First-principles calculation of the formation energies of ordered and disordered phases of AlAs-GaAs.

Christensen N.E., Wei S.-H., Zunger A.

The total energy of ordered and disordered phases of AlAs-GaAs systems is expanded in a series of multiatom interaction energies determined from first-principles linear muffin-tin orbital and linear augmented-plane-wave calculations of simple superstructures. These interaction energies are used to discuss the stability of different superlattices and that of the random alloy.

Physical Review B, 40 1642-6, 1989.

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