(SN)x with hydrogen impurities in the coherent-potential approximation

M. Seel, T. C. Collins, F. Martino, D. K. Rai, and J. Ladik
Phys. Rev. B 18, 6460 – Published 15 December 1978
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Abstract

A procedure to solve the coherent-potential-approximation (CPA) equation for energy- and k-dependent self-energies is developed. This version makes it possible to apply the CPA method to cases when the density-of-states curves of the constituent systems differ rather strongly. As a first application the density-of-states curves of the valence band of the mixed system consisting of (SN)x and (SNH)x linear chains were calculated for hydrogen concentrations between 3 and 50 mole%. The results show a significant effect of the hydrogen impurities on the density of states of (SN)x.

  • Received 3 February 1978

DOI:https://doi.org/10.1103/PhysRevB.18.6460

©1978 American Physical Society

Authors & Affiliations

M. Seel, T. C. Collins*, F. Martino, D. K. Rai, and J. Ladik

  • Lehrstuhl für Theoretische Chemie der Friedrich-Alexander-Universität Erlangen-Nürnberg, 852 Erlangen, Federal Republic of Germany

  • *Permanent address: Directorate of Physics, AFOSR/NP Bolling Air Force Base, Washington, D. C. 20332.
  • Permanent address: Dept. of Physics, The City College of the City University of New York, New York 10031.
  • Permanent address: Dept. of Physics, Banaras Hindu University, Varanasi-221005, India.

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Vol. 18, Iss. 12 — 15 December 1978

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