The self-consistent fully relativistic SKKR Green function method

Applications to the (100), (110) and (111) surfaces of Au and Pt

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Abstract

The fully relativistic version of the screened Korringa-Kohn-Rostoker (SKKR) method is discussed and applied charge self-consistently to the (100), (110) and (111) surfaces of Au and Pt. In comparison to corresponding semi-relativistic calculations for Au it is found that spectral densities depend very crucially on the inclusion of relativistic effects. In terms of work functions, however, the difference between the semi-relativistic and the relativistic calculations is rather small.

Original languageEnglish
Article number006
Pages (from-to)3301-3306
Number of pages6
JournalJournal of Physics Condensed Matter
Volume6
Issue number18
DOIs
Publication statusPublished - 1994

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Green's function
Green's functions
Spectral density
relativistic effects
inclusions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

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abstract = "The fully relativistic version of the screened Korringa-Kohn-Rostoker (SKKR) method is discussed and applied charge self-consistently to the (100), (110) and (111) surfaces of Au and Pt. In comparison to corresponding semi-relativistic calculations for Au it is found that spectral densities depend very crucially on the inclusion of relativistic effects. In terms of work functions, however, the difference between the semi-relativistic and the relativistic calculations is rather small.",
author = "L. Szunyogh and B. {\'U}jfalussy and P. Weinberger and J. Koll{\'a}r",
year = "1994",
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T2 - Applications to the (100), (110) and (111) surfaces of Au and Pt

AU - Szunyogh, L.

AU - Újfalussy, B.

AU - Weinberger, P.

AU - Kollár, J.

PY - 1994

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AB - The fully relativistic version of the screened Korringa-Kohn-Rostoker (SKKR) method is discussed and applied charge self-consistently to the (100), (110) and (111) surfaces of Au and Pt. In comparison to corresponding semi-relativistic calculations for Au it is found that spectral densities depend very crucially on the inclusion of relativistic effects. In terms of work functions, however, the difference between the semi-relativistic and the relativistic calculations is rather small.

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