华东师范大学学报(自然科学版) ›› 2024, Vol. 2024 ›› Issue (3): 45-53.doi: 10.3969/j.issn.1000-5641.2024.03.005

• 第一性原理计算 • 上一篇    下一篇

二维过渡金属硫族化物MX2-MX-MX2 (M = V, Cr, Mn, Fe; X = S, Se, Te)的计算研究

丁文杰1, 谢文辉1,2,*()   

  1. 1. 华东师范大学 物理与电子科学学院, 上海 200241
    2. 华东师范大学 物理与电子科学学院 纳光电集成与先进装备教育部工程研究中心, 上海 200062
  • 收稿日期:2023-01-04 出版日期:2024-05-25 发布日期:2024-05-25
  • 通讯作者: 谢文辉 E-mail:whxie@phy.ecnu.edu.cn

Research on calculation of two-dimensional transition metal chalcogenides compounds MX2-MX-MX2 (M = V, Cr, Mn, and Fe; X = S, Se, and Te)

Wenjie DING1, Wenhui XIE1,2,*()   

  1. 1. School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China
    2. Engineering Research Center of Nano-Optoelectronic Integration and Advanced Equipment, Ministry of Education, School of Physics and Electronic Science, East China Normal University, Shanghai 200062, China
  • Received:2023-01-04 Online:2024-05-25 Published:2024-05-25
  • Contact: Wenhui XIE E-mail:whxie@phy.ecnu.edu.cn

摘要:

采用基于密度泛函理论(density functional theory, DFT)的第一性原理计算, 研究了二维过渡金属硫族化合物MX2-MX-MX2 (M = V, Cr, Mn, Fe; X = S, Se, Te)材料的晶体结构、稳定性、电子结构和磁性质, 并对这些材料的磁耦合机制进行了分析. 计算结果表明, 这些化合物的形成能均为负值, 说明这些化合物有可能被实验合成. 其中, MnS2-MnS-MnS2和MnSe2-MnSe-MnSe2呈现出铁磁半金属性质, 而CrS2-CrS-CrS2在外加应力下能够转变成铁磁半金属.

关键词: 第一性原理计算, 二维材料, 铁磁半金属

Abstract:

The crystal structure, stability, electronic structure, and magnetism of two-dimensional transition metal chalcogenides compounds, MX2-MX-MX2 (M = V, Cr, Mn, and Fe; X = S, Se, and Te), were systematically investigated using first-principles calculations based on the density functional theory (DFT). Furthermore, the magnetic coupling mechanisms of these materials were analyzed. The results show that the formation energies of these compounds are negative, indicating that the compounds can be fabricated experimentally. MnS2-MnS-MnS2 and MnSe2-MnSe-MnSe2 exhibit ferromagnetic half-metal properties, whereas CrS2-CrS-CrS2 transforms into a ferromagnetic half-metal under applied stress.

Key words: first-principles calculation, two-dimensional materials, ferromagnetic half-metal

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