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Physical Review B (Condensed Matter and Materials Physics) -- May 1, 1999 -- Volume 59, Issue 18 pp. 11693-11703

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

P. A. Korzhavyi, I. A. Abrikosov, and B. Johansson

Condensed Matter Theory Group, Department of Physics, Uppsala University, S-75121 Uppsala, Sweden

A. V. Ruban and H. L. Skriver

Center for Atomic-Scale Materials Physics and Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

(Received 23 April 1998; revised 22 December 1998)

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-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

URL: http://link.aps.org/abstract/PRB/v59/p11693
PACS: 61.72.Ji, 61.72.Bb        Additional Information

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