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Hyperfine interaction of H-divacancy in diamond

Lookup NU author(s): Professor 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.

Publication metadata

Author(s): Atumi MK, Goss JP, Briddon PR, Gsiea AM, Rayson MJ

Publication type: Article

Publication status: Published

Journal: Results in Physics

Year: 2020

Volume: 16

Print publication date: 01/03/2020

Online publication date: 11/12/2019

Acceptance date: 04/12/2019

ISSN (electronic): 2211-3797

Publisher: Elsevier


DOI: 10.1016/j.rinp.2019.102860


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