Publications

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

Kresse G, Blaha P, Da Silva JLF, Ganduglia-Pirovano MV. Comment on "Taming multiple valency with density functionals: A case study of defective ceria". Physical Review B. 2005;72(23):237101. doi: 10.1103/PhysRevB.72.237101

Franchini C, Bayer V, Podloucky R, Paier J, Kresse G. Density functional theory study of MnO by a hybrid functional approach. Physical Review B. 2005;72(4):045132. doi: 10.1103/PhysRevB.72.045132

Ikeda M, Kresse G, Nabatame T, Toriumi A. First principles molecular dynamics simulations for amorphous HfO₂ and Hf_1-xSi_xO₂ systems. Materials Science-Poland. 2005;23(2):401-406.

Kresse G, Schmid MA, Napetschnig E, Shishkin M, Koehler L, Varga P. Materials Science: Structure of the ultrathin aluminum oxide film on NiAl(110). Science. 2005;308(5727):1440-1442. doi: 10.1126/science.1107783

Hulman M, Krause M, Dubay O, Kresse G, Vietze K, Seifert G et al. Quantized rotational states in endohedral fullerenes. In Kuzmany H, editor, Electronic properties of novel nanostructures: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria, 12-19 March 2005. Melville, New York: Springer New York LLC. 2005. p. 56-60. (AIP Conference Proceedings; No. 1, Vol. 786). doi: 10.1063/1.2103820

Schaman C, Simon F, Kuzmany H, Ajami D, Hess K, Herges R et al. Raman scattering and electronic properties of the cyclic anthracene tetramer (Picotube). In Kuzmany H, editor, Electronic properties of novel nanostructures: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria, 12-19 March 2005. Melville, N.Y.: Springer New York LLC. 2005. p. 186-189. (AIP Conference Proceedings; No. 1, Vol. 786). doi: 10.1063/1.2103849

Schoiswohl J, Surnev SL, Sock M, Eck S, Ramsey MG, Netzer FP et al. Reduction of vanadium-oxide monolayer structures. Physical Review B. 2005;71(16):165437. doi: 10.1103/PhysRevB.71.165437