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Abstract: The formation energies of intrinsic point defects and solution energies of transition metal impurities in gallium arsenide are determined on the basis of ab initio calculations using the method of a locally self-consistent Green’s function, which is a generalization of the coherent potential approximation. Based on the calculated energies, the conclusion is made that the AsGa antisite defect is the most common intrinsic defect in GaAs. Calculations showed that transition metal impurities, except for Ni, preferentially occupy gallium sites substitutionally. The magnetic moments of impurity atoms are calculated as a function of the chemical environment. It is shown that, in compensated GaAs, Mn atoms tend to form clusters.

Abstract: The equilibrium concentrations of thermal defects are calculated in the mean-field approximation for the configurational entropy. The stable configurations of point defects in NiAl are discussed.