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A density functional theory study of models for the N3 and OK1 EPR centres in diamond

Lookup NU author(s): KHALED Etmimi, Professor Jon Goss, Professor Patrick Briddon, Abdusalam Gsiea

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Abstract

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.

Publication metadata

Author(s): Etmimi KM, Goss JP, Briddon PR, Gsiea AM

Publication type: Article

Publication status: Published

Journal: Journal of Physics: Condensed Matter

Year: 2010

Volume: 22

Issue: 38

Print publication date: 01/09/2010

ISSN (print): 0953-8984

ISSN (electronic): 1361-648X

Publisher: Institute of Physics Publishing

URL: http://dx.doi.org/10.1088/0953-8984/22/38/385502

DOI: 10.1088/0953-8984/22/38/385502

Notes: Article no. 385502

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