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Title: Calculating properties with the polymorphous coherent-potential approximation

Abstract

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.

Authors:
 [1];  [2];  [1];  [1];  [3]
  1. Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830 (United States)
  2. Alloy Research Center and Department of Physics, Florida Atlantic University, Boca Raton, Florida 33431 (United States)
  3. Pittsburgh Supercomputing Center, Pittsburgh, Pennsylvania 15213 (United States)
Publication Date:
OSTI Identifier:
20216414
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 61; Journal Issue: 18; Other Information: PBD: 1 May 2000; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALLOYS; ENERGY-LEVEL DENSITY; ELECTRONIC STRUCTURE; COULOMB FIELD; COULOMB CORRECTION; EXPERIMENTAL DATA; THEORETICAL DATA

Citation Formats

Ujfalussy, B., Faulkner, J. S., Moghadam, N. Y., Stocks, G. M., and Wang, Yang. Calculating properties with the polymorphous coherent-potential approximation. United States: N. p., 2000. Web. doi:10.1103/PhysRevB.61.12005.
Ujfalussy, B., Faulkner, J. S., Moghadam, N. Y., Stocks, G. M., & Wang, Yang. Calculating properties with the polymorphous coherent-potential approximation. United States. doi:10.1103/PhysRevB.61.12005.
Ujfalussy, B., Faulkner, J. S., Moghadam, N. Y., Stocks, G. M., and Wang, Yang. Mon . "Calculating properties with the polymorphous coherent-potential approximation". United States. doi:10.1103/PhysRevB.61.12005.
@article{osti_20216414,
title = {Calculating properties with the polymorphous coherent-potential approximation},
author = {Ujfalussy, B. and Faulkner, J. S. and Moghadam, N. Y. and Stocks, G. M. and Wang, Yang},
abstractNote = {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 = {10.1103/PhysRevB.61.12005},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 18,
volume = 61,
place = {United States},
year = {2000},
month = {5}
}