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First principles st...
First principles studies of H in diamond
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- Goss, J.P. (author)
- School of Physics, University of Exeter, UK
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- Jones, R. (author)
- School of Physics, University of Exeter, UK
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- Heggie, M.I. (author)
- CPES, University of Sussex, Brighton, UK
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- Ewels, C.P. (author)
- CPES, University of Sussex, Brighton, UK
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- Briddon, P.R. (author)
- Department of Physics, University of Newcastle upon Tyne, Newcastle upon Tyne, UK
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- Öberg, Sven (author)
- Luleå tekniska universitet,Matematiska vetenskaper
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(creator_code:org_t)
- 2001
- 2001
- English.
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In: Physica status solidi. A, Applied research. - 0031-8965 .- 1521-396X. ; 186:2, s. 263-8
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Ab initio methods are used to investigate hydrogen defects in diamond. For the isolated impurity, the bond-centered site is found lowest in energy and posses both donor and acceptor levels. The neutral defect possesses a single local mode with very small infrared effective charge, but the effective charge for the negative charge state is much larger. H+ is calculated to be very mobile with a low activation barrier. Hydrogen dimers are stable as H*2 defects which are also found to be almost IR-inactive. The complex between B and H is investigated and the activation energy for the reaction B-H → B - + H+ found to be in rasonable agreement with experiment. Hydrogen is strongly bound to dislocations which, together with H*2, may form part of the hydrogen accumulation layer detected in some plasma studies.
Subject headings
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Keyword
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Publication and Content Type
- ref (subject category)
- art (subject category)
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