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A Simple Tight Binding Description of the Electronic Structure of a Single and a Pair of Hydrogen Atoms in fcc Transition Metals

  • M. A. Khan
  • J. C. Parlebas
  • C. Demangeat
Part of the NATO Conference Series book series (NATOCS, volume 6)

Abstract

The electronic structure of an Hydrogen impurity embedded in a face centred cubic transition metal is obtained by a generalized tight binding Slater-Koster fit to the first principles band structure for the host, combined with one s orbital for the isolated impurity atom. Matrix elements of the perturbing potential up to the first nearest neighbours of the interstitial are explicitely taken into account. The hopping integrals between the Hydrogen and the metallic sites are deduced from ab initio calculation of the corresponding hydride. The intrasite matrix elements are given in terms of the local Coulomb correlation U on the Hydrogen site and are adjusted with the help of Friedel’s screening rule. Nearest neighbours and next nearest neighbors pairs of Hydrogen atoms in α-Palladium hydrides are shown to be forbidden. Elements of an estimation of elastic binding energy are also presented.

Keywords

Tight Binding Electronic Binding Energy Hydrogen Impurity Metallic Site Solid State Comm 
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Copyright information

© Plenum Press, New York 1983

Authors and Affiliations

  • M. A. Khan
    • 1
  • J. C. Parlebas
    • 1
  • C. Demangeat
    • 1
  1. 1.L.M.S.E.S. (LA CNRS 306) — Université Louis PasteurStrasbourg CedexFrance

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