Atomic structure and ordering in semiconductor alloys

Abstract

Application of a first-principles local-density total-energy minimization method to both ordered and random models of a III-V semiconductor alloy shows a bimodal distribution of anion-cation bond lengths despite a close adherence to Vegard's rule and predicts ordered intermediate phases to be the thermodynamically stable low-temperature ground state, whereas the disordered phase is shown to be metastable.