Data_Sheet_1_Hexagonal Zr3X (X = Al, Ga, In) Metals: High Dynamic Stability, Nodal Loop, and Perfect Nodal Surface States.doc

In recent years, topological semimetals/metals, including nodal point, nodal line, and nodal surface semimetals/metals, have been studied extensively because of their potential applications in spintronics and quantum computers. In this study, we predict a family of materials, Zr3X (X = Al, Ga, In), hosting the nodal loop and nodal surface states in the absence of spin–orbit coupling. Remarkably, the energy variation of the nodal loop and nodal surface states in Zr3X are very small, and these topological signatures lie very close to the Fermi level. When the effect of spin–orbit coupling is considered, the nodal loop and nodal surface states exhibit small energy gaps (<25 and 35 meV, respectively) that are suitable observables that reflect the spin-orbit coupling response of these topological signatures and can be detected in experiments. Moreover, these compounds are dynamically stable, and they consequently form potential material platforms to study nodal loop and nodal surface semimetals.

近年来，包括节点点型（nodal point）、节线型（nodal line）与节面型（nodal surface）拓扑半金属/拓扑金属在内的拓扑电子材料体系，因在自旋电子学（spintronics）与量子计算机领域具备潜在应用价值而得到广泛研究。本研究预言了一类Zr₃X（X = Al, Ga, In）材料家族：在未考虑自旋轨道耦合（spin–orbit coupling）的条件下，该家族材料可同时承载节环（nodal loop）与节面拓扑态。值得注意的是，Zr₃X体系中节环与节面拓扑态的能量变化幅度极小，且此类拓扑特征紧邻费米能级（Fermi level）分布。当引入自旋轨道耦合效应后，节环与节面拓扑态将显现出分别小于25 meV与35 meV的能隙，此类能隙既可用作反映上述拓扑特征自旋轨道耦合响应的可观测量，也可通过实验手段进行探测。此外，该类化合物具备动力学稳定性，因此可作为研究节环与节面半金属的理想材料平台。