Theory of Jahn–Teller distortions of the P donor in diamond
Theory of Jahn–Teller distortions of the P donor in diamond
复制标题
金刚石中 P 供体的 Jahn-Teller 畸变理论
DOI：
--
复制
发表时间：
2005
期刊：
影响因子：
--
通讯作者：
J. Hagon
中科院分区：
文献类型：
--
作者：
R. J. Eyre;J. Goss;P. Briddon;J. Hagon
磷，目前标准的n型掺杂剂在金刚石中，已与各向同性，三角形和tetraxide顺磁中心，这表明它可能会经历对称性降低失真，也许是一个扬-泰勒型。我们提出了第一性原理计算检查的网站，四面体供体的各种子群对称性的能量，并表明，C2 v，C3 v和D2 d构象降低总能量，符合Jahn-Teller定理。我们还提出了一个定性的解释所产生的量子力学状态。通过失真节省的少量能量可以指示动态Jahn-Teller效应。
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.