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The structure and motion of the self-interstitial in diamond

Mainwood, A; Larkins, FP; Stoneham, AM; (1978) The structure and motion of the self-interstitial in diamond. Solid-State Electronics , 21 (11-12) 1431 - 1433. 10.1016/0038-1101(78)90220-4. Green open access

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Abstract

We have made self-consistent semi-empirical molecular orbital calculations for various possible self-interstitial geometries in diamond, both with and without lattice distortion. Total energies are obtained, not merely the sum of one-electron eigenvalues. The results show that the (100) split interstitial has the lowest formation energy, not the cubic, hexagonal or bond-centred forms favour previously. The nature of the interstitial does not support the local heating model of enhanced diffusion in the presence of recombination or ionisation. A Bourgoin-Corbett mechanism involving negative hexagonal and neutral split interstitials is possible, but the apparent stability of the negative hexagonal interstitial may be an artefact of the calculation. We suggest a local excitation model is appropriate in fourfold-coordinated semiconductors.

Type: Article
Title: The structure and motion of the self-interstitial in diamond
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/0038-1101(78)90220-4
Publisher version: http://dx.doi.org/10.1016/0038-1101(78)90220-4
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012
UCL classification: 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
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/59762
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