First-principles calculations of the vacancy formation energy in transition and noble metals

Abstract

The vacancy formation energy and the vacancy formation volume of the (Formula presented) (Formula presented) and (Formula presented) transition and noble metals have been calculated within the local-density approximation. The calculations employ the order-(Formula presented) locally self-consistent Green’s-function method in conjunction with a supercell approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation energy through a transition-metal series and the effects of crystal and magnetic structure are investigated and discussed. © 1999 The American Physical Society.