Self-consistent electronic structure and segregation profiles of the Cu-Ni (001) random-alloy surface

Andrei Ruban, I. A. Abrikosov, D. Ya. Kats, D. Gorelikov, Karsten Wedel Jacobsen, Hans Lomholt Skriver

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Abstract

We have calculated the electronic structure and segregation profiles of the (001) surface of random Cu-Ni alloys with varying bulk concentrations by means of the coherent potential approximation and the linear muffin-tin-orbitals method. Exchange and correlation were included within the local-density approximation. Temperature effects were accounted for by means of the cluster-variation method and, for comparison, by mean-field theory. The necessary interaction parameters were calculated by the Connolly-Williams method generalized to the case of a surface of a random alloy. We find the segregation profiles to be oscillatory with a strong preference for Cu to segregate towards the surface of the alloy.
Original languageEnglish
JournalPhysical Review B
Volume49
Issue number16
Pages (from-to)11383-11396
ISSN2469-9950
DOIs
Publication statusPublished - 1994

Bibliographical note

Copyright (1994) by the American Physical Society.

Keywords

  • MAGNETISM
  • SYSTEMS
  • EMBEDDED-ATOM METHOD
  • DENSITY
  • TRANSITION-METAL ALLOYS
  • 100 SURFACE
  • DEPTH PROFILE
  • AU ALLOYS
  • NI(001) SURFACE
  • GREENS-FUNCTION METHOD

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