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

The vacancy formation energy and the vacancy formation volume of the 3d, 4d , and 5d transition and noble metals have been calculated within the local- density approximation. The calculations employ the order-N locally self-con sistent Green's-function method in conjunction with a supercell approach an d include electrostatic multipole corrections to the atomic sphere approxim ation. 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 th rough a transition-metal series and the effects of crystal and magnetic str ucture are investigated and discussed. [S0163-1829(99)07717-6].