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A generic designing rule for realizing quantum anomalous Hall phase in a transition-metal trichalcogenide family

二维过渡金属三元硫属化合物中实现量子反常霍尔效应的理论设计

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Abstract

Different from introducing ferromagnetism in three-dimensional (3D) topological insulators, empowering nontrivial band topology with 2D ferromagnetic (2DFM) materials is another way to realize quantum anomalous Hall effect (QAHE). The recently discovered 2DFM insulators provide unprecedented opportunities for realizing such an intriguing quantum phenomenon. Here, by using first-principles approaches, we design a generic rule for realizing QAHE in the transition-metal trichalcogenide family materials of Cr2A2X6 (where A = Si, Ge, Sn; X = S, Se, Te), whose design principle is based on that a 2D topologically trivial magnetic insulator can be converted into a QAH system via proper surface modification. Taking silicene-passivated Cr2Sn2Se6 as an illustration, we show that the Cuire temperature of Cr2Sn2Se6 monolayer can be enhanced up to ∼92 K after silicene passivation. Most strikingly, such a heterostructure harbors QAHE with a band gap of ∼30 meV. Further low-effective model analyses reveal that the topologically nontrivial states are attributed to the honeycomb lattice of Cr atoms. All those results demonstrate that our proposal is general, which opens a new avenue to explore high-temperature QAHE.

摘要

区别于在三维拓扑绝缘体引入磁性的设计思路, 在二维铁磁材料中引入拓扑特性是实现量子反常霍尔效应(QAHE)的一种新途径. 最近实验成功制备的二维铁磁绝缘体为实现该效应提供了新的契机. 本文基于密度泛函理论的第一性原理计算, 设计了一个在过渡金属三元硫属化合物Cr2A2X6(其中A = Si, Ge, Sn; X = S, Se, Te)中实现QAHE的普适规则. 该设计原则是, 通过适当的表面修饰可将二维非拓扑的磁性绝缘体转变为量子反常霍尔体系. 以硅烯修饰的Cr2Sn2Se6 (Si/Cr2Sn2Se6)为例, 计算发现Cr2Sn2Se6单层的居里温度可提高至92 K. 具体的电子能带和拓扑性质计算发现, Si/Cr2Sn2Se6异质结存在约30 meV的拓扑非平庸带隙, 即该体系中可以实现QAHE. 进一步的低能有效模型分析表明, Si/Cr2Sn2Se6的拓扑特性是由Cr2A2X6六角晶格中的Cr原子贡献的. 此外, 还发现其他Cr2A2X6通过表面修饰也可以实现QAHE. 以上研究结果证实了本文方案的普适性, 其为实现高温QAHE提供了新的理论指导.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (12274276, 12174237, and 51871137) and the National Key R&D Program of China (2017YFB0405703).

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Authors and Affiliations

  1. College of Chemistry and Materials Science, Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, Research Institute of Materials Science, Shanxi Normal University, Taiyuan, 030006, China

    Wenjia Yang  (杨文佳), Yaling Zhang  (张亚玲), Huisheng Zhang  (张会生) & Xiaohong Xu  (许小红)

  2. College of Physics and Electronic Information, Shanxi Normal University, Taiyuan, 030006, China

    Jingjing Zhang  (张晶晶) & Huisheng Zhang  (张会生)

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  1. Wenjia Yang  (杨文佳)
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  2. Yaling Zhang  (张亚玲)
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  3. Jingjing Zhang  (张晶晶)
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  4. Huisheng Zhang  (张会生)
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  5. Xiaohong Xu  (许小红)
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Contributions

Author contributions Zhang H and Xu X conceived the central ideas. Yang W carried out the calculations with substantial help from Zhang Y and Zhang J. Yang W, Zhang H, and Xu X wrote the manuscript. All authors discussed the results and commented on the manuscript.

Corresponding authors

Correspondence to Huisheng Zhang  (张会生) or Xiaohong Xu  (许小红).

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Conflict of interest The authors declare that they have no conflict of interest.

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Supplementary information Supporting data are available in the online version of the paper.

Wenjia Yang obtained her MS degree from Shanxi Normal University in 2021. After that, she continued her education as a PhD candidate under the supervision of Prof. Xiaohong Xu at Shanxi Normal University. Her research focuses on topological states in low-dimensional magnetic materials based on first-principles calculations.

Huisheng Zhang received his PhD degree from Fudan University in 2016. He is currently an associate professor at Shanxi Normal University. His research mainly focuses on the electrical, magnetic, and topological properties of low-dimensional nanomaterials and heterostructures.

Xiaohong Xu received her PhD degree in materials science and engineering from Xi’an Jiaotong University, China in 2001. From 2001–2006, she worked at Huazhong University of Science and Technology, China, the University of Sheffield, UK, and Tohoku University, Japan as a postdoc or research fellow. Her research interest includes oxide semiconductor spintronics, magnetic recording media and interface physics of heterostructures.

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Yang, W., Zhang, Y., Zhang, J. et al. A generic designing rule for realizing quantum anomalous Hall phase in a transition-metal trichalcogenide family. Sci. China Mater. 66, 1165–1171 (2023). https://doi.org/10.1007/s40843-022-2248-2

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