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Configuration averaging calculation of the electronic structure of alloys with arbitrary degrees of long-range order, using the lattice site distribution function

  • Solid State Physics
  • Published:
Russian Physics Journal Aims and scope

Abstract

We present a new derivation of the t-site scattering operator in terms of the atomic distribution function over lattice sites. The operator path is presented in a form that avoids a double average (over the crystal potential and the t-site operator). In configuration averaging of an over-determined path operator one can introduce sampling coefficients of averages, making it possible to compute changes in symmetry during a structural order-disorder transition. These coefficients reflect the conformity of the atom-sublattice type to the characteristics of the single-electron energy spectrum of the alloy, averaged over the configurations. In this approach the limiting cases are automatically satisfied, and the secular equation reduces to the correct form.

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Authors
  1. I. A. Nechayev
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  2. V. I. Simakov
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  3. V. S. Demidenko
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Additional information

V. D. Kuznetsov Siberian Physicotechnical Institute, Tomsk University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 57–61, October, 1995.

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Nechayev, I.A., Simakov, V.I. & Demidenko, V.S. Configuration averaging calculation of the electronic structure of alloys with arbitrary degrees of long-range order, using the lattice site distribution function. Russ Phys J 38, 1052–1056 (1995). https://doi.org/10.1007/BF00559043

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  • DOI: https://doi.org/10.1007/BF00559043

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