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Lookup NU author(s): KHALED Etmimi,
Dr Jon Goss,
Professor Patrick Briddon,
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The defects observed in natural and synthetic diamonds provide a fingerprint of their differing growth conditions, as well as the thermal and mechanical processes they have experienced. Of the first row elements it is perhaps surprising that little evidence exists for oxygen in the form of distributed point-defects. Paramagnetic centres labelled N3 and OK1 have been assigned to two structural arrangements of pairs of substitutional nitrogen and oxygen, but there is no direct evidence for the involvement of the oxygen. In this paper we present the results of density functional simulations of N-O pairs in diamond, and review them in light of the experimental evidence. We also present analysis for other structures proposed in the literature (Ti-N, Ti-V-N, NV2 and NVO), and show that none are particularly plausible.
Author(s): Etmimi KM, Goss JP, Briddon PR, Gsiea AM
Publication type: Article
Publication status: Published
Journal: Journal of Physics: Condensed Matter
Print publication date: 01/09/2010
ISSN (print): 0953-8984
ISSN (electronic): 1361-648X
Publisher: Institute of Physics Publishing
Notes: Article no. 385502
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