Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 26, Issue 14, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/26/14/145801
Keywords
diamond; infrared absorption; hydrogen; nitrogen
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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.
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