npj: 综述—磁性拓扑半金属材料计算

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磁性拓扑半金属是一种破坏时间反演对称性，在费米能级附近具有孤立简并点或简并线的新型拓扑量子材料。在其表面具有自旋极化的费米弧或鼓膜态等拓扑稳定的边界态。因其独特的输运特性以及在自旋电子器件中的应用前景，磁性拓扑半金属的材料预测与合成是近年来广受关注的热点问题。

来自华中科技大学的徐刚研究组长期从事磁性拓扑半金属的理论和计算研究。在本篇综述文章中，他们从磁性空间群与第一性原理计算的角度，纵览了磁性拓扑半金属包括外尔半金属、狄拉克半金属和节点线半金属材料预测的最新进展。首先回顾了早期预言的磁性外尔半金属如烧绿石铱氧化物和HgCr₂Se₄，以及最近提出的Heusler化合物，Kagome层状材料，蜂巢格子GdSI等。其次讨论了受第三类磁空间群保护的CuMnAs和受第四类磁空间群保护的EuCd₂As₂两种磁性狄拉克半金属。之后介绍了在自旋轨道耦合作用下依然稳定的磁性节点线半金属Fe₃GeTe₂和LaCl（LaBr）。最后展望了磁性拓扑半金属未来的发展和研究方向。

该文近期发表于npj Computational Materials 5: 96 (2019)，英文标题与摘要如下，点击左下角“阅读原文”可以自由获取论文PDF。

The study of magnetic topological semimetals by first principles calculations

Jinyu Zou, Zhuoran He & Gang Xu 

Magnetic topological semimetals (TSMs) are topological quantum materials with broken time-reversal symmetry (TRS) and isolated nodal points or lines near the Fermi level. Their topological properties would typically reveal from the bulk-edge correspondence principle as nontrivial surface states such as Fermi arcs or drumhead states, etc. Depending on the degeneracies and distribution of the nodes in the crystal momentum space, TSMs are usually classified into Weyl semimetals (WSMs), Dirac semimetals (DSMs), nodal-line semimetals (NLSMs), triple-point semimetals (TPSMs), etc. In this review article, we present the recent advances of magnetic TSMs from a computational perspective. We first review the early predicted magnetic WSMs such as pyrochlore iridates and HgCr₂Se₄, as well as the recently proposed Heusler, Kagome layers, and honeycomb lattice WSMs. Then we discuss the recent developments of magnetic DSMs, especially CuMnAs in Type-III and EuCd₂As₂ in Type-IV magnetic space groups (MSGs). Then we introduce some magnetic NLSMs that are robust against spin–orbit coupling (SOC), namely Fe₃GeTe₂ and LaCl (LaBr). Finally, we discuss the prospects of magnetic TSMs and the interesting directions for future research.

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