Correlation and disorder effects in photoelectron and Auger spectra:The late transition metals and their alloys

C. Verdozzi, P. J. Durham, R. J. Cole, and P. Weightman
Phys. Rev. B 55, 16143 – Published 15 June 1997
PDFExport Citation

Abstract

We consider the case of narrow, almost filled valence-band solids and present a method for an ab initio description of correlation and disorder effects in the one-particle spectrum as seen in photoemission. For filled (empty) bands, we also consider the two-body propagator, which enters the theoretical formulation of Auger emission. In order to deal with the late transition metals and their alloys: (i) we consider the case of an almost filled band, homogeneous solid, with band degeneracy, Coulomb and spin-orbit interactions; after deriving a k-dependent self-energy in the T-matrix approximation, we recover its local, nondispersive limit, to be used in the nonhomogeneous case; and (ii) for the case of substitutional disorder, we introduce a minimal-size supercell approach in which correlation effects are treated by a local self-energy as calculated in (i) and disorder is included by a constrained determination of the supercell configuration. The method and its significance for realistic ab initio calculations of correlated, disordered alloys are illustrated in terms of a single band, disordered Hubbard Hamiltonian. Model results for the one- and two-body spectra are shown and discussed.

    DOI:https://doi.org/10.1103/PhysRevB.55.16143

    ©1997 American Physical Society

    Authors & Affiliations

    C. Verdozzi

    • IRCSS, University of Liverpool, P.O. Box 147, L69 3BX, United Kingdom
    • and CCLRC Daresbury Laboratory, Warrington WA4 4AD, United Kingdom

    P. J. Durham

    • CCLRC Daresbury Laboratory, Warrington WA4 4AD, United Kingdom

    R. J. Cole and P. Weightman

    • IRCSS, University of Liverpool, P.O. Box 147, L69 3BX, United Kingdom

    References (Subscription Required)

    Click to Expand
    Issue

    Vol. 55, Iss. 24 — 15 June 1997

    Reuse & Permissions
    Access Options
    Author publication services for translation and copyediting assistance advertisement

    Authorization Required


    ×
    ×

    Images

    ×

    Sign up to receive regular email alerts from Physical Review B

    Log In

    Cancel
    ×

    Search


    Article Lookup

    Paste a citation or DOI

    Enter a citation
    ×