Publications
Showing entries 161 - 180 out of 285
2010
Franchini C, Sanna A, Marsman M, Kresse G. Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3: A hybrid functional and self-consistent GW + vertex-corrections study. Physical Review B. 2010;81(8):085213. doi: 10.1103/PhysRevB.81.085213
Stroppa A, Marsman M, Kresse G, Picozzi S. The multiferroic phase of DyFeO3: an ab initio study. New Journal of Physics. 2010;12:093026. doi: 10.1088/1367-2630/12/9/093026
Kim YS, Marsman M, Kresse G, Tran F, Blaha P. Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors. Physical Review B. 2010;82(20):205212. doi: 10.1103/PhysRevB.82.205212
2009
Seriani N, Harl J, Mittendorfer F, Kresse G. A first-principles study of bulk oxide formation on Pd (100). Journal of Chemical Physics. 2009;131(5):054701. doi: 10.1063/1.3187935
Bechstedt F, Fuchs F, Kresse G. Ab-initio theory of semiconductor band structures: New developments and progress. Physica Status Solidi. B: Basic Research. 2009;246(8):1877-1892. doi: 10.1002/pssb.200945074
Kim YS, Hummer K, Kresse G. Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals. Physical Review B. 2009;80(3):035203 . doi: 10.1103/PhysRevB.80.035203
Harl J, Kresse G. Accurate Bulk Properties from Approximate Many-Body Techniques. Physical Review Letters. 2009;103(5):056401. doi: 10.1103/PhysRevLett.103.056401
Uzunova E, Göltl F, Kresse G, Hafner J. Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu-SAPO-34 and Co-SAPO-34: A Periodic DFT Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2009;113(13):5274-5291. doi: 10.1021/jp809927k
Wrobel J, Kurzydlowski KJ, Hummer K, Kresse G, Piechota J. Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional. Physical Review B. 2009;80(15):155124 . doi: 10.1103/PhysRevB.80.155124
Paier J, Asahi R, Nagoya A, Kresse G. Cu2ZnSnS4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study. Physical Review B. 2009;79(11):115126. doi: 10.1103/PhysRevB.79.115126
Africh C, Koehler L, Esch F, Corso M, Dri C, Bucko T et al. Effects of Lattice Expansion on the Reactivity of a One-Dimensional Oxide. Journal of the American Chemical Society. 2009;131(9):3253-3259. doi: 10.1021/ja808100f
Hummer K, Harl J, Kresse G. Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors. Physical Review B. 2009;80(11):115205. doi: 10.1103/PhysRevB.80.115205
Westerström R, Weststrate CJ, Gustafson J, Mikkelsen A, Schnadt J, Andersen JN et al. Lack of surface oxide layers and facile bulk oxide formation on Pd(110). Physical Review B. 2009;80(12):125431 . doi: 10.1103/PhysRevB.80.125431
Grüneis A, Marsman M, Harl J, Schimka L, Kresse G. Making the random phase approximation to electronic correlation accurate. Journal of Chemical Physics. 2009;131(15):154115. doi: 10.1063/1.3250347
Franchini C, Kresse G, Podloucky R. Polaronic Hole Trapping in Doped BaBiO3. Physical Review Letters. 2009;102(25):256402. doi: 10.1103/PhysRevLett.102.256402
Marsman M, Grüneis A, Paier J, Kresse G. Second-order Moller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set. Journal of Chemical Physics. 2009;130(18):184103. doi: 10.1063/1.3126249
Gustafson J, Westerström R, Resta A, Mikkelsen A, Andersen JN, Balmes O et al. Structure and catalytic reactivity of Rh oxides. Catalysis Today. 2009;145(3-4):227-235. doi: 10.1016/j.cattod.2008.11.011
Gali A, Janzen E, Deák P, Kresse G, Kaxiras E. Theory of Spin-Conserving Excitation of the N-V Center in Diamond. Physical Review Letters. 2009;103:186404. doi: 10.1103/PhysRevLett.103.186404
Stroppa A, Kresse G. Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional. Physical Review B. 2009;79(20):201201(R). doi: 10.1103/PhysRevB.79.201201
2008
Harl J, Kresse G. Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory. Physical Review B. 2008;77(4):045136. doi: 10.1103/PhysRevB.77.045136
Showing entries 161 - 180 out of 285