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On the Theory of Disordered Systems: CPA Calculation of (SN)x with Hydrogen Impurities and Hartree-Fock Theory of Surface States of Three-Dimensional Crystals

  • J. Ladik
  • M. Seel
Part of the NATO Advanced Study Institutes Series book series (NSSB, volume 42)

Abstract

A procedure to solve the coherent potential approximation (CPA) equation for energy and k-dependent self-energies is described. As illustrative example calculations for the \( {\left( {SN} \right)_x} - {\left( {\begin{array}{*{20}{c}} {SN} \\ H \end{array}} \right)_x} \) two-component mixed polymer are presented. Spikes and dips in the density of states of the mixed system are found already for 3 mol. per cent hydrogen concentration.

The resolvent method developed previously for the ab initio self-consistent field linear-combination of atomic-orbitals (SCF LCAO) treatment of a cluster of impurities embedded in a one-dimensional periodic polymer is extended for the ab initio SCF LCAO computation of the surface and chemisorption states of a three-dimensional semi-infinite crystal. The way of solving the matrix equations which are derived is outlined.

Keywords

Mixed System State Curve Coherent Potential Approximation Hydrogen Impurity Periodic Chain 
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Copyright information

© Plenum Press, New York 1979

Authors and Affiliations

  • J. Ladik
    • 1
  • M. Seel
    • 1
  1. 1.Friedrich-Alexander-Universität Erlangen-NürnbergErlangenGermany

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