Electronic structure of random Al sub 0. 5 Ga sub 0. 5 As alloys: Test of the special-quasirandom-structures'' description

Journal Article · Wed Aug 15 00:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.42.3757· OSTI ID:6519966

Hass, K C; Davis, L C ^[1]; Zunger, A ^[2]

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1. Research Staff, Ford Motor Company, Dearborn, MI (USA)
2. Solar Energy Research Institute, Golden, CO (USA)

The spectral properties of an {ital sp}{sup 3}{ital s*} tight-binding Hamiltonian for a random, unrelaxed Al{sub 0.5}Ga{sub 0.5}As alloy are calculated using three different techniques: the coherent-potential approximation, the recursion method (as applied to a {gt}2000 atom supercell), and the recently introduced special-quasirandom-structures'' (SQS) approach. Over a broad range of scattering strengths, the dominant spectral features predicted by the first two techniques are well reproduced by calculations for an SQS with 16 atoms/unit-cell ( SQS-8''). This suggests that the SQS approach might also be useful in cases where the other methods are difficult to apply, e.g., in first-principles calculations for structurally relaxed alloys.

• OSTI ID: 6519966
• Journal Information: Physical Review, B: Condensed Matter; (USA), Vol. 42:6; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM ARSENIDES
ELECTRONIC STRUCTURE
GALLIUM ARSENIDES
HAMILTONIANS
RANDOMNESS
TERNARY ALLOY SYSTEMS
ALLOY SYSTEMS
ALUMINIUM COMPOUNDS
ARSENIC COMPOUNDS
ARSENIDES
GALLIUM COMPOUNDS
MATHEMATICAL OPERATORS
PNICTIDES
QUANTUM OPERATORS
360603* - Materials- Properties