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First-principles ca...
First-principles calculations of the vacancy formation energy in transition and noble metals
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- Korzhavyi, Pavel A., 1966- (författare)
- Uppsala University
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- Abrikosov, I. A. (författare)
- Uppsala University
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- Johansson, Börje (författare)
- Uppsala University
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visa fler...
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- Ruban, A. V. (författare)
- Technical University of Denmark
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- Skriver, H. L. (författare)
- Technical University of Denmark
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visa färre...
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(creator_code:org_t)
- 1999
- 1999
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 59:18, s. 11693-11703
- Relaterad länk:
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https://urn.kb.se/re...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
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- art (ämneskategori)
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