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

A. V. Ruban; I. A. Abrikosov; D. Ya. Kats; D. Gorelikov; K. W. Jacobsen; H. L. Skriver

doi:10.1103/PhysRevB.49.11383

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

A. V. Ruban, I. A. Abrikosov, D. Ya. Kats, D. Gorelikov, K. W. Jacobsen, and H. L. Skriver

Phys. Rev. B 49, 11383 – Published 15 April 1994

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.

Received 14 January 1994

DOI:https://doi.org/10.1103/PhysRevB.49.11383

Authors & Affiliations

A. V. Ruban

Chair for Theoretical Physics, Moscow Institute for Steel and Alloys, Moscow, Russia

I. A. Abrikosov

Center for Atomic-Scale Materials Physics and Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark
Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden

D. Ya. Kats and D. Gorelikov