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Two-dimensional 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 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 the 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 the CrSBr monolayer has Curie temperature T₂=175 K. Moreover, we find that a uniaxial tensile (compressive) strain along the a (b) axis would further increase the T₂.
Yang et al. (Thu,) studied this question.