T. R. Mattsson and A. E. Mattsson, Sandia National Laboratories

The predictive power of first-principles calculations of vacancy formation energies in metals (Pt, Pd, Mo) is improved by adding a correction for the intrinsic surface error in current implementations of density functional theory. Density functional theory, contrary to claims in previous work, underestimates the vacancy formation energy when structural relaxation is included. This is the case whether using the local density- or the generalized gradient approximation for the exchange-correlation energy. With corrections for the intrinsic surface error we reach excellent agreement between calculated values using the two exchange-correlation functionals as well as with experimental data.