Publications

2010


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

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

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

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

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

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

2008


Wirtz L, Marini A, Grüning M, Attaccalite C, Kresse G, Rubio A. Comment on "Huge Excitonic Effects in Layered Hexagonal Boron Nitride". Physical Review Letters. 2008;100(18):189701. doi: 10.1103/PhysRevLett.100.189701