Meng Weizhen, Liu Ying, Zhang Xiaoming, Dai Xuefang, Liu Guodong
School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China.
Phys Chem Chem Phys. 2020 Oct 15;22(39):22399-22407. doi: 10.1039/d0cp03686b.
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.
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。