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Local-density-funct...
Local-density-functional calculations of the vacancy-oxygen center in Ge
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- Carvalho, A. (författare)
- University of Exeter
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- Jones, R. (författare)
- University of Exeter
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- Coutinho, J. (författare)
- University of Aveiro
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- Torres, V. J. B. (författare)
- University of Aveiro
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- Öberg, Sven (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Alsina, J. M. Campanera (författare)
- University of Sussex
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- Shaw, M. (författare)
- University of Newcastle Upon Tyne
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- Briddon, P. R. (författare)
- University of Newcastle Upon Tyne
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(creator_code:org_t)
- 2007
- 2007
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 75:11
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We carry out a comprehensive density-functional study of the vacancy-oxygen (VO) center in germanium using large H-terminated Ge clusters. The importance of a nonlinear core correction to account for the involvement of the 3d electrons in Ge-O bonds is discussed. We calculate the electrical levels and the vibrational modes of VO0, VO-, and VO= finding close agreement with experiment. We also explore the reorientation, migration, and dissociation mechanisms of neutral and negatively charged VO and compare the calculated energy barriers with experimental data. We conclude that the defect is likely to anneal through both mechanisms.
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Nyckelord
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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