VACANCY FORMATION ENERGIES IN FCC METALS - NONLOCAL EFFECT BEYOND THELSDA

The non-local effect (NLE) beyond the local-spin-density approximation (LSDA) for vacancy formation energies in Al, Cu, and Ni is examined u sing the generalized-gradient approximation of Perdew and Wang. The ca lculations are based on the full-potential Korringa-Kohn-Rostoker Gree n's-function method. The NLE reduces the vacancy formation energies ob tained by the LSDA and leads to nice agreement with the experimental v alues. The lattice parameter dependence for vacancy formation energies is discussed. (C) 1998 Elsevier Science B.V. All rights reserved.