Publications

Showing entries 201 - 220 out of 284

2007

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

2006

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

2005

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
Showing entries 201 - 220 out of 284