Vacancy-formation energies for fcc and bcc transition metals.

Abstract

We have performed first-principles total-energy calculations for vacancy formation energies in six bcc (V, Cr, Nb, Mo, Ta, W) and six fcc (Ni, Cu, Pd, Ag, Pt, Au) transition metals within the local-density approximation of the density-functional theory. The calculations are done using the full-potential linear-muffin-tin-orbital method employing the supercell technique. The calculated vacancy formation energies are in good agreement with experiments especially for the fcc metals, but in the case of V and Cr the calculated values are significantly larger than the experimental ones.