TY - JOUR
T1 - Relativistic tight-binding model
T2 - Application to Pt surfaces
AU - Tchernatinsky, A.
AU - Halley, J. W.
PY - 2011/5/31
Y1 - 2011/5/31
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.83.205431
DO - 10.1103/PhysRevB.83.205431
M3 - Article
AN - SCOPUS:79961106367
SN - 1098-0121
VL - 83
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 20
M1 - 205431
ER -