Calculating properties with the polymorphous coherent-potential approximation

Calculating properties with the polymorphous coherent-potential approximation

The formulas for calculating properties of an alloy such as the density of states, the charge density, and the Bloch spectral density function are derived from multiple-scattering theory for the polymorphous coherent-potential approximation (PCPA). The chemical shifts obtained for three alloy system...

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Veröffentlicht in:Physical review. B, Condensed matter Condensed matter, 2000-05, Vol.61 (18), p.12005-12016
Hauptverfasser: Ujfalussy, B., Faulkner, J. S., Moghadam, N. Y., Stocks, G. M., Wang, Yang
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Sprache:eng
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ALLOYS
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
COULOMB CORRECTION
COULOMB FIELD
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
EXPERIMENTAL DATA
THEORETICAL DATA
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container_end_page 12016
container_issue 18
container_start_page 12005
container_title Physical review. B, Condensed matter
container_volume 61
creator Ujfalussy, B.
Faulkner, J. S.
Moghadam, N. Y.
Stocks, G. M.
Wang, Yang
description The formulas for calculating properties of an alloy such as the density of states, the charge density, and the Bloch spectral density function are derived from multiple-scattering theory for the polymorphous coherent-potential approximation (PCPA). The chemical shifts obtained for three alloy systems using the PCPA, the Korringa-Kohn-Rostoker CPA, and the locally self-consistent multiple-scattering method are compared with experiment. A significant improvement in the treatment of Coulomb effects is achieved using the PCPA with only a little more computational effort than for the older isomorphous CPA's. (c) 2000 The American Physical Society.
doi_str_mv 10.1103/PhysRevB.61.12005
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source American Physical Society Journals
subjects ALLOYS
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
COULOMB CORRECTION
COULOMB FIELD
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
EXPERIMENTAL DATA
THEORETICAL DATA
title Calculating properties with the polymorphous coherent-potential approximation
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