Publications

Shishkin M, Kresse G. Self-consistent GW calculations for semiconductors and insulators. Physical Review B. 2007;75(23):235102. doi: 10.1103/PhysRevB.75.235102

Klikovits J, Napetschnig E, Schmid MA, Seriani N, Dubay O, Kresse G et al. Surface oxides on Pd(111): STM and density functional calculations. Physical Review B. 2007;76(4):045405. doi: 10.1103/PhysRevB.76.045405

Kostelnik P, Seriani N, Kresse G, Mikkelsen A, Lundgren E, Blum V et al. The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study. Surface Science. 2007;601(6):1574-1581. doi: 10.1016/j.susc.2007.01.026

Warczok P, Mittendorfer F, Kresse G, Kroupa A, Ipser H, Richter K. Thermodynamic modelling of the partially ordered solid solution Hf5-xNbxGe4 supported by ab initio calculations. Solid State Sciences. 2007;9(2):159-165.

Paier J, Marsman M, Kresse G. Why does the B3LYP hybrid functional fail for metals? Journal of Chemical Physics. 2007;127(2):024103. doi: 10.1063/1.2747249

Paier J, Marsman M, Hummer K , Kresse G, Gerber IC, Angyan JG. Screened hybrid density functionals applied to solids (vol 124, pg 154709 2006). Journal of Chemical Physics. 2006 Dec 28;125(24):249901. doi: 10.1063/1.2403866

Paier J, Marsman M, Hummer K , Kresse G, Gerber IC, Angyan JG. Screened hybrid density functionals applied to solids. Journal of Chemical Physics. 2006 Apr 21;124(15):154709. doi: 10.1063/1.2187006

Kiejna A, Kresse G, Rogal J, De Sarkar A, Reuter K, Scheffler M. Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces. Physical Review B. 2006;73(3):035404. doi: 10.1103/PhysRevB.73.035404

Harl J, Kresse G. Density functional theory studies on stress stabilization of the Cu(1 1 0) striped phase. Surface Science. 2006;600(19):4633-4644. doi: 10.1016/j.susc.2006.07.037

Gabasch H, Unterberger W, Hayek K, Klötzer B, Kresse G, Klein C et al. Growth and decay of the Pd(1 1 1)-Pd5O4 surface oxide: Pressure-dependent kinetics and structural aspects. Surface Science. 2006;600(1):205-218. doi: 10.1016/j.susc.2005.09.052

Shishkin M, Kresse G. Implementation and performance of the frequency-dependent GW method within the PAW framework. Physical Review B. 2006;74(3):035101. doi: 10.1103/PhysRevB.74.035101

Dri C, Africh C, Esch F, Comelli G, Dubay O, Koehler L et al. Initial oxidation of the Rh(110) surface: Ordered adsorption and surface oxide structures. Journal of Chemical Physics. 2006;125(9):094701. doi: 10.1063/1.2345058

Schmid MA, Shishkin M, Kresse G, Napetschnig E, Varga P, Kulawik M et al. Oxygen-deficient line defects in an ultrathin aluminum oxide film. Physical Review Letters. 2006;97(4):046101. doi: 10.1103/PhysRevLett.97.046101

Gustafson J, Resta A, Mikkelsen A, Westerström R, Andersen JN, Lundgren E et al. Oxygen-induced step bunching and faceting of Rh(553): Experiment and ab initio calculations. Physical Review B. 2006;74(3):035401. doi: 10.1103/PhysRevB.74.035401

Schmid MA, Reicho A, Stierle A, Costina I, Klikovits J, Kostelnik P et al. Structure of Ag(111)-p(4×4)-O: No silver oxide. Physical Review Letters. 2006;96(14):146102. doi: 10.1103/PhysRevLett.96.146102

Lundgren E, Mikkelsen A, Andersen JN, Kresse G, Schmid MA, Varga P. Surface oxides on close-packed surfaces of late transition metals. Journal of Physics: Condensed Matter. 2006;18(30):481-499. doi: 10.1088/0953-8984/18/30/R01

Schoiswohl J, Surnev SL, Netzer FP, Kresse G. Vanadium oxide nanostructures: From zero-to three-dimensional. Journal of Physics: Condensed Matter. 2006;18(4):1-14. doi: 10.1088/0953-8984/18/4/R01

Lundgren E, Gustafson J, Resta A, Weissenrieder J, Mikkelsen A, Andersen JN et al. The surface oxide as a source of oxygen on Rh(1 1 1). Journal of Electron Spectroscopy and Related Phenomena. 2005 Jun;144-147:367-372. doi: 10.1016/j.elspec.2005.01.004

Hobler G, Kresse G. Ab initio calculations of the interaction between native point defects in silicon. Materials Science and Engineering B-Advanced Functional Solid-State Materials. 2005;124-125:368-371. doi: 10.1016/j.mseb.2005.08.072

Cobian M, Boureau G, Hafner J, Kresse G. Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface. Journal of Chemical Physics. 2005;123(17):174705. doi: 10.1063/1.2101507