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Theory of hydrogen in diamond
School of Physics, University of Exeter.
School of Physics, University of Exeter.
CPES, University of Sussex, Falmer, Brighton.
CPES, University of Sussex, Falmer, Brighton.
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2002 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 65, no 11, p. 115207-Article in journal (Refereed) Published
Abstract [en]

Ab initio cluster and supercell methods are used to investigate the local geometry and optical properties of hydrogen defects in diamond. For an isolated impurity, the bond-centered site is found to be lowest in energy, and to possess both donor and acceptor levels. The neutral defect possesses a single local mode with a 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 H2* 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 around 1.8 eV in agreement with experiment. We also investigate complexes of hydrogen with phosphorus and nitrogen. The binding energy of H with P is too low to lead to a significant codoping effect. A hydrogen-related vibrational mode of the N-H defect, and its isotopic shifts, are close to the commonly observed 3107-cm-1 line, and we tentatively assign this center to the defect. Hydrogen is strongly bound to dislocations which, together with H2*, may form part of the hydrogen accumulation layer detected in some plasma studies.

Place, publisher, year, edition, pages
2002. Vol. 65, no 11, p. 115207-
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-8228DOI: 10.1103/PhysRevB.65.115207ISI: 000174548400063Local ID: 6b3cf560-c02d-11db-834c-000ea68e967bOAI: oai:DiVA.org:ltu-8228DiVA, id: diva2:981119
Note
Validerad; 2002; 20070219 (kani)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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