Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion.

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We calculate absolute formation energies of native defects in GaAs. The formation energy and hence the equilibrium concentration of the defects depends strongly on the atomic chemical potentials of As and Ga as well as the electron chemical potential. For example, the Ga vacancy concentration changes by more than ten orders of magnitude as the chemical potentials of As and Ga vary over the thermodynamically allowed range. This result indicates that the rate of self-diffusion depends strongly on the surface-annealing conditions.