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

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 C , C and D 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.