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First-principles calculations of the vacancy formation energy in transition and noble metals
Uppsala University.
Uppsala University.
Uppsala University.
Uppsala University.
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1999 (English)In: PHYSICAL REVIEW B-CONDENSED MATTER, ISSN 0163-1829, Vol. 59, no 18, 11693-11703 p.Article in journal (Other scientific) 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 metho

Place, publisher, year, edition, pages
AMERICAN PHYSICAL SOC , 1999. Vol. 59, no 18, 11693-11703 p.
Keyword [en]
GROUND-STATE PROPERTIES; ELECTRONIC-STRUCTURE; POSITRON-ANNIHILATION; THERMAL-EQUILIBRIUM; CRYSTAL-STRUCTURE; CHARGE-DENSITY; SURFACE; CU; FCC; NI
Identifiers
URN: urn:nbn:se:uu:diva-67197OAI: oai:DiVA.org:uu-67197DiVA: diva2:95108
Note
Addresses: Korzhavyi PA, Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden. Tech Univ Denmark, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark. TecAvailable from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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