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.
A. V. Chernatynskiy and J. W. Halley, "Relativistic Tight-Binding Model: Application to Pt Surfaces," Physical review B: Condensed matter and materials physics, vol. 83, no. 20, American Physical Society (APS), May 2011.
The definitive version is available at https://doi.org/10.1103/PhysRevB.83.205431
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© 2011 American Physical Society (APS), All rights reserved.
01 May 2011