The effects of external and internal strains, and defect charge, upon the formation of Ga vacancies and As antisites in GaAs and Ga0.5In0.5As were investigated by using ab initio density functional methods. The results showed that a proper understanding of strain and defect-charge permitted the development of defect-engineering for semiconductors. It was predicted that As antisites in InGaAs ternary alloys could form, upon p-type doping, in the presence of an As over-pressure; even in the case of high-temperature epitaxial growth.

Effects of Strain and Local Charge on the Formation of Deep Defects in III-V Ternary Alloys A.A.Bonapasta, P.Giannozzi: Physical Review Letters, 2000, 84[17], 3923-6