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The lattice location of Ni in diamond: A theoretical study

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon

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Abstract

Experiment unambiguously shows substitutional nickel is present in as-grown synthetic diamond where Ni is present in the solvent-catalyst. There is less convincing evidence for the presence of an interstitial species. We present the results of first-principles calculations of the properties of substitutional and interstitial Ni in diamond. The formation energy and mobility of the interstitial species suggest that nickel will be predominantly of the substitutional form. We also present possible models for the trigonal 1.404 eV optical centre correlated with the NIRIM-2 paramagnetic defect.

Publication metadata

Author(s): Goss JP, Briddon PR, Jones R, Oberg S

Publication type: Article

Publication status: Published

Journal: Journal of Physics Condensed Matter

Year: 2004

Volume: 16

Issue: 25

Pages: 4567-4578

ISSN (print): 0953-8984

ISSN (electronic): 1361-648X

Publisher: Institute of Physics Publishing Ltd

URL: http://dx.doi.org/10.1088/0953-8984/16/25/014

DOI: 10.1088/0953-8984/16/25/014

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