Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K

doi:10.1088/1674-1056/aca39f

中国物理B ›› 2023, Vol. 32 ›› Issue (3): 37501-037501.doi: 10.1088/1674-1056/aca39f

Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K

Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成)^†, and Zhong-Yi Lu(卢仲毅)^‡

Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials Micro-nano Devices, Renmin University of China, Beijing 100872, China

收稿日期:2022-09-17 修回日期:2022-11-04 接受日期:2022-11-17 出版日期:2023-02-14 发布日期:2023-02-21
通讯作者: Huan-Cheng Yang, Zhong-Yi Lu E-mail:hcyang@ruc.edu.cn;zlu@ruc.edu.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant No. 2019YFA0308603), and the National Natural Science Foundation of China (Grant No. 11934020). Computational resources were provided by the Physical Laboratory of High Performance Computing at Renmin University of China.

Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K

Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成)^†, and Zhong-Yi Lu(卢仲毅)^‡

Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials Micro-nano Devices, Renmin University of China, Beijing 100872, China

Received:2022-09-17 Revised:2022-11-04 Accepted:2022-11-17 Online:2023-02-14 Published:2023-02-21
Contact: Huan-Cheng Yang, Zhong-Yi Lu E-mail:hcyang@ruc.edu.cn;zlu@ruc.edu.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2019YFA0308603), and the National Natural Science Foundation of China (Grant No. 11934020). Computational resources were provided by the Physical Laboratory of High Performance Computing at Renmin University of China.

摘要/Abstract

摘要： By using first-principles electronic structure calculations, we propose a two-dimensional ferromagnetic semiconductor Li₂NiSe₂ with a Curie temperature above 200 K. The structure of monolayer Li₂NiSe₂ is dynamically stable, which is derived from the synthesized prototype compound Li₂NiO₂ and can be denoted as Li-decorated 1T-type NiSe₂. The Ni-Se-Ni ferromagnetic superexchange dominates the magnetic couplings between the Ni atoms, which can be understood in the frame of the Goodenough-Kanamori-Anderson (GKA) rules. Our systematic study of monolayer Li₂NiSe₂ enables its promising applications in spintronics and suggests a new choice to design two-dimensional ferromagnetic semiconductors.

关键词: two-dimensional ferromagnetic semiconductor, ferromagnetic superexchange, first-principles calculations

Abstract: By using first-principles electronic structure calculations, we propose a two-dimensional ferromagnetic semiconductor Li₂NiSe₂ with a Curie temperature above 200 K. The structure of monolayer Li₂NiSe₂ is dynamically stable, which is derived from the synthesized prototype compound Li₂NiO₂ and can be denoted as Li-decorated 1T-type NiSe₂. The Ni-Se-Ni ferromagnetic superexchange dominates the magnetic couplings between the Ni atoms, which can be understood in the frame of the Goodenough-Kanamori-Anderson (GKA) rules. Our systematic study of monolayer Li₂NiSe₂ enables its promising applications in spintronics and suggests a new choice to design two-dimensional ferromagnetic semiconductors.

Key words: two-dimensional ferromagnetic semiconductor, ferromagnetic superexchange, first-principles calculations

中图分类号: (Magnetic semiconductors)

75.50.Pp

75.70.Ak (Magnetic properties of monolayers and thin films) 71.20.-b (Electron density of states and band structure of crystalline solids)

Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K[J]. 中国物理B, 2023, 32(3): 37501-037501.

Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K[J]. Chin. Phys. B, 2023, 32(3): 37501-037501.

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Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K

Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K

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