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Electron and phonon properties of noncentrosymmetric RhGe from ab initio calculations
Journal of Magnetism and Magnetic Materials ( IF 2.7 ) Pub Date : 2019-01-01 , DOI: 10.1016/j.jmmm.2017.10.090
Maria Magnitskaya , Nikolay Chtchelkatchev , Anatoly Tsvyashchenko , Denis Salamatin , Sergey Lepeshkin , Liudmila Fomicheva , Mieczysław Budzyński

Band structure, Fermi surface, and phonon dispersions of noncentrosymmetric B20-type RhGe are calculated ab initio for the first time and their evolution with increasing pressure is investigated. We consider in detail symmetry-conditioned features of the band structure, as well as pressure-induced changes in the Fermi surface topology, which are expected to affect the thermopower of RhGe. We also report on special calculations of electric field gradients on the Rh and Ge nuclei and compare these results with a very recent 111 Cd-TDPAC study of B20-RhGe.

中文翻译:

从 ab initio 计算得到的非中心对称 RhGe 的电子和声子特性

首次从头计算了非中心对称 B20 型 RhGe 的能带结构、费米面和声子色散,并研究了它们随压力增加的演变。我们详细考虑了能带结构的对称条件特征,以及费米表面拓扑结构中压力引起的变化,这些变化预计会影响 RhGe 的热电势。我们还报告了 Rh 和 Ge 核上电场梯度的特殊计算,并将这些结果与最近对 B20-RhGe 的 111 Cd-TDPAC 研究进行了比较。
更新日期:2019-01-01
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