The total energies of various impurities and defects were calculated by using a self-consistent linear muffin-tin orbital method within the local density and atomic sphere approximations. The total energy was estimated for substitution on both lattice and interstitial sites, and the lattice strain energies were deduced. It was predicted that there would be a linear variation in the substitutional energy as a function of the local concentration. It was also predicted that the Te anti-site would be more prevalent than was previously expected. It was concluded that the problem of cross-doping during hetero-epitaxy onto GaAs would be greater for the cation sub-lattice.

M.A.Berding, M.Van Schilfgaarde, A.T.Paxton, A.Sher: Journal of Vacuum Science and Technology A, 1990, 8[2], 1103-7