Abstract
The vacancy formation energy and the vacancy formation volume of the and transition and noble metals have been calculated within the local-density approximation. The calculations employ the order- 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.
- Received 23 April 1998
DOI:https://doi.org/10.1103/PhysRevB.59.11693
©1999 American Physical Society