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A first principles study of interstitial Si in diamond
School of Physical Sciences, Dublin City University.
Department of Physics, University of Exeter.
Edinburgh Parallel Computing Centre, University of Edinburgh.
Department of Physics, University of Newcastle.
Show others and affiliations
1997 (English)In: Defects in Semiconductors: proceedings of the 19th International Conference on Defects in Semiconductors, Aveiro, Portugal, July 1997 / [ed] Gordon Davies, Trans Tech Publications Inc., 1997, p. 781-786Conference paper, Published paper (Other academic)
Abstract [en]

The results of first principles calculations using AIMPRO (a local-density-functional code) are presented to describe the stability of interstitial Si in diamond. It is found that the 〈100〉 and 〈110〉 split-interstitial configurations are only local minima in the total energy surface. Td interstitial Si reconstructs to form a substitutional Si site close to a self-interstitial. The difference in total energy between the split configuration and the substitutional-Si-self-interstitial complex is more than 6 eV. It is concluded that Si would not adopt an interstitial location in diamond as has been previously suggested from experimental evidence. Interestingly the self-interstitial remains bound to the substitutional Si with a binding energy around 1 eV.

Place, publisher, year, edition, pages
Trans Tech Publications Inc., 1997. p. 781-786
Series
Materials Science Forum, ISSN 0255-5476 ; 258-263
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-35318DOI: 10.4028/www.scientific.net/MSF.258-263.781Local ID: 9ce38b00-f6be-11dd-a85e-000ea68e967bOAI: oai:DiVA.org:ltu-35318DiVA, id: diva2:1008571
Conference
International Conference on Defects in Semiconductors : 21/07/1997 - 25/07/1997
Note
Godkänd; 1997; 20090209 (andbra)Available from: 2016-09-30 Created: 2016-09-30 Last updated: 2017-11-25Bibliographically approved

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Öberg, Sven

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  • apa
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Output format
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