Wang Bing, Wu Yaxuan, Bai Yihang, Shi Puyuan, Zhang Guangbiao, Zhang Yungeng, Liu Chang
Joint Center for Theoretical Physics, School of Physics and Electronics, Henan University, Kaifeng 475004, People's Republic of China.
Nanoscale. 2023 Aug 17;15(32):13402-13410. doi: 10.1039/d3nr02518g.
Magnetic anisotropy plays a vital role in stabilizing the long-range magnetic order of two-dimensional ferromagnetic systems. In this work, using the first-principles method, we systematically explored the triaxial magnetic anisotropic properties of a ferromagnetic semiconductor CrSBr monolayer, which is recently exfoliated from its bulk. Further analysis shows that the triaxial magnetic anisotropic properties originate from the coexistence of the magnetic dipole-dipole interaction (shape anisotropy) and the spin-orbit coupling interaction (magnetocrystalline anisotropy). Interestingly, the shape anisotropy, which has been neglected in most previous works, dominates over the magnetocrystalline anisotropy. Besides, the experimental Curie temperature of the CrSBr monolayer is well reproduced using Monte Carlo simulations. What is more, the easy magnetic axes and ferromagnetism in the CrSBr monolayer can be manipulated by strains and are relatively more susceptible to the uniaxial strain in the direction. Our study not only explains the mechanism of triaxial magnetic anisotropy of the CrSBr monolayer, but also sheds light on how to tune the magnetic anisotropy and Curie temperature in ferromagnetic monolayers.
磁各向异性在稳定二维铁磁系统的长程磁序中起着至关重要的作用。在这项工作中，我们使用第一性原理方法，系统地探究了一种最近从其体相中剥离出来的铁磁半导体CrSBr单层的三轴磁各向异性性质。进一步分析表明，三轴磁各向异性性质源于磁偶极 - 偶极相互作用（形状各向异性）和自旋 - 轨道耦合相互作用（磁晶各向异性）的共存。有趣的是，在大多数先前的工作中被忽略的形状各向异性，比磁晶各向异性占主导地位。此外，使用蒙特卡罗模拟很好地再现了CrSBr单层的实验居里温度。更重要的是，CrSBr单层中的易磁化轴和铁磁性可以通过应变来操控，并且相对而言更容易受到沿 方向的单轴应变的影响。我们的研究不仅解释了CrSBr单层的三轴磁各向异性机制，还为如何调控铁磁单层中的磁各向异性和居里温度提供了思路。
