Ab initio surface core-level shifts and surface segregation energies

Magnus Aldén, H. L. Skriver, and Börje Johansson
Phys. Rev. Lett. 71, 2449 – Published 11 October 1993
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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).

  • Received 7 June 1993

DOI:https://doi.org/10.1103/PhysRevLett.71.2449

©1993 American Physical Society

Authors & Affiliations

Magnus Aldén, H. L. Skriver, and Börje Johansson

  • Condensed Matter Theory Group, Department of Physics, Uppsala University, S-75121 Uppsala, Sweden
  • Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Vol. 71, Iss. 15 — 11 October 1993

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