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Intrinsic Magnetic Topological Insulator State Induced by the Jahn–Teller Effect
The Journal of Physical Chemistry Letters ( IF 5.7 ) Pub Date : 2021-09-13 , DOI: 10.1021/acs.jpclett.1c02396
E K Petrov 1, 2 , A Ernst 3, 4 , T V Menshchikova 1 , E V Chulkov 2, 5, 6
Affiliation  

The Jahn–Teller effect is a geometrical distortion which lowers the system symmetry and lifts orbital degeneracy in molecules and solids. It affects a wide range of properties, including magnetic and band structures. In this work we propose a family of Cr-containing intrinsic magnetic topological insulator materials which are subjected to a pseudo-Jahn–Teller effect—CrBi2Se4, CrBi2Te2Se2, and CrBi2Te4. Using first-principles calculations we study their properties and investigate the impact of Jahn–Teller distortions on the electronic and magnetic properties. We show that these distortions can significantly affect magnetic anisotropy energy and band structure. Without the distortions accounted for, all three of the compounds exhibit a semimetallic band structure. The distortions open a band gap, which in the cases of CrBi2Te2Se2 and CrBi2Te4 is inverted. We also investigate the CrBi2Te2Se2 and CrBi2Te4 surface band structure and demonstrate that the surface states have a topological origin.

中文翻译:

由 Jahn-Teller 效应引起的本征磁拓扑绝缘体状态

Jahn-Teller 效应是一种几何畸变,它降低了系统的对称性并提升了分子和固体的轨道简并性。它影响范围广泛的特性,包括磁性和能带结构。在这项工作中,我们提出了一系列受赝Jahn-Teller效应影响的含Cr本征磁性拓扑绝缘体材料——CrBi 2 Se 4、CrBi 2 Te 2 Se 2和CrBi 2 Te 4. 我们使用第一性原理计算研究了它们的特性,并研究了 Jahn-Teller 失真对电子和磁特性的影响。我们表明这些畸变会显着影响磁各向异性能量和能带结构。在不考虑扭曲的情况下,所有三种化合物都表现出半金属能带结构。畸变打开带隙,在CrBi 2 Te 2 Se 2和CrBi 2 Te 4的情况下,带隙是倒置的。我们还研究了 CrBi 2 Te 2 Se 2和 CrBi 2 Te 4 表面能带结构并证明表面态具有拓扑起源。
更新日期:2021-09-23
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