First-principles local density functional calculations were made of defect interactions. In particular, calculations were made of the interaction energies for impurity-vacancy and impurity-impurity pairs on first- and second-nearest neighbor sites. The elements, Sc to As (3d and 4sp series) and Y to Sb (4d and 5sp series), were chosen as impurities. The present method was based upon the Kohn-Korringa-Rostoker Green’s function method. It was found that the calculations reproduced well the available experimental data on vacancy-solute interactions, and clarified the micro-mechanisms of vacancy-impurity and impurity-impurity binding.

T.Hoshino, R.Zeller, P.H.Dederichs: Physical Review B, 1996, 53[14], 8971-4