Core-level shifts in fcc random alloys: A first-principles approach

W. Olovsson, C. Göransson, L. V. Pourovskii, B. Johansson, and I. A. Abrikosov
Phys. Rev. B 72, 064203 – Published 8 August 2005

Abstract

First-principles theoretical calculations of the core-level binding-energy shift (CLS) for eight binary face-centered-cubic (fcc) disordered alloys, CuPd, AgPd, CuNi, NiPd, CuAu, PdAu, CuPt, and NiPt, are carried out within density-functional theory (DFT) using the coherent potential approximation. The shifts of the Cu and Ni 2p32, Ag and Pd 3d52, and Pt and Au 4f72 core levels are calculated according to the complete screening picture, which includes both initial-state (core-electron energy eigenvalue) and final-state (core-hole screening) effects in the same scheme. The results are compared with available experimental data, and the agreement is shown to be good. The CLSs are analyzed in terms of initial- and final-state effects. We also compare the complete screening picture with the CLS obtained by the transition-state method, and find very good agreement between these two alternative approaches for the calculations within the DFT. In addition the sensitivity of the CLS to relativistic and magnetic effects is studied.

    • Received 22 February 2005

    DOI:https://doi.org/10.1103/PhysRevB.72.064203

    ©2005 American Physical Society

    Authors & Affiliations

    W. Olovsson1, C. Göransson2, L. V. Pourovskii3, B. Johansson1,4, and I. A. Abrikosov2

    • 1Condensed Matter Theory Group, Department of Physics, Uppsala University, SE-751 21 Uppsala, Sweden
    • 2Department of Physics and Measurement Technology, Linköping University, SE-581 83 Linköping, Sweden
    • 3Department of Theoretical Physics, University of Nijmegen, Nijmegen 6500 GL, The Netherlands
    • 4Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden

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    Issue

    Vol. 72, Iss. 6 — 1 August 2005

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