中国物理B ›› 2021, Vol. 30 ›› Issue (10): 107305-107305.doi: 10.1088/1674-1056/ac0906

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Electronic and magnetic properties of single-layer and double-layer VX2 (X=Cl, Br) under biaxial stress

Xing Li(李兴), Yanfeng Ge(盖彦峰), Jun Li(李军), Wenhui Wan(万文辉), and Yong Liu(刘永)   

  1. State Key Laboratory of Metastable Materials Science and Technology&Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China
  • 收稿日期:2021-04-02 修回日期:2021-05-31 接受日期:2021-06-08 发布日期:2021-09-30
  • 通讯作者: Yong Liu E-mail:yongliu@ysu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11904312 and 11904313), the Project of Hebei Educational Department, China (Grant Nos. ZD2018015 and QN2018012), and the Natural Science Foundation of Hebei Province, China (Grant No. A2019203507).

Electronic and magnetic properties of single-layer and double-layer VX2 (X=Cl, Br) under biaxial stress

Xing Li(李兴), Yanfeng Ge(盖彦峰), Jun Li(李军), Wenhui Wan(万文辉), and Yong Liu(刘永)   

  1. State Key Laboratory of Metastable Materials Science and Technology&Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China
  • Received:2021-04-02 Revised:2021-05-31 Accepted:2021-06-08 Published:2021-09-30
  • Contact: Yong Liu E-mail:yongliu@ysu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11904312 and 11904313), the Project of Hebei Educational Department, China (Grant Nos. ZD2018015 and QN2018012), and the Natural Science Foundation of Hebei Province, China (Grant No. A2019203507).

摘要: First-principles calculations and Monte Carlo simulations reveal that single-layer and double-layer VX2 (X=Cl, Br) can be tuned from antiferromagnetic (AFM) semiconductors to ferromagnetic (FM) state when biaxial tensile stress is applied. Their ground states are all T phase. The biaxial tensile stress at the phase transition point of the double-layer VX2 is larger than that of the single-layer VX2. The direct band gaps can be also manipulated by biaxial tensile stress as they increases with increasing tensile stress to a critical point and then decreases. The Néel temperature (TN) of double-layer VX2 are higher than that of single-layer. As the stress increases, the TN of all materials tend to increase. The magnetic moment increases with the increase of biaxial tensile stress, and which become insensitive to stress after the phase transition points. Our research provides a method to control the electronic and magnetic properties of VX2 by stress, and the single-layer and double-layer VX2 may have potential applications in nano spintronic devices.

关键词: first-principles, biaxial tensile stress, phase transition, magnetic properties

Abstract: First-principles calculations and Monte Carlo simulations reveal that single-layer and double-layer VX2 (X=Cl, Br) can be tuned from antiferromagnetic (AFM) semiconductors to ferromagnetic (FM) state when biaxial tensile stress is applied. Their ground states are all T phase. The biaxial tensile stress at the phase transition point of the double-layer VX2 is larger than that of the single-layer VX2. The direct band gaps can be also manipulated by biaxial tensile stress as they increases with increasing tensile stress to a critical point and then decreases. The Néel temperature (TN) of double-layer VX2 are higher than that of single-layer. As the stress increases, the TN of all materials tend to increase. The magnetic moment increases with the increase of biaxial tensile stress, and which become insensitive to stress after the phase transition points. Our research provides a method to control the electronic and magnetic properties of VX2 by stress, and the single-layer and double-layer VX2 may have potential applications in nano spintronic devices.

Key words: first-principles, biaxial tensile stress, phase transition, magnetic properties

中图分类号:  (Electronic structure of nanoscale materials and related systems)

  • 73.22.-f
31.15.A- (Ab initio calculations) 64.60.-i (General studies of phase transitions)