应变双层 CrSBr 中的磁电子耦合,The Journal of Physical Chemistry C

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应变双层 CrSBr 中的磁电子耦合
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-11-08 , DOI: 10.1021/acs.jpcc.3c06426
Cong Hou _{1,

2} , Xinming Wang _{1,

2} , Yibo Sun _{1,

2} , Yuhang Lu _{1,

2} , Jun Ni _{1,

2}

Affiliation

最近，范德瓦尔斯层状磁性CrSBr已成功合成，引起了人们的广泛关注。CrSBr 结晶为斜方对称群，表现出三轴磁各向异性，显示出强大的调制潜力。通过第一性原理和蒙特卡罗模拟，我们研究了双层 CrSBr 的磁性能。我们发现，通过改变堆叠模式，双层 CrSBr 往往具有不同的磁序。在双轴应变下，当双轴压缩应变达到-2%时，位错堆叠的双层CrSBr可以从反铁磁（AFM）态转变为铁磁（FM）态。作为三轴磁各向异性材料，直接堆叠的CrSBr在4%的双轴压缩应变下，双层CrSBr的硬磁化轴从x轴变为z轴。此外，磁电子耦合可以影响自旋激子在真实空间中的分布。在FM状态下，自旋激子广泛分布在顶层和底层。在AFM状态下，自旋向上激子只能在底层被激发，自旋向下激子只能在顶层被激发。因此，自旋激子的分布与磁序耦合。基于磁电子耦合，可以通过施加双轴应变或改变双层 CrSBr 中的堆叠模式来调制自旋激子的分布。

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Magnetic–Electronic Coupling in the Strained Bilayer CrSBr

Recently, van der Waals layered-magnetic CrSBr has been successfully synthesized and has drawn a great amount of attention. CrSBr crystallizes in the orthorhombic symmetry group and exhibits triaxial magnetic anisotropy, which shows a strong potential for modulation. By first-principles and Monte Carlo simulations, we investigated the magnetic properties of bilayer CrSBr. We find that bilayer CrSBr tends to have different magnetic orders by altering the stacking modes. Under biaxial strain, the dislocatedly stacked bilayer CrSBr can transform from an antiferromagnetic (AFM) state to a ferromagnetic (FM) state when the biaxial compressive strain reaches −2%. As a triaxial magnetic anisotropy material, the hard magnetization axis of bilayer CrSBr changes from the x-axis to the z-axis under a compressive biaxial strain of 4% for directly stacked CrSBr. Furthermore, the magnetic-electronic coupling can affect the distribution of the spin-excitons in real space. In the FM state, the spin-up excitons are widely distributed in both the top and bottom layers. While in the AFM state, the spin-up excitons can be excited only in the bottom layer and the spin-down excitons can be excited solely in the top layer. Therefore, the distribution of the spin-excitons is coupled to the magnetic order. Based on magnetic–electronic coupling, the distribution of the spin-excitons can be modulated by either applying biaxial strain or changing the stacking modes in bilayer CrSBr.

更新日期：2023-11-08

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