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First-principles calculations of the vacancy formation energy in transition and noble metals
Uppsala University.ORCID iD: 0000-0002-9920-5393
Uppsala University.
Uppsala University.
Technical University of Denmark.
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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
Abstract [en]

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.
National Category
Condensed Matter Physics Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-84935OAI: oai:DiVA.org:kth-84935DiVA: diva2:499686
Note
NR 20140805Available from: 2012-02-13 Created: 2012-02-13 Last updated: 2017-12-07Bibliographically approved

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Korzhavyi, Pavel A.

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