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Two-dimensional (2D) ferromagnets have recently drawn extensive attention,and here we study the electronic structure and magnetic properties of the bulkand monolayer of CrSBr, using first-principles calculations and Monte Carlosimulations. Our results show that bulk CrSBr is a magnetic semiconductor andhas the easy magnetization b-axis, hard c-axis, and intermediate a-axis. Thus,the experimental triaxial magnetic anisotropy (MA) is well reproduced here, andit is identified to be the joint effects of spin-orbit coupling (SOC) andmagnetic dipole-dipole interaction. We find that bulk CrSBr has a strongferromagnetic (FM) intralayer coupling but a marginal interlayer one. We alsostudy CrSBr monolayer in detail and find that the intralayer FM exchangepersists 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 Carlosimulations 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.

Triaxial magnetic anisotropy in the two-dimensional ferromagnetic semiconductor CrSBr