TopoMat: a database of high-throughput first-principles calculations of topological materials

We present a database of topological materials predicted from high-throughput first-principles calculations. The database contains electronic band structures and topological indices of 13628 materials calculated on experimental crystal structures taken from the Inorganic Crystal Structure Database (ICSD) and the Crystallography Open Database (COD). The calculations have been performed on non-magnetic phases taking into account the spin-orbit interactions using the Quantum ESPRESSO package. The Fu-Kane method and the Wannier charge center method implemented in the Z2pack code have been utilized to calculate the Z2 topological numbers of centrosymmetric and non-centrosymmetric materials, respectively. Over 4000 topologically non-trivial materials have been identified.

本研究构建了一套基于高通量第一性原理计算预测得到的拓扑材料数据库。该数据库涵盖13628种材料的电子能带结构与拓扑指数，相关计算基于无机晶体结构数据库（Inorganic Crystal Structure Database, ICSD）与晶体学开放数据库（Crystallography Open Database, COD）中的实验晶体结构开展。本次计算针对非磁性相进行，同时考虑自旋轨道相互作用，所用计算软件包为Quantum ESPRESSO。研究采用Z2pack代码中实现的Fu-Kane方法与Wannier电荷中心方法，分别计算中心对称材料与非中心对称材料的Z2拓扑数。目前已从中识别出超过4000种拓扑非平庸材料。