Relativistic tight-binding model: Application to Pt surfaces

A. Tchernatinsky, J. W. Halley

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Abstract

We report a parametrization of a previous self-consistent tight-binding model, suitable for metals with a high atomic number in which nonscalar-relativistic effects are significant in the electron physics of condensed phases. The method is applied to platinum. The model is fitted to density functional theory band structures and cohesive energies and spectroscopic data on platinum atoms in five oxidation states, and is then shown without further parametrization to correctly reproduce several low index surface structures. We also predict reconstructions of some vicinal surfaces.

Original languageEnglish (US)
Article number205431
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number20
DOIs
StatePublished - May 31 2011

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