Search: onr:"swepub:oai:DiVA.org:ltu-8228" > Theory of hydrogen ...
Fältnamn | Indikatorer | Metadata |
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000 | 03244naa a2200373 4500 | |
001 | oai:DiVA.org:ltu-8228 | |
003 | SwePub | |
008 | 160929s2002 | |||||||||||000 ||eng| | |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-82282 URI |
024 | 7 | a https://doi.org/10.1103/PhysRevB.65.1152072 DOI |
040 | a (SwePub)ltu | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a ref2 swepub-contenttype |
072 | 7 | a art2 swepub-publicationtype |
100 | 1 | a Goss, J. P.u School of Physics, Stocker Road, University of Exeter, Exeter, Devon, EX4 4QL, United Kingdom4 aut |
245 | 1 0 | a Theory of hydrogen in diamond |
264 | 1 | c 2002 |
338 | a print2 rdacarrier | |
500 | a Validerad; 2002; 20070219 (kani) | |
520 | a 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. | |
650 | 7 | a NATURVETENSKAPx Matematikx Beräkningsmatematik0 (SwePub)101052 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Mathematicsx Computational Mathematics0 (SwePub)101052 hsv//eng |
653 | a Scientific Computing | |
653 | a Teknisk-vetenskapliga beräkningar | |
700 | 1 | a Jones, R.u School of Physics, Stocker Road, University of Exeter, Exeter, Devon, EX4 4QL, United Kingdom4 aut |
700 | 1 | a Heggie, M. I.u CPES, University of Sussex, Falmer, Brighton, BN1 9QJ, United Kingdom4 aut |
700 | 1 | a Ewels, C. P.u CPES, University of Sussex, Falmer, Brighton, BN1 9QJ, United Kingdom4 aut |
700 | 1 | a Briddon, P. R.u Department of Physics, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, United Kingdom4 aut |
700 | 1 | a Öberg, Svenu Luleå tekniska universitet,Matematiska vetenskaper4 aut0 (Swepub:ltu)oberg |
710 | 2 | a School of Physics, Stocker Road, University of Exeter, Exeter, Devon, EX4 4QL, United Kingdomb CPES, University of Sussex, Falmer, Brighton, BN1 9QJ, United Kingdom4 org |
773 | 0 | t Physical Review B. Condensed Matter and Materials Physicsg 65:11q 65:11x 1098-0121x 1550-235X |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-8228 |
856 | 4 8 | u https://doi.org/10.1103/PhysRevB.65.115207 |
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