First-principles calculations were made of vacancy formation energies in the non-magnetic and ferromagnetic states of body-centered cubic material. 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 for density-functional theory was taken into account within the generalized-gradient approximation. The difference in vacancy formation energy, due to magnetization, was large (about 0.6eV). The non-local effect was also large (about 0.6eV). It was found that the measured formation energy at high temperatures, corresponding to the paramagnetic state, was close to the calculated formation energy for the non-magnetic state.

First-Principles Calculations for Vacancy Formation Energies in Ni and Fe - Non-Local Effect beyond the LSDA and Magnetism. T.Mizuno, M.Asato, T.Hoshino, K.Kawakami: Journal of Magnetism and Magnetic Materials, 2001, 226-230[1], 386-7