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Publikationsliste für Angehörige von
E165 - Institut für Materialchemie
E165-TC (Theoretische Chemie)
als Autorinnen / Autoren bzw. wesentlich beteiligte Personen
Zeitschriftenartikel

230 Datensätze (2002 - 2017)


Zeitschriftenartikel


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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

K. Schwarz:
"Nachruf auf Heinrich Nöth";
Almanach der Österreichischen Akademie (eingeladen), 166 (2017), S. 321 - 323.

K. Schwarz:
"Nachruf auf Walter Kohn";
Almanach der Österreichischen Akademie (eingeladen), 166 (2017), S. 293 - 297.

R. Chmielowski, S. Bhattacharya, S. Jacob, D. Pere, A. Jacob, 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; S. 1 - 11.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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), S. 045202-1 - 045202-9.

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.

Zusätzliche Informationen

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; S. 276601-1 - 276601-6.

R. Stern, G.K.H. Madsen:
"Ab-initio investigation of the anomalous phonon softening in FeSi";
Physical Review B, 94 (2016), S. 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), S. 11261 - 11268.

A. Nagy, K. Schwarz:
"Special Issue "50th Anniversary of the Kohn-Sham Theory-Advances in Density Functional Theory"";
Computation, 4 (2016), S. 45.

Zusätzliche Informationen

S. Khan, P. Blaha, H. Ebert, J. Minar, O. Sipr:
"Magnetocrystalline anisotropy of FePt: A detailed view";
Physical Review B, 94 (2016), S. 144436.

Zusätzliche Informationen

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-Co3O4catalysts";
Journal of Catalysis, 344 (2016), S. 1 - 15.

Zusätzliche Informationen

F. Tran, P. Blaha, M. Betzinger, S. Blügel:
"Approximations to the exact exchange potential: KLI versus semilocal";
Physical Review B, 94 (2016), S. 165149.

Zusätzliche Informationen

K. Schwarz, L. Sham, A. Mattsson, M. Scheffler:
"Obituary for Walter Kohn (1923-2016)";
Computation, 4 (2016), S. 40.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

K. Lejaeghere, P. Blaha, K. Schwarz, P. Thunström et al.:
"Reproducibility in density functional theory calculations of solids";
Science, 351 (2016), S. aad3000.

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.

Zusätzliche Informationen

H. Jiang, P. Blaha:
"GW with linearized augmented plane waves extended by high-energy local orbitals";
Physical Review B, 93 (2016), S. 115203.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

R. Laskowski, P. Blaha:
"NMR Shielding in Metals Using the Augmented Plane Wave Method";
Journal of Physical Chemistry C, 119 (2015), S. 19390 - 19396.

Zusätzliche Informationen

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.

Zusätzliche Informationen

C. Spiel, D. Vogel, R. Schlögl, G. Rupprechter, Y. Suchorski:
"Spatially coupled catalytic ignition of CO oxidation on Pt: mesoscopic versus nano-scale";
Ultramicroscopy, 159 (2015), S. 178 - 183.

Zusätzliche Informationen

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.

Zusätzliche Informationen

R. Laskowski, P. Blaha:
"Understanding of 33S NMR Shielding in Inorganic Sulfides and Sulfates";
Journal of Physical Chemistry C, 119 (2015), S. 731 - 740.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

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.

Zusätzliche Informationen

N. Siedl, D. Koller, A. Sternig, D. Thomele, O. Diwald:
"Photoluminescence quenching in compressed MgO nanoparticle systems";
Physical Chemistry Chemical Physics, 16 (2014), S. 8339 - 8345.

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), S. 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), S. 2617 - 2623.

F. Tran, F. Karsai, P. Blaha:
"Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods";
Physical Review B, 89 (2014), S. 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), S. 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), S. 125429.

Zusätzliche Informationen

R. Laskowski, P. Blaha:
"Calculating NMR chemical shifts using the augmented plane-wave method";
Physical Review B, 89 (2014), S. 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), S. 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), S. 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), S. 435503.

K. Schwarz, R. Breitling, C. Allen:
"Computation: A New Open Access Journal of Computational Chemistry, Computational Biology and Computational Engineering";
Computation, 1 (2013), S. 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), S. 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), S. 724 - 728.

Zusätzliche Informationen

D. Vogel, C. Spiel, M. Schmid, M. Stöger-Pollach, R. Schlögl, Y. Suchorski, G. Rupprechter:
"The Role of Defects in the Local Reaction Kinetics of CO Oxidation on Low-Index Pd Surfaces";
Journal of Physical Chemistry C, 117 (2013), S. 12054 - 12060.

Zusätzliche Informationen

R. Laskowski, P. Blaha, F. Tran:
"Assessment of DFT functionals with NMR chemical shifts";
Physical Review B, 87 (2013), S. 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), S. 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), S. 075114.

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.

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.

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.

D. Vogel, Z. Budinska, C. Spiel, R. Schlögl, Y. Suchorski, G. Rupprechter:
"Silicon oxide surface segregation in CO oxidation on Pd: an in situ PEEM, MS and XPS study";
Catalysis Letters, 143 (2013), 3; S. 235 - 240.

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.

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), S. 134419.

D. Vogel, C. Spiel, Y. Suchorski, A. Trinchero, R. Schlögl, H. Grönbeck, G. Rupprechter:
"Lokale katalytische Zündung der CO-Oxidation auf individuellen niedrig-indizierten Pt- und Pd-Oberflächen: kombinierte PEEM-, MS und DFT-Untersuchungen";
Angewandte Chemie, 124 (2012), 40; S. 10185 - 10189.

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.

Zusätzliche Informationen

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.

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.

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.

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.

D. Vogel, C. Spiel, Y. Suchorski, A. Trinchero, R. Schlögl, H. Grönbeck, G. Rupprechter:
"Local light-off in catalytic CO oxidation on low-index Pt and Pd surfaces: a combined PEEM, MS and DFT study";
Angewandte Chemie - International Edition, 51 (2012), S. 10041 - 10044.

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.

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.

R. Laskowski, P. Blaha:
"Origin of NMR shielding in fluorides";
Physical Review B, 85 (2012), S. 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), 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.

D. Koller, F. Tran, P. Blaha:
"Improving the modified Becke-Johnson exchange potential";
Physical Review B, 85 (2012), S. 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), S. 879 - 882.

R. Laskowski, P. Blaha:
"Calculations of NMR chemical shifts with APW-based methods";
Physical Review B, 85 (2012), S. 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), S. 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), S. 245410.

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.

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.

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), S. 1096 - 1101.

J. Liu, B. Luo, R. Laskowski, K. Yao:
"Noncollinear magnetic ground state of PrFeAsO";
EPL, 93 (2011), S. 17003.

D. Vogel, C. Spiel, Y. Suchorski, A. Urich, R. Schlögl, G. Rupprechter:
"Mapping the local reaction kinetics by PEEM: CO oxidation on individual (100)-type grains of Pt foil";
Surface Science, 605 (2011), 23-24; S. 1999 - 2005.

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), 4; 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.

D. Koller, F. Tran, P. Blaha:
"Merits and limits of the modified Becke-Johnson exchange potential";
Physical Review B, 83 (2011), S. 195134.

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.

C Weilach, C. Spiel, K. Föttinger, G. Rupprechter:
"Carbonate formation on Al2O3 thin film model catalyst supports";
Surface Science, 605 (2011), S. 1503 - 1509.

C. Spiel, D. Vogel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
"Catalytic CO Oxidation on Individual (110) Domains of a Polycrystalline Pt Foil: Local Reaction Kinetics by PEEM";
Catalysis Letters, 141 (2011), 5; S. 625 - 632.

P McKenna, D. Koller, A. Sternig, N. Siedl, N. Govind, P. Sushko, O. Diwald:
"Optical Properties of Nanocrystal Interfaces in Compressed MgO Nanopowders";
ACS Nano, 5 (2011), S. 3003 - 3009.

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.

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), S. 045203.

P. Blaha:
"Theoretical material science using WIEN2k on the VSC";
ZIDline, 23 (2011), S. 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), S. 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), S. 092201.

C. Spiel, D. Vogel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
"Catalytic CO oxidation on individual (110) domains of a polycrystalline Pt foil: bistability and reaction front propagation";
Proceedings of the 10th International Symposium on Catalysis, 1 (2010), ISBN: 978-83-929430-4-4; S. 13 - 20.

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.

K. Schwarz, P. Blaha, S. Trickey:
"Electronic structure of solids with WIEN2k";
Molecular Physics (eingeladen), 108 (2010), S. 3147 - 3166.

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.

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).

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. Suchorski, C. Spiel, D. Vogel, W. Drachsel, R. Schlögl, G. Rupprechter:
"Local Reaction Kinetics by Imaging: CO Oxidation on Polycrystalline Platinum";
ChemPhysChem, 11 (2010), 15; S. 3231 - 3235.

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.

P. Blaha:
"Calculations of Mössbauer parameters in solids by DFT bandstructure calculations";
Journal of Physics: Conference Series (eingeladen), 217 (2010), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 435 - 440.

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.

F. Tran, P. Blaha:
"Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential";
Physical Review Letters, 102 (2009), S. 226401.

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. Walther, M. Puchberger, R. Kogler, K. Schwarz, U. Schubert:
"Ligand dynamics on the surface of zirconium oxo clusters";
Physical Chemistry Chemical Physics, 11 (2009), S. 3640 - 3647.

R. Laskowski, N. Christensen, P. Blaha, B. Palanivel:
"Strong excitonic effects in CuAlO2 delafossite transparent conductive oxides";
Physical Review B, 79 (2009), S. 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), S. 115123.

P. Haas, F. Tran, P. Blaha:
"Calculation of the lattice constant of solids with semilocal functionals";
Physical Review B, 79 (2009), S. 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), S. 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), S. 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), S. 195412.

P. Novak, I. Chaplygin, G. Seifert, S. Gemming, R. Laskowski:
"Ab-initio calculation of exchange interactions in YMnO3";
Computational Materials Science, 44 (2008), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 85123.

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. 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.

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, N. Christensen:
"Pressure-induced delocalization-to-localization transition of excitons in AlN";
Physical Review B, 75 (2007), S. 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), S. 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), S. 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), S. 114 - 118.

Zusätzliche Informationen

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.

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.

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.

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.

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), S. 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), S. 634 - 640.

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.

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.

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.

R. Laskowski, N. Christensen:
"Ab initio calculations of excitons in AlN and Elliott´s model";
Physical Review B, 74 (2006), S. 075203.

R. Laskowski, N. Christensen:
"Ab initio calculation of excitons in ZnO";
Physical Review B, 73 (2006), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 321 - 326.

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.

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.

K. Schwarz:
"Materials design of solid electrolytes";
Proceedings of the National Academy of Science of the USA, 103 (2006), S. 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), S. 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), S. 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), S. 29 - 33.

Zusätzliche Informationen

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.

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.

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.

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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 214111.

P. Blaha, D.J. Singh, K. Schwarz:
"Geometric Frustration, Electronic Instabilities, and Charge Singlets in Y2Nb2O7";
Physical Review Letters, 93 (2004), S. 216403.

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.

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. 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.

C. Ashman, C. Först, K. Schwarz, P. Blöchl:
"Chemistry of La on the Si(001) surface from first principles";
Physical Review B, 70 (2004), S. 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), S. 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), S. 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), 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.

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.

C. Ashman, C. Först, K. Schwarz, P. Blöchl:
"First-principles calculations of strontium on Si(001)";
Physical Review B, 69 (2004), S. 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), S. 045320 - 045326.

C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"The interface between silicon and a high-k oxide";
Nature, 427 (2004), S. 53 - 56.

K. Schwarz:
"DFT calculations of solids with LAPW and WIEN2k";
Journal of Solid State Chemistry, 176 (2003), S. 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), S. 144509 - 144513.

K. Schwarz, P. Blaha:
"Solid state calculations using WIEN2k";
Computational Materials Science, 28 (2003), S. 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), S. 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), S. 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), S. 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), S. 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), 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.

R. Laskowski, P. Blaha, K. Schwarz:
"Charge distribution and chemical bonding in Cu2O";
Physical Review B, 67 (2003), S. 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), S. 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), S. 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; S. 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; S. 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), S. 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), S. 283 - 286.

Zusätzliche Informationen

J. Schäfer, R. Claessen, E. Rotenberg, S.D. Kevan, P. Blaha, R.E. Thorne:
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T. Greber, W. Auwarter, M. Hoesch, G. Grad, P. Blaha, J. Osterwalder:
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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:
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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:
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D.J. Singh, P. Blaha, K. Schwarz, J.O. Sofo:
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J. Schäfer, E. Rotenberg, S.D. Kevan, P. Blaha, R. Claessen, R.E. Thorne:
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K. Schwarz, P. Blaha, G.K.H. Madsen:
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Computer Physics Communications, 147 (2002), S. 71 - 76.

G. Nicolay, F. Reinert, S. Hüfner, P. Blaha:
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Physical Review B, 65 (2002), S. 033407 - 033411.

P. Ravindran, H. Fjellwag, A. Kjekshus, P. Blaha, K. Schwarz, J. Luitz:
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Journal of Applied Physics, 91 (2002), 1; S. 291 - 303.

R. Claessen, M. Sing, U. Schwingenschlögl, P. Blaha, M. Dressel, C.S. Jacobsen:
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Physical Review Letters, 88 (2002), 9; S. 096402 - 096405.

L.A. Terrazos, H.M. Petrilli, M. Marszalek, H. Saitovitch, P.R.J. Silva, P. Blaha, K. Schwarz:
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Solid State Communications, 121 (2002), S. 525 - 529.

J.A. Valgoma, J.M. Perez-Mato, A. Garcia, K. Schwarz, P. Blaha:
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Physical Review B, 65 (2002), S. 134104 - 134112.

T. Spataru, P. Manfrinetti, A. Palenzona, P. Blaha, M.L. Fornasini, G. Principi:
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