The electronic density of states (DOS), charge densities, equilibrium bond lengths, and optical bowing of the direct band gaps are calculated for three perfectly random semiconductor alloys within the first-principles pseudopotential method using the concept of ‘‘special quasirandom structures’’ (SQS’s). The SQS’s are periodic structures with moderately large unit cells whose sites are occupied by atoms in a way designed to reproduce the structural features of the infinite, perfectly random substitutional alloys. In avoiding averaging over atoms (as in the virtual-crystal approximation) or over atomic environments (as in the site-coherent-potential approximation), this approach is capable of revealing the multisite nature of chemical disorder, as well as atomic-relaxation effects. We show how the existence of different local environments about chemically identical sites leads to splittings and fine structures in the density of states, and how atomic relaxations are induced by such nonsymmetric environments and lead to significant modifications in these DOS features. The calculated alloy bond lengths and optical-bowing coefficients are found to be in good agreement with experiment. Relaxation-induced splittings in the DOS are offered as predictions for future photoemission studies.

• Received 8 February 1991

DOI:https://doi.org/10.1103/PhysRevB.44.7947