Abstract
Formation energies and electronic structures of all intrinsic point defects on quasi-T d sites at the GaAs/AlAs(100) interface were calculated as a function of the chemical potentials of the electrons and atoms using density-functional theory. The results show that Al Ga and Ga Al with always be present in significant concentrations. Furthermore, we find that under As-rich conditions the cation vacancies and the anion antisite defects can occur in significant concentrations, whereas under As-poor conditions the cation antisites, cation interstitials and anion vacancies will play an important role.
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