Charge models for electron spectroscopy of disordered alloys

T. L. Underwood, Paul D. Lane, N. Miller, R. Stoker, R. J. Cole

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Abstract

Disorder broadening can be observed in the core photoelectron spectra of metallic alloys. This effect can be simulated using a model in which site charges are assumed to be proportional to number of "unlike" atoms in the nearest-neighbor shell. This linear charge model (LCM) gives a sensible description of the variation in Madelung potential in disordered alloys and is reasonably self-consistent but significantly overestimates core disorder broadening as compared with ab initio core eigenvalue calculations and experimental core-level binding-energy measurements. Two generalizations of the LCM are investigated: an electronegativity model, in which charge is exchanged between unlike nearest neighbors in a nonlinear fashion, and a linear multishell model. Analytical and computational results are presented in each case and the implications for the analysis of core-level photoelectron spectra are discussed.

Original languageEnglish
Article number024203
Number of pages8
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume79
Issue number2
DOIs
Publication statusPublished - Jan 2009

Keywords

  • ab initio calculations
  • copper alloys
  • eigenvalues and eigenfunctions
  • electronegativity
  • lattice energy
  • photoelectron spectra
  • zinc alloys
  • COHERENT-POTENTIAL APPROXIMATION
  • RANDOM SUBSTITUTIONAL ALLOYS
  • PHOTOEMISSION SPECTRA
  • MADELUNG POTENTIALS
  • METALLIC ALLOYS
  • TOTAL-ENERGY
  • AUGER
  • ELECTROSTATICS
  • MATRICES
  • SYSTEMS

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