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

RJ Eyre, JP Goss, PR Briddon and JP Hagon
Journal of Physics: Condensed Matter

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 quantummechanical states. The small amount of energy saved by the distortion may indicate a dynamic Jahn–Teller effect.

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