The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators1-3, have directed fundamental research in solid-state materials. Topological quantum chemistry4 has enabled the understanding of and the search for paramagnetic topological materials5,6. Using magnetic topological indices obtained from magnetic topological quantum chemistry (MTQC)7, here we perform a high-throughput search for magnetic topological materials based on first-principles calculations. We use as our starting point the Magnetic Materials Database on the Bilbao Crystallographic Server, which contains more than 549 magnetic compounds with magnetic structures deduced from neutron-scattering experiments, and identify 130 enforced semimetals (for which the band crossings are implied by symmetry eigenvalues), and topological insulators. For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be fed into the algorithm of MTQC to determine the topology of each magnetic material. Several of these materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magnetic semimetals. We analyse topological trends in the materials under varying interactions: 60 per cent of the 130 topological materials have topologies sensitive to interactions, and the others have stable topologies under varying interactions. We provide a materials database for future experimental studies and open-source code for diagnosing topologies of magnetic materials.

中文翻译：

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磁性拓扑材料的高通量计算

固有磁性拓扑材料的发现，包括具有大异常霍尔效应的半金属和轴子绝缘体 1-3，指导了固态材料的基础研究。拓扑量子化学 4 使人们能够理解和寻找顺磁拓扑材料 5、6。使用从磁拓扑量子化学 (MTQC)7 获得的磁拓扑指数，我们在这里基于第一性原理计算对磁拓扑材料进行高通量搜索。我们使用 Bilbao Crystallographic Server 上的磁性材料数据库作为起点，其中包含超过 549 种磁性化合物，其磁性结构是从中子散射实验中推导出来的，并确定 130 种强制半金属（其带交叉由对称特征值暗示）和拓扑绝缘体。对于每种化合物，我们执行完整的电子结构计算，其中包括使用不同哈伯德势值的完整拓扑相图。使用自定义代码找到所有磁空间群中所有波段的磁共表示，我们生成数据以输入到 MTQC 算法中，以确定每种磁性材料的拓扑结构。其中一些材料显示出以前未知的拓扑相，包括对称指示的磁性半金属、三维异常霍尔绝缘体和高阶磁性半金属。我们分析了不同相互作用下材料的拓扑趋势：130 种拓扑材料中有 60% 具有对相互作用敏感的拓扑结构，其他材料在不同的相互作用下具有稳定的拓扑结构。我们为未来的实验研究提供了一个材料数据库，并提供了用于诊断磁性材料拓扑结构的开源代码。