Electronic structure of random Al0.5Ga0.5As alloys: Test of the "special-quasirandom-structures" description.

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.