First-principles calculations of the vacancy formation energy in transition and noble metals
1999 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 59, no 18, 11693-11703 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
1999. Vol. 59, no 18, 11693-11703 p.
Condensed Matter Physics Metallurgy and Metallic Materials
IdentifiersURN: urn:nbn:se:kth:diva-84935OAI: oai:DiVA.org:kth-84935DiVA: diva2:499686
NR 201408052012-02-132012-02-132012-02-13Bibliographically approved