Prediction of LiCrTe2 monolayer as a half-metallic ferromagnet with a high Curie temperature

doi:10.1088/1674-1056/acbe2e

中国物理B ›› 2023, Vol. 32 ›› Issue (5): 57505-057505.doi: 10.1088/1674-1056/acbe2e

Prediction of LiCrTe₂ monolayer as a half-metallic ferromagnet with a high Curie temperature

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:2022-12-07 修回日期:2023-02-04 接受日期:2023-02-23 出版日期:2023-04-21 发布日期:2023-04-21
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 R&D 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.

Prediction of LiCrTe₂ monolayer as a half-metallic ferromagnet with a high Curie temperature

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:2022-12-07 Revised:2023-02-04 Accepted:2023-02-23 Online:2023-04-21 Published:2023-04-21
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 R&D 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 predict a new two-dimensional half-metallic ferromagnet (2DHMF) with distorted square structure, i.e., the LiCrTe₂ monolayer. The results show that the LiCrTe₂ monolayer is dynamically, thermally, and mechanically stable, and takes a large in-plane magnetic anisotropy, a wide spin gap, a large magnetization, and a very high Curie temperature. Under a biaxial strain ranging from -5% to +5%, the ferromagnetism, half-metallicity, and high Curie temperature are maintained well. Both tensile and compressive strains can significantly increase the magnitude of the magnetocrystalline anisotropy energy (MAE) and a transition from in-plane easy-x(y)-axis to out-of-plane easy-z-axis occurs when the compressive strain exceeds 1%. Our systematic study of the LiCrTe₂ monolayer enables its promising applications in spintronics.

关键词: two-dimensional half-metallic ferromagnet, electronic structures, first-principles calculations

Abstract: By using first-principles electronic structure calculations, we predict a new two-dimensional half-metallic ferromagnet (2DHMF) with distorted square structure, i.e., the LiCrTe₂ monolayer. The results show that the LiCrTe₂ monolayer is dynamically, thermally, and mechanically stable, and takes a large in-plane magnetic anisotropy, a wide spin gap, a large magnetization, and a very high Curie temperature. Under a biaxial strain ranging from -5% to +5%, the ferromagnetism, half-metallicity, and high Curie temperature are maintained well. Both tensile and compressive strains can significantly increase the magnitude of the magnetocrystalline anisotropy energy (MAE) and a transition from in-plane easy-x(y)-axis to out-of-plane easy-z-axis occurs when the compressive strain exceeds 1%. Our systematic study of the LiCrTe₂ monolayer enables its promising applications in spintronics.

Key words: two-dimensional half-metallic ferromagnet, electronic structures, first-principles calculations

中图分类号: (Magnetic properties of monolayers and thin films)

75.70.Ak

73.22.-f (Electronic structure of nanoscale materials and related systems)

Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Prediction of LiCrTe₂ monolayer as a half-metallic ferromagnet with a high Curie temperature[J]. 中国物理B, 2023, 32(5): 57505-057505.

Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Prediction of LiCrTe₂ monolayer as a half-metallic ferromagnet with a high Curie temperature[J]. Chin. Phys. B, 2023, 32(5): 57505-057505.

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Prediction of LiCrTe₂ monolayer as a half-metallic ferromagnet with a high Curie temperature

Prediction of LiCrTe₂ monolayer as a half-metallic ferromagnet with a high Curie temperature

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