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Lookup NU author(s): Richard Eyre,
Professor Jon Goss,
Professor Patrick Briddon,
Dr Jerry Hagon
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Phosphorus, the current standard n-type dopant in diamond, has been correlated with isotropic, trigonal and tetragonal paramagnetic centres, suggesting that it may undergo a symmetry lowering distortion, perhaps of a Jahn-Teller type. We present first-principles calculations for examining the energetics of various sub-group symmetries of the on-site, tetrahedral donor, and show that C2v, C3v and D2d conformations reduce the total energy and conform to the Jahn-Teller theorem. We also present a qualitative explanation of the resulting quantum-mechanical states. The small amount of energy saved by the distortion may indicate a dynamic Jahn-Teller effect. © 2005 IOP Publishing Ltd.
Author(s): Eyre RJ, Goss JP, Briddon PR, Hagon JP
Publication type: Article
Publication status: Published
Journal: Journal of Physics Condensed Matter
ISSN (print): 0953-8984
ISSN (electronic): 1361-648X
Publisher: Institute of Physics Publishing Ltd.
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