The effects of external and internal strains, and of defect charges, upon the formation of vacancies and antisites were investigated by using first-principles density functional methods. The results showed that the proper use of strain and defect charges permitted further defect engineering of III¯V semiconductors. In particular, it was predicted that doping could have marked effects upon the formation of antisites, while the formation of vacancies would be favored only by extreme conditions of compressive strain.

Defect Engineering in III-V Ternary Alloys - Effects of Strain and Local Charge on the Formation of Native Deep Defects. A.A.Bonapasta, P.Giannozzi: Nuclear Instruments and Methods in Physics Research B, 2002, 186[1-4], 229-33