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

Ab initio Studies of the Energy Characteristics and Magnetic Properties of Point Defects in GaAs. V.I.Baĭkov, E.I.Isaev, P.A.Korzhavyĭ, Y.K.Vekilov, I.A.Abrikosov: Physics of the Solid State, 2005, 47[10], 1831-6