First-principles molecular dynamics calculations were used to calculate the formation energy of the lowest-energy As interstitial configuration, relative to the formation energies of As antisites and Ga vacancies in As-rich material. These were used to identify and study the properties of energetically favorable complexes which contained one As antisite and one As interstitial. It was suggested that the electronic and optical properties of the antisite interstitial complexes matched the properties of the defects which were responsible for the predominant donor band in samples that were grown at about 350C.

J.I.Landman, C.G.Morgan, J.T.Schick, P.Papoulias, A.Kumar: Physical Review B, 1997, 55[23], 15581-6