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Large‐Spin‐Gap Nodal‐Line Half‐Metal and High‐Temperature Ferromagnetic Semiconductor in Cr2X3 (X=O,S,Se) Monolayers
Advanced Electronic Materials ( IF 5.3 ) Pub Date : 2019-10-09 , DOI: 10.1002/aelm.201900490 Jian‐Yong Chen 1, 2 , Xing‐Xing Li 3 , Wen‐Zhe Zhou 1 , Jin‐Long Yang 3 , Fang‐Ping Ouyang 1, 4 , Xiang Xiong 1
Advanced Electronic Materials ( IF 5.3 ) Pub Date : 2019-10-09 , DOI: 10.1002/aelm.201900490 Jian‐Yong Chen 1, 2 , Xing‐Xing Li 3 , Wen‐Zhe Zhou 1 , Jin‐Long Yang 3 , Fang‐Ping Ouyang 1, 4 , Xiang Xiong 1
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Two‐dimensional (2D), high‐temperature, half‐metal ferromagnetic semiconductors with large spin gap and topological band structures are highly desirable for novel nanoscale spintronic applications. A family of stable 2D honeycomb‐Kagome Cr2X3 (X=O,S,Se) monolayers is proposed through first‐principles calculations. Buckled Cr2O3 is a ferromagnetic semiconductor with large out‐of‐plane magnetocrystalline anisotropy energy and a predicted Curie temperature of 332 K under moderate biaxial tensile strain. Planar Cr2S3 and Cr2Se3 are ferromagnetic half‐metals with mirror‐symmetry‐protected nodal lines for spin‐down channel and large direct gap (4.59 and 4.76 eV) for spin‐up channel. The Fermi velocities for Cr2S3 and Cr2Se3 are 2.1×105 and 1.5×105 m s−1, respectively, which is comparable with that of silicene, 5.3 × 105 m s−1. Their Berezinskii–Kosterlitz–Thouless transition temperatures are determined to be as high as 445 and 695 K. In addition, their half metallicity can be well maintained on h‐BN nanosheets and is immune to chemical perturbation and mechanical strain. Its fascinating magnetic properties and topological nodal lines render 2D Cr2X3 (X=O,S,Se) suitable for novel spintronic devices and exotic quantum applications.
中文翻译：
Cr2X3（X = O，S，Se）单层大自旋间隙节点线半金属和高温铁磁半导体
具有新型自旋间隙和拓扑能带结构的二维（2D）高温半金属铁磁半导体非常适合新型纳米级自旋电子学应用。通过第一性原理计算，提出了一个稳定的二维蜂窝状Kagome Cr 2 X 3（X = O，S，Se）单层族。屈曲的Cr 2 O 3是一种铁磁半导体，具有大的面外磁晶各向异性能，在中等双轴拉伸应变下的居里温度预计为332K。平面Cr 2 S 3和Cr 2 Se 3是向下旋转通道具有镜面对称保护结线的铁磁半金属，对向上旋转通道具有大的直接间隙（4.59和4.76 eV）。Cr 2 S 3和Cr 2 Se 3的费米速度分别为2.1×10 5和1.5×10 5 ms -1，与硅相比较，为5.3×10 5 ms -1。他们的Berezinskii–Kosterlitz–最低过渡温度被确定为高达445和695K。此外，它们的半金属性可以在h-BN纳米片上很好地保持，并且不受化学扰动和机械应变的影响。其引人入胜的磁性和拓扑结线使2D Cr 2 X 3（X = O，S，Se）适用于新型自旋电子器件和奇异的量子应用。
更新日期：2020-01-13
中文翻译：
Cr2X3（X = O，S，Se）单层大自旋间隙节点线半金属和高温铁磁半导体
具有新型自旋间隙和拓扑能带结构的二维（2D）高温半金属铁磁半导体非常适合新型纳米级自旋电子学应用。通过第一性原理计算，提出了一个稳定的二维蜂窝状Kagome Cr 2 X 3（X = O，S，Se）单层族。屈曲的Cr 2 O 3是一种铁磁半导体，具有大的面外磁晶各向异性能，在中等双轴拉伸应变下的居里温度预计为332K。平面Cr 2 S 3和Cr 2 Se 3是向下旋转通道具有镜面对称保护结线的铁磁半金属，对向上旋转通道具有大的直接间隙（4.59和4.76 eV）。Cr 2 S 3和Cr 2 Se 3的费米速度分别为2.1×10 5和1.5×10 5 ms -1，与硅相比较，为5.3×10 5 ms -1。他们的Berezinskii–Kosterlitz–最低过渡温度被确定为高达445和695K。此外，它们的半金属性可以在h-BN纳米片上很好地保持，并且不受化学扰动和机械应变的影响。其引人入胜的磁性和拓扑结线使2D Cr 2 X 3（X = O，S，Se）适用于新型自旋电子器件和奇异的量子应用。
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