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PdX(X = S,Se)化合物中的非对称对称保护沙漏型外尔点、混合外尔点、节面和狄拉克节线。

A nonsymmorphic-symmetry-protected hourglass Weyl node, hybrid Weyl node, nodal surface, and Dirac nodal line in PdX (X = S, Se) compounds.

作者信息

Meng Weizhen, Liu Ying, Zhang Xiaoming, Dai Xuefang, Liu Guodong

机构信息

School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China.

出版信息

Phys Chem Chem Phys. 2020 Oct 15;22(39):22399-22407. doi: 10.1039/d0cp03686b.

Abstract

Nonsymmorphic symmetry has been proved to protect band crossings in topological semimetals/metals. In this work, based on the symmetry analysis and first-principles calculations, we reveal rich topological phases in compounds Pd4X (X = S, Se), which are protected by nonsymmorphic symmetry. In the absence of spin-orbit coupling (SOC), it shows the coexistence of the type-I Weyl point and type-II Weyl point. Here, due to the screw rotation, the type-I Weyl point takes an hourglass form. However, this hourglass Weyl point can be gapped in the presence of SOC. Furthermore, a combination of nonsymmorphic twofold screw-rotational symmetry and time-reversal symmetry protects a nodal surface. Particularly, this nodal surface is robust against SOC. In addition, a combination of the glide mirror and time-reversal symmetry contributes a nodal line of double degeneracy. In the presence of SOC, there emerges hybridization of type-I and type-II Weyl points. Meanwhile, there also appears a Dirac nodal line-a fourfold degenerate nodal line under SOC, which is protected by nonsymmorphic symmetries. Our works suggest realistic materials to study Weyl nodes of type-I and type-II, and their hybridization, as well as symmetry-protected nodal surfaces and Dirac nodal lines.

摘要

非对称对称已被证明可保护拓扑半金属/金属中的能带交叉。在这项工作中,基于对称性分析和第一性原理计算,我们揭示了化合物Pd4X(X = S,Se)中丰富的拓扑相,这些相由非对称对称保护。在没有自旋轨道耦合(SOC)的情况下,它显示出I型外尔点和II型外尔点的共存。在此,由于螺旋旋转,I型外尔点呈沙漏形式。然而,这种沙漏型外尔点在存在SOC时会被带隙化。此外,非对称二重螺旋旋转对称和时间反演对称的组合保护了一个节面。特别地,这个节面对SOC具有鲁棒性。此外,滑移镜面和时间反演对称的组合产生了一个双重简并的节线。在存在SOC的情况下,I型和II型外尔点会出现杂化。同时,还出现了一条狄拉克节线——在SOC下的四重简并节线,它由非对称对称保护。我们的工作为研究I型和II型外尔节点及其杂化,以及对称保护的节面和狄拉克节线提供了实际材料。

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