MAINWOOD, A;
STONEHAM, AM;
(1994)
A COMPARISON OF THE CORE EXCITON AND NITROGEN DONOR IN DIAMOND.
J PHYS-CONDENS MAT
, 6
(26)
4917 - 4927.
10.1088/0953-8984/6/26/013.
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Abstract
We use molecular dynamics with self-consistent quantum chemistry to compare the dynamics of the relaxation processes around the core exciton in diamond with the properties of the nitrogen substitutional atom, which has the same valence electron configuration. Both show a substantial [111] relaxation, associated with the population of an anti-bonding orbital with a neighbouring carbon and not a Jahn-Teller effect. The relaxation into this stable state has no energy barrier in either case, and excites modes of vibration in the frequency range 50-75 meV, with a possible local mode for the core exciton. The lineshapes for the absorption and emission processes in the creation and recombination of the core exciton are obtained from the dynamic calculation.
| Type: | Article |
|---|---|
| Title: | A COMPARISON OF THE CORE EXCITON AND NITROGEN DONOR IN DIAMOND |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/0953-8984/6/26/013 |
| Publisher version: | http://dx.doi.org/10.1088/0953-8984/6/26/013 |
| Language: | English |
| Additional information: | Text made available to UCL Discovery by kind permission of IOP Publishing, 2012 |
| Keywords: | DEFECTS, IMPURITIES |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/172169 |
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