Lookup NU author(s): Dr Jon Goss,
Professor Patrick Briddon
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We present a first principles density functional theory study of microscopic properties of Hydrogen defect centres in diamond. Several configurations, involving interstitial hydrogen impurities, have been considered either forming with other defects, such as hydrogen defects and vacancies. The atomic structures, and hyperfine parameters of hydrogen result compared with the experimental data on electrically active centres in synthetic diamond. Based on Local density functional theory our calculations are in excellent agreement with one interpretation of electron paramagnetic resonance of hydrogen in diamond.
Author(s): Atumi MK, Goss JP, Briddon PR, Gsiea AM, Rayson MJ
Publication type: Article
Publication status: Published
Journal: Results in Physics
Pages: epub ahead of print
Online publication date: 11/12/2019
Acceptance date: 04/12/2019
ISSN (electronic): 2211-3797
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