Two-dimensional (2D) ferromagnetic materials with fascinating properties play a crucial role in the development of spintronic field. Herein, we systematically study the structural stability, electronic and magnetic properties of Mn₂Sn₂Te₆ monolayer via ab initio calculation based on the generalized gradient approximation with Hubbard U (GGA + U_eff). The corresponding results indicate that the Mn₂Sn₂Te₆ monolayer is a stable room temperature (300 K) ferromagnetic (FM) metal and possesses a considerable out-of-plane magnetic anisotropy energy (PMAE) of 1.80 meV/cell. Moreover, by the strain (−6%-6%) and carrier doping (0.5 hole-0.5 e) regulating, the room temperature ferromagnetism of Mn₂Sn₂Te₆ monolayer can be preserved well. Especially, under the 2% tensile strain, the Mn₂Sn₂Te₆ monolayer can even transform into a half-metal (Tc = 415 K) and obtain a tremendous PMAE of 26.509 meV/cell. In addition, according to the second-order perturbation theory, the large PMAE of Mn₂Sn₂Te₆ monolayer mainly originates from the coupling of $\mathrm{M}\mathrm{n}-{\mathrm{d}}_{\mathrm{x}\mathrm{z}}$, ${\mathrm{d}}_{\mathrm{y}\mathrm{z}}$ orbitals thorough ${\mathrm{L}}_{\mathrm{z}}$ in the different spin channel and the coupling of ${\mathrm{T}\mathrm{e}-\mathrm{p}}_{\mathrm{y}}$, ${\mathrm{p}}_{\mathrm{z}}$ orbitals thorough ${\mathrm{L}}_{\mathrm{x}}$ in the same spin channel. The excellent magnetic features of the Cr₂Ge₂Te₆-like Mn-based material will render it a promising 2D candidate for spintronic applications.

具有迷人特性的二维 (2D) 铁磁材料在自旋电子场的发展中起着至关重要的作用。在此，我们通过基于 Hubbard U (GGA + U _{eff ) 的广义梯度近似的}从头计算，系统地研究了 Mn ₂ Sn ₂ Te ₆单分子层的结构稳定性、电子和磁性。相应的结果表明，Mn ₂ Sn ₂ Te ₆单层是一种稳定的室温 (300 K) 铁磁 (FM) 金属，具有相当大的面外磁各向异性能量 (PMAE)，为 1.80 meV/cell。此外，通过应变（-6%-6%）和载流子掺杂（0.5空穴-0.5e）的调节，Mn ₂ Sn ₂ Te ₆单分子层的室温铁磁性可以得到很好的保持。特别是，在2%的拉伸应变下，Mn ₂ Sn ₂ Te ₆单层甚至可以转变为半金属（T c  = 415 K）并获得26.509 meV/cell的巨大PMAE。此外，根据二阶微扰理论，Mn ₂ Sn ₂ Te _6的大PMAE单分子层主要来源于$\mathrm{米}\mathrm{n}-{\mathrm{d}}_{\mathrm{X}\mathrm{z}}$,${\mathrm{d}}_{\mathrm{是}\mathrm{z}}$彻底的轨道${\mathrm{大号}}_{\mathrm{z}}$在不同的自旋通道和耦合${\mathrm{吨}\mathrm{电子}-\mathrm{p}}_{\mathrm{是}}$,${\mathrm{p}}_{\mathrm{z}}$彻底的轨道${\mathrm{大号}}_{\mathrm{X}}$在同一个自旋通道中。_{Cr 2} Ge ₂ Te ₆类锰基材料出色的磁性特性将使其成为自旋电子学应用的有前途的二维候选材料。