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O: Oberflächenphysik

O 26: Postersitzung (Rastersondentechniken, Nanostrukturen, Teilchen und Cluster, Methodisches, Oxide und Isolatoren, Grenzfl
äche fest-flüssig, Struktur und Dynamik reiner Oberfl
ächen, Oberfl
ächenreaktionen, Zeitaufg. Spektroskopie, Phasenüberg
änge

O 26.45: Poster

Wednesday, March 13, 2002, 14:30–17:30, Bereich C

LDA+U calculations for transition-metal compounds: Bulk and surface — •Adrian Rohrbach, Juergen Hafner, and Georg Kresse — Institut fuer Materialphysik, Univ. Wien, Sensengasse 8/12, A-1090 Wien, AUSTRIA

It is well-known that the physical properties of some transition-metal compounds are strongly affected by intra-atomic correlations. Calculations based on the local-spin-density approximation (LSDA) plus generalized gradient corrections tend to predict stable low-spin states and underestimate the exchange-splitting as well as the atomic volume. In our work we demonstrate that the LDA+U method with an intraatomic Hubbard-type exchange-potential leads to significant improvements for a group of 3d-sulphides and oxides. For NiO we present in addition LDA+U of the structural and electronical properties of the (100) surface, including an investigation of the molecular adsorption of CO. The importance of strong correlation effects for the structure and chemical reactivity of surfaces is discussed.