Citation: Ke Xu, Shulai Lei, Panshuo Wang, Weiyi Wang, Yuan Feng, Junsheng Feng. Unraveling the microscopic origin of out of plane magnetic anisotropy in Ⅵ₃[J]. Chinese Chemical Letters, ;2025, 36(8): 110257. doi: 10.1016/j.cclet.2024.110257 shu

Unraveling the microscopic origin of out of plane magnetic anisotropy in Ⅵ₃

Ke Xu ^{a, b} ,
Shulai Lei ^{a, b, *,} ,
Panshuo Wang ^c ,
Weiyi Wang ^d ,
Yuan Feng ^e ,
Junsheng Feng ^{e, *,}

a.
School of Physics and Electronic Engineering, Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, China
b.
Hubei Longzhong Laboratory, Xiangyang 441053, China
c.
Key Laboratory of Material Physics, Ministry of Education, School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450001, China
d.
Department of Chemical Physics & Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China
e.
School of Physics and Material Engineering, Hefei Normal University, Hefei 230601, China

sllei@hbuas.edu.cn

fjs@hfnu.edu.cn

Received Date: 27 May 2024
Revised Date: 5 July 2024
Accepted Date: 15 July 2024
Available Online: 15 July 2024

Figures(4)

Intrinsic two-dimensional (2D) ferromagnetic (FM) semiconductors have attracted extensive attentions for their potential applications in next-generation spintronics devices. In recent years, the van der Waals material Ⅵ₃ has been experimentally found to be an intrinsic FM semiconductor. However, the electronic structure of the Ⅵ₃ is not fully understood. To reveal why the Ⅵ₃ is a ferromagnetic semiconductor with strong out-of-plane anisotropy, we systematically studied the electronic structure of the monolayer Ⅵ₃. Our results confirm that the monolayer Ⅵ₃ is a Mott insulator, and d² electrons occupy a_g and e_g^π+ orbitals. The half-metallic state is a metastable state with a total energy 0.7 eV higher than the ferromagnetic Mott insulating state. Furthermore, our study confirmed that the Ⅵ₃ exhibits the out-of-plane magnetic anisotropy, which originates from d² electrons occupying low-lying a_g and e_g^π+ orbitals. Since the orbital angular momentum of the e_g^π+ state is not completely quenched, the Ⅵ₃ has the out-of-plane anisotropy under interplay between the spin-orbit coupling and crystal field. Our study provides valuable guidance for the design of 2D magnetic materials with pronounced out-of-plane anisotropy.
- 2D ferromagnetic semiconductor,
- Electrons occupation,
- Magnetic anisotropy,
- DFT calculations,
- Crystal field,
- Symmetry analysis
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Unraveling the microscopic origin of out of plane magnetic anisotropy in Ⅵ3

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通讯作者: 陈斌, bchen63@163.com

Unraveling the microscopic origin of out of plane magnetic anisotropy in Ⅵ₃