Exact results for a three-dimensional alloy with site diagonal disorder: comparison with the coherent potential approximation

Journal Article · Sat Nov 15 04:00:00 EST 1975 · Phys. Rev., B; (United States)

DOI:https://doi.org/10.1103/PhysRevB.12.4090· OSTI ID:7296268

Alben, R ^[1]; Blume, M; Krakauer, H; Schwartz, L

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1. Yale Univ., New Haven, Connecticut

Densities of states and spectral functions are obtained for large (approx. 8000 atoms) three-dimensional alloy models with cell localized disorder and are compared with the single-site coherent-potential approximation (CPA). The CPA agrees well with the exact numerical results. In particular, the overall structure of the electronic spectrum and the transition from one- to two-band behavior are well described. There is, however, some substructure which is not reproduced by the single-site approximation. (auth)

• OSTI ID: 7296268
• Journal Information: Phys. Rev., B; (United States), Journal Name: Phys. Rev., B; (United States) Vol. 12:10; ISSN PLRBA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
ALLOYS
BAND THEORY
CARTESIAN COORDINATES
COORDINATES
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
HAMILTONIANS
MATHEMATICAL OPERATORS
ORDER-DISORDER TRANSFORMATIONS
PHASE TRANSFORMATIONS
QUANTUM OPERATORS
THREE-DIMENSIONAL CALCULATIONS