反铁磁性
凝聚态物理
铁磁性
硫系化合物
材料科学
单层
自旋电子学
过渡金属
基态
化学
纳米技术
物理
原子物理学
生物化学
催化作用
冶金
作者
Jujian Liao,Yao-zhuang Nie,Xi-guang Wang,Qinglin Xia,Rui Xiong,Guang‐hua Guo
标识
DOI:10.1016/j.apsusc.2022.152821
摘要
We predict by first-principles calculations a new kind of binary metal-rich chalcogenide monolayers M2X (M = Ti, Zr, Hf and X = S, Se, Te), anti-structure of transition metal dichalcogenides, and study their stability, electronic structures and magnetic properties. This system is an intrinsic two-dimensional antiferromagnetic semiconductor. The magnetic ground state can be expressed as ferromagnetic ordering in a M atomic layer with antiferromagnetic coupling between two M atomic layers. The intralayer ferromagnetic ordering originates from the intralayer ferromagnetic d-px / py-d super-exchange interaction and the interlayer antiferromagnetism comes from the interlayer d-pz-d antiferromagnetic coupling through chalcogenide elements. The monolayers have large perpendicular magnetic anisotropic energy and can be up to 2000 μeV/cell for Hf2X. The anisotropy energy decreases by one order of magnitude when the metal atom M changes from Hf to Ti. In addition, the calculated Néel temperature can reach or even exceed the room temperature. Our findings suggest that the M2X may have potential application in the fields of spintronics, and will promote further theoretical and experimental study of the compounds with the anti-structure of transition metal dichalcogenides.
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