论文标题

CU2SNS3和CU2SNSE3中的拓扑状态和拓扑相变

Topological states and topological phase transition in Cu2SnS3 and Cu2SnSe3

论文作者

Zhou, Liqin, Qian, Yuting, Yue, Changming, Fang, Zhong, Zhang, Wei, Fang, Chen, Weng, Hongming

论文摘要

基于局部密度近似和模型分析中的第一原理计算,我们建议ISO结构化合物CU2SNS3和CU2SNSE3都是最简单的淋巴结线半学分,当Spin-Orbit Coupling(SOC)被忽略时,其晶体动量空间中只有一个淋巴结线。 SOC驱动器的包括Cu2SNS3仅具有两对Weyl节点的Weyl半度(WSM)状态,这是WSM带有时间反向对称性所需的最小数量。相比之下,SOC将CU2SNSE3带到强拓扑绝缘子(TI)状态。由于存在拓扑相变(TPT),因此可以很好地理解这种差异。在其中,Weyl节点是由可调的SOC驱动的,并在镜面上歼灭,导致Ti。通过计算CU2SNS3-XSEX在虚拟晶体近似中的CU2SNS3-XSEX和有效的k $ \ cdot $ p模型分析,证明了该TPT,以及镜面数量的镜面数量的变化和受时间反转对称的Z2指数的变化。尽管我们的第一原理计算在两种化合物中都高估了拓扑状态,但我们认为,控制TPT和Weyl节点的演变的理论证明将刺激进一步的努力探索它们。

Based on the first-principles calculations within local density approximation and model analysis, we propose that the iso-structural compounds Cu2SnS3 and Cu2SnSe3 are both the simplest nodal line semimetals with only one nodal line in their crystal momentum space when spin-orbit coupling (SOC) is ignored. The including of SOC drives Cu2SnS3 into a Weyl semimetal (WSM) state with only two pairs of Weyl nodes, the minimum number required for WSM with time reversal symmetry. In contrast, SOC leads Cu2SnSe3 to strong topological insulator (TI) state. This difference can be well understood as there is a topological phase transition (TPT). In it, the Weyl nodes are driven by tunable SOC and annihilate in a mirror plane, resulting in a TI. This TPT, together with the evolution of Weyl nodes, the changing of mirror Chern numbers of mirror plane and the Z2 indices protected by time-reversal symmetry has been demonstrated by the calculation of Cu2SnS3-xSex within virtual crystal approximation and an effective k $\cdot$ p model analysis. Though our first-principles calculations have overestimated the topological states in both compounds, we believe that the theoretical demonstration of controlling TPT and evolution of Weyl nodes will stimulate further efforts in exploring them.

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