Calculating properties with the polymorphous coherent-potential approximation

Journal Article · Mon May 01 00:00:00 EDT 2000 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.61.12005· OSTI ID:20216414

Ujfalussy, B ^[1]; Faulkner, J S ^[2]; Moghadam, N Y ^[1]; Stocks, G M ^[1]; Wang, Yang ^[3]

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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)

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.

• OSTI ID: 20216414
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 61, Issue 18; Other Information: PBD: 1 May 2000; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
ENERGY-LEVEL DENSITY
ELECTRONIC STRUCTURE
COULOMB FIELD
COULOMB CORRECTION
EXPERIMENTAL DATA
THEORETICAL DATA