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Lookup NU author(s): Professor Jon Goss, Dr Mark Rayson, Professor Patrick Briddon
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Diamond is a material that shows great promise for particle detection applications. However, under irradiation with energetic particles, many thermally stable defects are created, made up of lattice vacancies, self-interstitials, and complexes with impurities. Relatively distant Frenkel (vacancy-self-interstitial) pairs have long been used to explain optical and magnetic spectra in irradiated material. However, in diamond we show, using first-principles methods, that the ability of carbon to form s p2 -, s p3 -, and π -bonding configurations leads to particularly strong reconstructions between vacancy-self-interstitial pairs within a few atomic spacings of each other. The resultant complexes are anticipated to be optically and paramagnetically active, and we propose correlation of negatively charged Frenkel pairs with the W11-W14 paramagnetic centers, where substitutional nitrogen donors act as source of electrons and are not an intimate component part of the paramagnetic defects. © 2007 The American Physical Society.
Author(s): Goss JP, Rayson MJ, Briddon PR, Baker JM
Publication type: Article
Publication status: Published
Journal: Physical Review B
Year: 2007
Volume: 76
Issue: 4
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
URL: http://dx.doi.org/10.1103/PhysRevB.76.045203
DOI: 10.1103/PhysRevB.76.045203
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