives, E.K.H. Salje:
"Towards a Quantitative Analysis of Crackling Noise by Strain Drop Measurements";
in: "Avalanches in Functional Materials and Geophysics",
E.K.H. Salje, A. Saxena, A. Planes (ed.);
Springer,
2017,
59
- 76.
K. Schwarz:
"Computation of Materials Properties at the Atomic Scale";
in: "Selected Topics in Applications of Quantum Mechanics",
issued by: Mohammad Reza Pahlavani;
InTech,
2015, (invited),
ISBN: 978-953-51-2126-8,
275
- 310.
F. Tran, T. Wesolowski:
"Semilocal Approximations for the Kinetic Energ";
in: "Recent Progress in Orbital-free Density Functional Theory",
issued by: Wesolowski, Tomasz A. ; Wang, Yan Alexander;
World Scientific,
2013,
429
- 442.
K. Schwarz, P. Blaha:
"Electronic Structure of Solids and Surfaces with WIEN2k";
in: "Practical Aspects of Computational Chemistry I",
Springer Science + Business Media,
2012, (invited),
ISBN: 978-94-007-0918-8,
191
- 207.
P. Blaha:
"Mössbauer parameters from DFT-based WIEN2k calculations for extended systems";
in: "Mössbauer Spectroscopy and Transition Metal Chemistry",
issued by: P. Gütlich, E.Bill and A.X. Trautwein;
Springer,
Berlin,
2011, (invited),
ISBN: 978-3-540-88427-9,
85 pages.
More information
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"Modelling of Growth of High-k Oxides on Semiconductors";
in: "Advanced Gate Stacks for High-Mobility Semiconductors",
issued by: A.Dimoulas, E.Gusev, P.C.McIntyre, M.Heyns;
Springer-Verlag,
Berlin,
2007,
ISBN: 3-540-71490-1,
165
- 179.
G.W. Pohl, K. Schwarz:
"Transatlantic Science";
in: "Reflections from the Frontiers: Explorations for the Future, Gordon research conferences 1931-2006",
issued by: A.A.Daemmrich, N.R.Gray, L.Shaper;
Chemical Heritage Foundation,
Philadelphia,
2006,
ISBN: 0-941901-39-4,
123
- 124.
K. Schwarz:
"Electrons";
in: "International Tables for Crystallography, Volume D, Physical Properties of Crystals",
A. Authier (ed.);
Kluwer Academic Publishers,
2003, (invited),
ISBN: 1-4020-0714-0,
294
- 313.
Contributions to Proceedings
L. Lindenthal, J. Popovic, J. Raschhofer, T. Ruh, R. Rameshan, A. Nenning, A.K. Opitz, Ch. Rameshan:
"Characterization of novel doped perovskite catalysts - tailored exsolution of metal nanoparticles";
in: "Vienna Young Scientists Symposium",
Book-of-Abstracts.com / D.I. Krebs,
Gumpoldskirchen,
2019,
ISBN: 978-3-9504017-9-0,
98
- 99.
More information
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,
973
- 978.
More information
J. Schweifer, P. Blaha, K. Schwarz:
"The WIEN2k application plug-in for W2GRID";
in: "2nd Austrian Grid Symposium",
issued by: J. Volkert, T. Fahringer, D. Kranzlmüller, W. Schreiner;
Österreichische Computer Gesellschaft,
OGC (Wien),
2007,
978-33-85403-221-2,
179
- 191.
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 (ed.);
Österreichische Computer Gesellschaft,
2006,
ISBN: 3-85403-210-2,
25
- 35.
P. Blaha:
"Karlheinz Schwarz";
in: "Proceedings of the International Conference on DFT+TEM 2006",
DFTEM 2006,
Wien,
2006,
ISBN: 3-902548-00-2,
3.
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 (ed.);
Proceedings,
Vienna, Austria,
2002, (invited).
Talks and Poster Presentations (with Proceedings-Entry)
L. Lindenthal, R. Rameshan, J. Popovic, T. Ruh, J. Raschhofer, A. Nenning, A.K. Opitz, Ch. Rameshan:
"Tailoring Catalyst Surfaces for Chemical Energy Conversion - Operando Spectroscopic Studies of Nanoparticle Exsolution";
Talk: E-MRS 2019 Fall Meeting,
Warschau;
09-16-2019
- 09-19-2019; in: "E-MRS Conference Programme - Fall Meeting 2019",
(2019),
323.
L. Lindenthal, J. Popovic, J. Raschhofer, T. Ruh, R. Rameshan, A. Nenning, A.K. Opitz, Ch. Rameshan:
"Enhancing Catalytic Activity by Electrochemically driven Metal Nanoparticle Exsolution - Controlling the Catalyst Surface Structure in Real Time";
Talk: Operando Surface Catalysis Meeting,
Oslo;
01-29-2019
- 02-01-2019; in: "Operando Surface Catalysis Meeting",
(2019),
35 pages.
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";
Talk: International Conference on Renewable Energy ICREN 2018,
Barcelona, Spanien;
04-25-2018
- 04-27-2018; in: "Practical Informations",
Prem C (ed.);
(2018),
67
- 68.
L. Felgitsch, M. Bichler, H. Grothe:
"Macromolecular Ice Nuclei of Biological Origin and their Possible Atmospheric Relevance";
Talk: 2nd International Conference on Atmospheric Dust,
Castellaneta Marina;
06-12-2016
- 06-17-2016; in: "Scientific Research Abstracts",
5
(2016),
ISBN: 978-88-7522-091-4;
54.
More information
M. Bichler, L. Felgitsch, V. Seidl-Seiboth, H. Grothe:
"Ice Nucleation Triggered by Biological Substances";
Poster: EGU General Assembly 2015,
Vienna;
04-12-2015
- 04-17-2015; in: "Geophysical Research Abstracts",
ol. 17, EGU2015-1805
(2015).
More information
L. Felgitsch, M. Bichler, T. Häusler, V. Weiss, M. Marchetti-Deschmann, G. Allmaier, H. Grothe:
"Molecular Ice Nucleation Activity of Birch Pollen";
Poster: EGU General Assembly 2015,
Vienna;
04-12-2015
- 04-17-2015; in: "Geophysical Research Abstracts",
Vol. 17, EGU2015-1560
(2015).
More information
L. Lukashuk, H. Li, N. Yigit, E. McDermott, E. Carlson, K. Föttinger, G. Rupprechter:
"Operando X-ray Absorption Spectroscopy Studies of Co3O4 and CeO2-Co3O4 Catalysts during Preferential CO Oxidation";
Poster: XII EuropaCat "Catalysis: Balancing the use of fossil and renewable resources",
Kazan, Russland;
08-30-2015
- 09-04-2015; in: "EuropaCat XII",
(2015),
389.
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;
08-31-2015
- 09-04-2015; in: "Book of Abstracts",
(2015),
412.
More information
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;
06-21-2015
- 06-25-2015; in: "7th International Workshop on Surface Physics, Program & Abstracts",
(2015),
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;
09-16-2012
- 09-21-2012; in: "Proceedings of the 15th European Microscopy Congress",
D.J. Stokes, W.M. Rainforth (ed.);
The Royal Microscopical Society,
Vol. 2: Physical Sciences: Tools and Techniques
(2012),
ISBN: 978-0-9502463-6-9;
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;
08-28-2011
- 09-02-2011; in: "European Conference on Surface Science - ECOSS 28",
(2011),
177.
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";
Talk: APS March Meeting 2011,
Dallas, Texas;
03-21-2011
- 03-25-2011; in: "Bulletin of the American Physical Society",
Bulletin of the American Physical Society,
Volume 56, Number 1
(2011),
Q23.00004.
R. Wentzcovitch, H. Hsu, P. Blaha, C. Leighton:
"Cobalt spin state and hyperfine interaction in ferromagnetic insulating LaCoO3 thin films";
Talk: APS March Meeting 2011,
Dallas, Texas;
03-21-2011
- 03-25-2011; in: "Bulletin of the American Physical Society",
Bulletin of the American Physical Society,
Volume 56, Number 1
(2011),
W17.00002.
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";
Talk: APS March Meeting 2011,
Dallas, Texas;
03-21-2011
- 03-25-2011; in: "Bulletin of the American Physical Society",
Bulletin of the American Physical Society,
Volume 56, Number 1
(2011),
P31.00006.
P. Blaha, I. Mazin, M. Johannes:
"An empirical method to account for spin-fluctuation suppression of magnetism in Fe pnictides";
Talk: APS March Meeting 2011,
Dallas, Texas;
03-21-2011
- 03-25-2011; in: "Bulletin of the American Physical Society",
Bulletin of the American Physical Society,
Volume 56, Number 1
(2011),
Y26.00010.
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;
10-27-2010
- 10-29-2010; in: "Electron Microscopy ETH Zürich (EMEZ)",
(2010),
40.
K. Schwarz:
"How mathematics can speed up quantum mechanical calculations of solids";
Talk: 6th Vienna Conference on Mathematical Modelling MATHMOD 2009,
Vienna (invited);
02-11-2009
- 02-13-2009; in: "Mathmod Vienna09",
ARGESIM Reports,
34
(2009),
ISBN: 978-3-901608-34-6;
386.
P. Blaha:
"Unraveling the structure of h-BN / TM(111) nanomeshes with ab initio calculations";
Keynote Lecture: 1st International Symposium on Advanced Microscopy and Theoretical Calculations,
Nagoya, Japan (invited);
06-29-2008
- 06-30-2008; in: "Proceedings of the 1st International Symposium on Advanced Microscopy and Theoretical Calculations",
AMTC Letters,
1
(2008),
ISSN: 1882-9465;
144
- 145.
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;
04-21-2006
- 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
ISBN: 3-902548-00-2;
91
- 94.
M. Body, C. Legein, J. Buzare, F. Calvayrac, G. Silly, P. Blaha:
"Ab initio calculations of 27Al quadrupolar parameters in fluoroaluminates";
Talk: DFTEM 2006,
Wien;
04-21-2006
- 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
56
- 59.
J.M. Perez-Mato, P. Blaha, M. Aroyo, A. Garcia, K. Schwarz:
"Complex structural instabilities in ferroelectrics: soft modes and beyond";
Keynote Lecture: DFTEM 2006,
Wien (invited);
04-21-2006
- 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
ISBN: 3-902548-00-2;
60
- 63.
C. Först, A. Huamantinco, C. Ashman, P. Blöchl, K. Schwarz:
"Analysis and design of materials-processes for future transistors";
Keynote Lecture: DFTEM 2006,
Wien (invited);
04-21-2006
- 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
ISBN: 3-902548-00-2;
35.
P. Novak, F. Tran, P. Blaha, K. Schwarz:
"Exact exchange and hybrid methods for correlated electrons";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
09-17-2005
- 09-21-2005; in: "Psi-K 2005 Conference",
(2005),
403.
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;
09-17-2005
- 09-21-2005; in: "Psi-K 2005 Conference",
(2005),
296.
K. Schwarz, P. Blaha, D.J. Singh:
"Geometric frustration, electron instabilities and charge singlets in Y2Nb2O7";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
09-17-2005
- 09-21-2005; in: "Psi-K 2005 Conference",
(2005),
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;
09-11-2005
- 09-15-2005; in: "DFT05",
Chimia,
59/7-8
(2005),
ISSN: 0009-4293;
428.
K. Schwarz, P. Blaha:
"Chemical bonding based on Charge Density Calculations for Solids";
Poster: IUCR 2005,
Florence;
08-23-2005
- 08-31-2005; in: "XX Congress of the IUCr",
Acta Cryst.,
A61
(2005),
C427.
K. Schwarz, P. Blaha:
"Crystal structure predictions with WIEN2k";
Talk: IUCR 2005,
Florence (invited);
08-23-2005
- 08-31-2005; in: "XX Congress of the IUCr",
Acta Cryst.,
A61
(2005),
C19.
R. Laskowski, P. Blaha, K. Schwarz, G.K.H. Madsen:
"Non-collinear magnetism calculated using the APW+lo method";
Talk: March Meeting 2003,
Austin, TX, USA;
03-03-2003
- 03-07-2003; in: "Bulletin of the American Physical Scociety",
(2003),
ISSN: 0003-0503;
119.
