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Quantitative analysis on electric dipole energy in Rashba band splitting

机译:Rashba频带分裂中电偶极子能量的定量分析

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摘要

We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime.
机译:我们报告了在垂直电场下,Bi和Sb三角单层模型系统中电偶极子能量与Rashba能级分裂之间的定量比较。我们在具有自旋轨道耦合的p轨道上使用了第一性原理和紧密结合计算。第一性原理计算显示了两个系统中的Rashba频带分裂。它还显示了由轨道角动量引起的Rashba分裂带中的不对称电荷分布。我们根据不对称电荷分布与外部电场的耦合来计算电偶极子能量,并将其与Rashba分裂进行比较。值得注意的是,发现总的分裂能量主要来自Bi和Sb系统的电偶极能量之差。从紧密束缚计算开始的长波长限制的摄动方法也支持Rashba能带分裂主要源自强原子自旋轨道耦合机制中的电偶极能差。

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