First principles study of the of the self-interstitial defect in diamond

JP Goss, R Jones, TD Shaw, MJ Rayson and PR Briddon
Physica Status Solidi A

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.

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