化学计量材料中共线磁结构目录
Catalogue of Collinear Magnetic Structures in Stoichiometric Materials
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中文总结 AI 辅助
本文通过自旋空间群穷举枚举化学计量材料中的共线磁结构，构建含365,639种结构的数据库，并利用第一性原理计算及拓扑分类发现数千种新磁性拓扑材料。
中文摘要 AI 辅助
磁性材料一直是探索新型量子涌现现象和推动信息技术发展的肥沃平台。可靠地确定其磁结构（MSs）对于理解其涌现量子性质至关重要，通常依赖于中子散射等实验。在此，我们注意到MAGNDATA（一个实验确定磁结构的数据库）中约一半的磁结构是共线的，因此采用自旋空间群（SSGs）来预设给定非磁性晶体结构的候选磁结构从一开始即为共线。另一方面，MAGNDATA中超过80%的共线磁体受非磁性群的最大子群（即共线SSGs）约束，我们随后通过230个非磁性空间群的最大共线SSG子群枚举了在Wyckoff位置形成的所有共线磁结构。通过这种穷举枚举，我们对无机晶体结构数据库中72,075个非磁性化学计量结构的所有对称允许的共线磁结构进行分类，获得365,639个共线磁结构。然后，我们利用第一性原理计算确定了21,315个选定材料中7,824个共线磁体的基态SSG对称性。这些磁体随后结合SSGs和磁性空间群进行全面的拓扑分类，输出数千种新的磁性拓扑材料。MAGNDATA中实验确定的磁结构仅代表我们共线磁体计算数据库的冰山一角，预计将指导实验人员的磁结构表征以及进一步的自旋电子学应用研究。
英文摘要
Magnetic materials persistently serve as a fertile platform for exploring novel quantum emergent phenom ena and advancing information technologies. Reliably determining their magnetic structures (MSs), which is essential for understanding their emergent quantum properties, usually depends on experiments such as neutron scattering. Here, noting that around half of the MSs in MAGNDATA (a database of experimentally determined MSs) are collinear, we adopt the spin space groups (SSGs) to preset the candidate MSs for a given nonmagnetic crystal structure to be collinear from the outset. On the other hand, more than 80% of the collinear magnets in MAGNDATA are subject to maximal subgroups of nonmagnetic groups which are collinear SSGs, and we then enumerate all collinear MSs formed at Wyckoff positions by the maximal collinear SSG subgroups of the 230 nonmagnetic space groups. With such exhaustive enumeration, we categorize all symmetry-allowed collinear MSs for the 72,075 nonmagnetic stoichiometric structures in Inorganic Crystal Structure Database, obtaining 365,639 collinear MSs. We then determine the ground-state SSG symmetries of 7,824 collinear magnets among the 21,315 selected materials using first-principles calculations. These magnets then undergo a comprehensive topological classification combining SSGs and magnetic space groups, outputting thousands of new magnetic topological materials. The experimentally determined MSs in MAGNDATA represent the tip of the iceberg in our computational database of collinear magnets, expected to guide MS characterization by experimentalists and further investigation towards spintronics applications.
