High-throughput discovery of topological materials using spin-orbit spillage

We present the results of a high-throughput, first principles search for topological materials based on identifying materials with band inversion induced by spin-orbit coupling. Out of the currently available 30000 materials in our database, we investigate more than 4835 non-magnetic materials having heavy atoms and low bandgaps. We compute the spillage between the spin-orbit and non-spin-orbit wave functions, resulting in more than 1868 high-spillage candidate materials. We demonstrate that in addition to Z₂ topological insulators, this screening method successfully identifies many semimetals and topological crystalline insulators. Our approach is applicable to the investigation of disordered or distorted as well as magnetic materials, because it is not based on symmetry considerations. After our first screening step, we use Wannier-interpolation to calculate the topological invariants and to search for band crossings. We discuss some individual example materials, as well as trends throughout our dataset, available at the JARVIS-DFT website: https://jarvis.nist.gov/.

本研究报道了基于自旋轨道耦合诱导能带反转的拓扑材料高通量第一性原理筛选结果。在当前数据库收录的30000余种现有材料中，我们针对其中超过4835种含重原子且低带隙的非磁性材料开展了研究。我们计算了自旋轨道与非自旋轨道波函数间的波函数泄露量，最终得到1868余种高泄露候选拓扑材料。研究表明，除Z₂拓扑绝缘体（Z₂ topological insulators）外，该筛选方法还可有效识别多种半金属与拓扑晶体绝缘体。由于本方法不依赖对称性分析，因此可用于无序、畸变乃至磁性材料的拓扑性质研究。在首轮筛选完成后，我们采用瓦尼尔插值（Wannier-interpolation）方法计算拓扑不变量并搜寻能带交叉点。我们还讨论了若干典型案例材料以及数据集整体的演化规律，相关数据集可通过JARVIS-DFT网站获取：https://jarvis.nist.gov/