It was recalled that the introduction of defects, such as vacancies, into InxGa1−xAs could have a dramatic impact on the physical and electronic properties of the material. Here, ab initio simulations of quasi-random super-cells were used to investigate the structure of InxGa1−xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. It was predicted that both defect energies and volumes for intermediate compositions of InxGa1−xAs differed significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes.

Phase Stability and the Arsenic Vacancy Defect in InxGa1−xAs. S.T.Murphy, A.Chroneos, R.W.Grimes, C.Jiang. U.Schwingenschlögl: Physical Review B,  2011, 84[18], 184108