Metastable Frenkel pairs and the W11-W14 electron paramagnetic resonance centers in diamond

Journal article

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.

Authors: Goss, J; Rayson, M; Briddon, P; Baker, M

• Publication status: Published
• Journal: Physical Review B
• Volume: 76
• Issue: 4
• Publication date: 2007-07-01
• DOI: 10.1103/PhysRevB.76.045203
• EISSN: 1550-235X
• ISSN: 1098-0121
• Language: English