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Theory of Jahn-Teller distortions of the P donor in diamond
R J Eyre1, J P Goss, P R Briddon
1School of Natural Sciences, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, UK.
Abstract:
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.
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