Ab initio surface core-level shifts and surface segregation energies

Magnus Aldén, Hans Lomholt Skriver, Börje Johansson

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Abstract

We have calculated the surface core-level energy shifts of the 4d and 5d transition metals by means of local-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method. Final-state effects are included by treating the core-ionized atom as an impurity located in the bulk and at the surface, respectively. It is shown that the study of surface core-level shifts provides an ideal tool for an accurate determination of the surface segregation energy of a substitutional (Z+1) impurity in a Z metal host (Z denotes atomic number).
Original languageEnglish
JournalPhysical Review Letters
Volume71
Issue number15
Pages (from-to)2449-2452
ISSN0031-9007
DOIs
Publication statusPublished - 1993

Bibliographical note

Copyright (1993) by the American Physical Society.

Keywords

  • STATES
  • ELECTRONIC-STRUCTURE
  • RHODIUM
  • GOLD
  • DENSITY
  • SILICON
  • ELEMENTAL METALS
  • WORK FUNCTION
  • BINDING-ENERGY

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