First-principles calculations for vacancy formation energies in Cu and Al; non-local effect beyond the LSDA and lattice distortion

Abstract

We show ab initio calculations for vacancy formation energies in Cu and Al. The calculations are based on 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 (LSDA) for density-functional theory is taken into account within the generalized-gradient approximation (GGA) of Perdew and Wang. The lattice relaxation around a vacancy is also investigated using calculated Hellmann–Feynman forces exerted on atoms in the vicinity of a vacancy. We show that the GGA calculations reproduce very well the experimental values of vacancy formation energies and bulk properties of Cu and Al, as they correct the deficiency of LSDA results (underestimation of equilibrium lattice parameters, overestimation of bulk moduli, and vacancy formation energies). It is also shown that the GGA calculations reduce the LSDA results for the lattice relaxation energy for a vacancy in Cu.