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Theory of Jahn-Teller distortions of the P donor in diamond

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.

Publication metadata

Author(s): Eyre RJ, Goss JP, Briddon PR, Hagon JP

Publication type: Article

Publication status: Published

Journal: Journal of Physics Condensed Matter

Year: 2005

Volume: 17

Issue: 37

Pages: 5831-5837

ISSN (print): 0953-8984

ISSN (electronic): 1361-648X

Publisher: Institute of Physics Publishing Ltd.


DOI: 10.1088/0953-8984/17/37/018


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