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arXiv · 2108.02418

Triaxial magnetic anisotropy in the two-dimensional ferromagnetic semiconductor CrSBr

Ke Yang·Guangyu Wang·Lu Liu·Di Lu·Hua Wu
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Abstract

Two-dimensional (2D) ferromagnets have recently drawn extensive attention, and here we study the electronic structure and magnetic properties of the bulk and monolayer of CrSBr, using first-principles calculations and Monte Carlo simulations. Our results show that bulk CrSBr is a magnetic semiconductor and has the easy magnetization b-axis, hard c-axis, and intermediate a-axis. Thus, the experimental triaxial magnetic anisotropy (MA) is well reproduced here, and it is identified to be the joint effects of spin-orbit coupling (SOC) and magnetic dipole-dipole interaction. We find that bulk CrSBr has a strong ferromagnetic (FM) intralayer coupling but a marginal interlayer one. We also study CrSBr monolayer in detail and find that the intralayer FM exchange persists and the shape anisotropy has a more pronounced contribution to the MA. Using the parameters of the FM exchange and the triaxial MA, our Monte Carlo simulations show that CrSBr monolayer has Curie temperature Tc = 175 K. Moreover, we find that a uniaxial tensile (compressive) strain along the a (b) axis would further increase the Tc.

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Ke Yang, Guangyu Wang, Lu Liu, Di Lu, Hua Wu. 2021-10-22. Triaxial magnetic anisotropy in the two-dimensional ferromagnetic semiconductor CrSBr. https://doi.org/10.1103/physrevb.104.144416

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