First principles studies of H in diamond

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Validerad; 2001; 20070221 (kani)
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.

Jones, R.School of Physics, University of Exeter, UK (författare)
Heggie, M.I.CPES, University of Sussex, Brighton, UK (författare)
Ewels, C.P.CPES, University of Sussex, Brighton, UK (författare)
Briddon, P.R.Department of Physics, University of Newcastle upon Tyne, Newcastle upon Tyne, UK (författare)
Öberg, SvenLuleå tekniska universitet,Matematiska vetenskaper(Swepub:ltu)oberg (författare)
School of Physics, University of Exeter, UKCPES, University of Sussex, Brighton, UK (creator_code:org_t)

Ingår i:Physica status solidi. A, Applied research186:2, s. 263-80031-89651521-396X

Av författaren/redakt...: Goss, J.P.; Jones, R.; Heggie, M.I.; Ewels, C.P.; Briddon, P.R.; Öberg, Sven

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