Eyre R J, Goss J P, Briddon P R, Hagon J P
School of Natural Sciences, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, UK.
J Phys Condens Matter. 2005 Sep 21;17(37):5831-5837. doi: 10.1088/0953-8984/17/37/018.
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.
磷是目前金刚石中标准的n型掺杂剂，它与各向同性、三角和四方顺磁中心相关，这表明它可能会发生对称性降低畸变，或许是一种 Jahn-Teller 型畸变。我们进行了第一性原理计算，以研究原位四面体施主的各种子群对称性的能量学，并表明C、C和D构象降低了总能量且符合 Jahn-Teller 定理。我们还对所得的量子力学态给出了定性解释。畸变节省的少量能量可能表明存在动态 Jahn-Teller 效应。
