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Prediction of two-dimensional M2As (M = Mn, Fe) with high Curie temperature and large perpendicular magnetic anisotropy
Computational Materials Science ( IF 3.3 ) Pub Date : 2021-09-04 , DOI: 10.1016/j.commatsci.2021.110838
Zheng-Hui Li 1 , Jiafu Wang 1, 2 , Jun-Hui Yuan 3
Affiliation  

Recently, with the miniaturization of electronic devices, there is an urgent need to use two-dimensional (2D) ferromagnetic materials with outstanding properties (such as high conductivity, better stability, etc.) and high Curie temperature (TC) in spintronic devices. By first-principles calculations based on density functional theory, we predict two new ferromagnetic metal monolayers M2As (M = Mn, Fe) with hight dynamic and thermal stabilities. Caculation results show that M2As monolayers possess high spin polarization ratio (27.3% for Mn2As and 52.6% for Fe2As), obvious out-of-plane magnetic anisotropy and large magnetic perpendicular anisotropy (101 μeV/Mn for Mn2As and 84 μeV/Fe for Fe2As). In addition, we found that the Mn2As monolayer exhibit high temperature ferromagnetism (TC = 450 K); while for the Fe2As monolayer, a high Curie temperature of 251 K was predicted. Moreover, we applied biaxial strain to the material to examine the changes in its magnetic properties and found that under a certain biaxial strain, Mn2As monolayer will have a ferromagnetic-antiferromagnetic phase transition, while Fe2As monolayer may exhibit a higher TC. Our findings render M2As (M = Mn, Fe) monolayers potential candidates for future spintronics and pave the way for exploring novel 2D magnetism in arsenic-based magnetic materials.



中文翻译:

预测具有高居里温度和大垂直磁各向异性的二维 M2As (M = Mn, Fe)

近年来,随着电子器件的小型化,迫切需要在自旋电子器件中使用具有优异性能(如高导电性、更好的稳定性等)和高居里温度(T C)的二维(2D)铁磁材料. 通过基于密度泛函理论的第一性原理计算,我们预测了两种具有高动态和热稳定性的新型铁磁金属单层 M 2 As (M = Mn, Fe)。计算结果表明,M 2 As 单层具有高自旋极化率(Mn 2 As为 27.3%,Fe 2 As为 52.6% )、明显的面外磁各向异性和大的磁垂直各向异性(Mn 2为 101 μeV/Mn对于 Fe 2 As,As 和 84 μeV/Fe )。此外,我们发现Mn 2 As单层表现出高温铁磁性(T C  = 450 K);而对于 Fe 2 As 单层,预测居里温度高达 251 K。此外,我们对材料施加双轴应变来检查其磁性能的变化,发现在一定的双轴应变下,Mn 2 As 单层将具有铁磁-反铁磁相变,而 Fe 2 As 单层可能表现出更高的T C . 我们的发现使 M 2由于(M = Mn,Fe)单层是未来自旋电子学的潜在候选者,并为探索砷基磁性材料中的新型二维磁性铺平了道路。

更新日期:2021-09-04
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