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Identification of the structure of the 3107 cm-1 H-related defect in diamond

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


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A prominent hydrogen-related infrared absorption peak seen in many types of diamonds at 3107 cm(-1) has been the subject of investigation for many years. It is present in natural type-Ia material and can be introduced by heat-treating synthetic or CVD diamond. Based upon the most recent experimental data, it is thought that the defect giving rise to this vibrational mode is vacancy-related and is likely to contain nitrogen. Using first-principles simulations we present a VN3H model for the originating centre that simultaneously satisfies the different experimental observations including the strain response.

Publication metadata

Author(s): Goss JP, Briddon PR, Hill V, Jones R, Rayson MJ

Publication type: Article

Publication status: Published

Journal: Journal of Physics: Condensed Matter

Year: 2014

Volume: 26

Issue: 14

Print publication date: 20/04/2014

Online publication date: 20/03/2014

Acceptance date: 19/02/2014

ISSN (print): 0953-8984

ISSN (electronic): 1361-648X

Publisher: Institute of Physics Publishing Ltd


DOI: 10.1088/0953-8984/26/14/145801


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