Lookup NU author(s): Dr Jon Goss,
Dr Mark Rayson,
Professor Patrick Briddon
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First principles techniques have been employed to examine the isolated self-interstitial in diamond. The assignment of the R2 EPR center to the self-interstitial has been questioned because of the small fine structure term. We have calculated the spin-spin interaction tensor, which resolves the problem. We have also modeled the optical proberties of I1, and propose an inversion-doubling process to give rise to the 6 meV splitting of the ground and first excited states. The 1.685 and 1.859 eV lines can then be understood as being transitions between states made up from the p-orbitals on the three-fold coordinated C atoms. Our calculated piezospectroscopic tensor also agress with experiment.
Author(s): Briddon PR; Rayson MJ; Goss JP; Jones R; Shaw TD
Publication type: Article
Publication status: Published
Journal: Physica Status Solidi (A)
ISSN (print): 0031-8965
ISSN (electronic): 1862-6319
Publisher: Wiley - VCH Verlag GmbH & Co
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