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Density functional theory study of substitutional oxygen in diamond

Lookup NU author(s): KHALED Etmimi, Professor Patrick Briddon

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Abstract

A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and substitutional oxygen as nearest neighbours. We present ab initio calculations of substitutional oxygen in diamond in terms of stability, electronic structures, geometry and hyperfine interaction and show that substitutional oxygen with C-2v, S = 1 is the ground state configuration. We find that oxygen produces either a donor or acceptor level depending on the position of the Fermi level.


Publication metadata

Author(s): Etmimi KM, Briddon PR, Abutruma AM, Sghayer A, Farhat SS

Publication type: Article

Publication status: Published

Journal: Condensed Matter Physics

Year: 2016

Volume: 19

Issue: 3

Acceptance date: 22/12/2015

ISSN (print): 1607-324X

ISSN (electronic): 2224-9079

Publisher: Institute for Condensed Matter Physics

URL: http://dx.doi.org/10.5488/CMP.19.33301

DOI: 10.5488/CMP.19.33301


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