Toggle Main Menu Toggle Search

Open Access padlockePrints

First Principles Study of the Self-Interstitial Defect in Diamond

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


Full text for this publication is not currently held within this repository. Alternative links are provided below where available.


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


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


Altmetrics provided by Altmetric