Calculating properties with the polymorphous coherent-potential approximation

B. Újfalussy, J. S. Faulkner, N. Y. Moghadam, G. M. Stocks, Yang Wang

Research output: Contribution to journalArticle

24 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)12005-12016
Number of pages12
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume61
Issue number18
Publication statusPublished - 2000

Fingerprint

Multiple scattering
Spectral density
Chemical shift
Charge density
approximation
Probability density function
scattering
chemical equilibrium
Experiments

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Calculating properties with the polymorphous coherent-potential approximation. / Újfalussy, B.; Faulkner, J. S.; Moghadam, N. Y.; Stocks, G. M.; Wang, Yang.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 61, No. 18, 2000, p. 12005-12016.

Research output: Contribution to journalArticle

Újfalussy, B. ; Faulkner, J. S. ; Moghadam, N. Y. ; Stocks, G. M. ; Wang, Yang. / Calculating properties with the polymorphous coherent-potential approximation. In: Physical Review B - Condensed Matter and Materials Physics. 2000 ; Vol. 61, No. 18. pp. 12005-12016.
@article{543e658fc33e43a5a1e504ef1dbd29d8,
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.",
author = "B. {\'U}jfalussy and Faulkner, {J. S.} and Moghadam, {N. Y.} and Stocks, {G. M.} and Yang Wang",
year = "2000",
language = "English",
volume = "61",
pages = "12005--12016",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Physical Society",
number = "18",

}

TY - JOUR

T1 - Calculating properties with the polymorphous coherent-potential approximation

AU - Újfalussy, B.

AU - Faulkner, J. S.

AU - Moghadam, N. Y.

AU - Stocks, G. M.

AU - Wang, Yang

PY - 2000

Y1 - 2000

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000553863&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000553863&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000553863

VL - 61

SP - 12005

EP - 12016

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 18

ER -