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arXiv 2005.12220cond-mat.mtrl-scicond-mat.mes-hall
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手征多重半金属中圆形光电流效应的从头算研究

An ab-initio study of circular photogalvanic effect in chiral multifold semimetals

Congcong Le, Yang Zhang, Claudia Felser, Yan Sun

摘要:

到目前为止,圆形光电流效应(CPGE)是Weyl半金属中唯一可能的量子化信号。当反转和镜像对称性被打破时,具有相反手征的能带结构中的外尔和多重费米子可以停留在不同的能量,并产生净拓扑荷。这种净拓扑电荷在圆偏振光诱导的注入电流中表现为量子化信号。根据目前的理论认识,RhSi及其对应物被认为是最有希望的候选人的实验观察的量化CPGE。然而,真正的量化信号是没有实验观察到的日期。由于以往对量化CPGE的理论研究都是基于有效模型,而不是基于实际的能带结构,因此忽略了一些影响量化信号的关键细节。目前的状况促使我们对CPGE进行一个现实的从头算研究。结果表明,量子化值很容易受到与光学跃迁相关的小能带的干扰,通过掺杂对化学势进行微调是观察量子化CPGE的必要条件.本工作首次对基于实际电子能带结构的量子化CPGE进行了从头算分析,为解决现有材料的量子化问题提供了一条有效途径。

英文摘要:

So far, the circular photogalvanic effect (CPGE) is the only possible quantized signal in Weyl semimetals. With inversion and mirror symmetries broken, Weyl and multifold fermions in band structures with opposite chiralities can stay at different energies and generate a net topological charge. Such kind of net topological charge can present as a quantized signal in the circular polarized light induced injection current. According to current theoretical understanding, RhSi and its counterparts are believed to be the most promising candidate for the experimental observation of the quantized CPGE. However, the real quantized signal was not experimentally observed to date. Since all the previous theoretical studies for the quantized CPGE were based on effective model but not realistic band structures, it should lose some crucial details that influence the quantized signal. The current status motives us to perform a realistic ab-initio study for the CPGE. Our result shows that the quantized value is very easy to be interfered by trivial bands related optic transitions, and an fine tuning of the chemical potential by doping is essential for the observation of quantized CPGE. This work performs the first ab-initio analysis for the quantized CPGE based on realistic electronic band structure and provides an effective way to solve the current problem for given materials.

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