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
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.
(Electron density of states and band structure of crystalline solids)
Fund: 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.
Corresponding Authors:
Huan-Cheng Yang, Zhong-Yi Lu
E-mail: hcyang@ruc.edu.cn;zlu@ruc.edu.cn
Cite this article:
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 2023 Chin. Phys. B 32 037501
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