First-principles calculations were made of vacancy formation energies. The calculations were based upon density-functional theory and the full-potential Korringa-Kohn-Rostoker Green's function method for impurities. The non-local effect beyond the local spin-density approximation was taken into account. The lattice relaxation around a vacancy was also investigated by using calculated forces that were exerted on atoms in the vicinity of a vacancy. It was shown that the generalized-gradient calculations reproduced experimental values of vacancy formation energies.

First-Principles Calculations for Vacancy Formation Energies in Cu and Al; Non-Local Effect beyond the LSDA and Lattice Distortion. T.Hoshino, N.Papanikolaou, R.Zeller, P.H.Dederichs, M.Asato, T.Asada, N.Stefanou: Computational Materials Science, 1999, 14[1-4], 56-61