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First Principles Study of the Self-Interstitial Defect in Diamond

Lookup NU author(s): Dr Jon Goss, Dr Mark Rayson, Professor Patrick Briddon

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Abstract

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.


Publication metadata

Author(s): Briddon PR; Rayson MJ; Goss JP; Jones R; Shaw TD

Publication type: Article

Publication status: Published

Journal: Physica Status Solidi (A)

Year: 2001

Volume: 186

Issue: 2

Pages: 215-220

ISSN (print): 0031-8965

ISSN (electronic): 1862-6319

Publisher: Wiley - VCH Verlag GmbH & Co

URL: http://dx.doi.org/10.1002/1521-396X(200108)186:2<215::AID-PSSA215>3.0.CO;2-Y

DOI: 10.1002/1521-396X(200108)186:2<215::AID-PSSA215>3.0.CO;2-Y


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