Ta2M3Te5 (M=Pd,Ni)中的量子自旋霍尔效应

Zhaopeng Guo, D. Yan, Haohao Sheng, S. Nie, Youguo Shi, Zhijun Wang
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引用次数: 7

摘要

量子自旋霍尔效应(QSH)在自旋电子学和量子计算中具有广阔的应用前景,引起了理论和实验研究者的广泛研究兴趣。本文根据第一性原理计算,预测了单层Ta$_2$Pd$_3$Te$_5$可以成为QSH绝缘子。层状范德瓦尔斯化合物Ta$_2$Pd$_3$Te$_5$的层间结合能为19.6 meV/A$^2$;因此,它的单层/薄膜结构可以很容易地获得剥离。费米能级附近的能带反转(E_F$)是一种固有特征,发生在Ta-$5d$和Pd-$4d$轨道之间,没有自旋轨道耦合(SOC)。SOC效应打开了一个全局缺口,使系统成为QSH绝缘体。具有$d$-$d$带反转特征的单分子层Ta$_2$Pd$_3$Te$_5$的非平凡拓扑具有时间反转拓扑不变量$\mathbb Z_2=1$的特征,该拓扑不变量由一维(1D) Wilson环方法计算,并在第一性原理计算中实现。利用曲面格林函数法得到了螺旋边缘模态。我们的计算表明,在Ta$_2M_3$Te$_5$ ($M=$ Pd, Ni)中QSH态可以通过外部应变来调节。这些单层和薄膜为实现QSH效应以及相关器件提供了可行的平台。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Quantum spin Hall effect in Ta2M3Te5 (M=Pd,Ni)
Quantum spin Hall (QSH) effect with great promise for the potential application in spintronics and quantum computing has attracted extensive research interest from both theoretical and experimental researchers. Here, we predict monolayer Ta$_2$Pd$_3$Te$_5$ can be a QSH insulator based on first-principles calculations. The interlayer binding energy in the layered van der Waals compound Ta$_2$Pd$_3$Te$_5$ is 19.6 meV/A$^2$; thus, its monolayer/thin-film structures could be readily obtained by exfoliation. The band inversion near the Fermi level ($E_F$) is an intrinsic characteristic, which happens between Ta-$5d$ and Pd-$4d$ orbitals without spin-orbit coupling (SOC). The SOC effect opens a global gap and makes the system a QSH insulator. With the $d$-$d$ band-inverted feature, the nontrivial topology in monolayer Ta$_2$Pd$_3$Te$_5$ is characterized by the time-reversal topological invariant $\mathbb Z_2=1$, which is computed by the one-dimensional (1D) Wilson loop method as implemented in our first-principles calculations. The helical edge modes are also obtained using surface Green's function method. Our calculations show that the QSH state in Ta$_2M_3$Te$_5$ ($M=$ Pd, Ni) can be tuned by external strain. These monolayers and thin films provide feasible platforms for realizing QSH effect as well as related devices.
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