Abstract We have conducted ab initio pseudopotential calculations with and without spin orbit coupling on the physical properties of LiGa 2 Rh in order to explain the formation of superconductivity. Although the inclusion of spin orbit coupling lifts the degeneracies of electronic bands, its influence remains small near the Fermi level. The elastic calculations reveal that this Heusler superconductor is ductile. Phonon and electron–phonon interaction properties of LiGa 2 Rh are weakly influenced by the inclusion of spin orbit coupling. An analysis of electron–phonon interaction properties reveals that acoustic phonon branches are more involved in the process of scattering of electrons than optical phonon branches. From the Allen–Dynes modified McMillan formula, the value of superconducting transition temperature is obtained to be 2.68 K which is compatible with the recently reported experimental value of 2.4 K.

中文翻译：

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Heusler 化合物 LiGa2Rh 的物理性质和超导性：第一性原理计算

摘要 为了解释超导性的形成，我们对 LiGa 2 Rh 的物理性质进行了有无自旋轨道耦合的从头算赝势计算。尽管包含自旋轨道耦合提升了电子能带的简并性，但其影响在费米能级附近仍然很小。弹性计算表明这种 Heusler 超导体具有延展性。LiGa 2 Rh 的声子和电子-声子相互作用性质受自旋轨道耦合影响很小。对电子-声子相互作用特性的分析表明，声学声子分支比光学声子分支更多地参与电子散射过程。根据 Allen-Dynes 修正的 McMillan 公式，得到超导转变温度的值为 2。