Calculated magnetic exchange interactions in the van der Waals layered magnet CrSBr

Intrinsic van der Waals materials layered magnets have attracted much attention, especially the air-stable semiconductor CrSBr. Herein, we carry out a comprehensive investigation of both bulk and monolayer CrSBr using the first-principles linear-response method. Through the calculation of the magnetic exchange interactions, it is confirmed that the ground state of bulk CrSBr is A-type antiferromagnetic, while there are five sizable large intralayer exchange interactions with small magnetic frustration, which results in a relatively high magnetic transition temperature of both bulk and monolayer CrSBr. Moreover, the significant electron doping effect and strain effect are demonstrated, with further increased Curie temperature for monolayer CrSBr, as well as an antiferromagnetic to ferromagnetic phase transition for bulk CrSBr. We also calculate the magnon spectra using linear spin-wave theory. These features of CrSBr can be helpful to clarify the microscopic magnetic mechanism and promote the application in spintronics.

Automated summary

In this study, a comprehensive investigation on both bulk and monolayer CrSBr is conducted using the first-principles linear-response method. It is confirmed that the ground state of bulk CrSBr is A-type antiferromagnetic, and there are sizable intralayer exchange interactions with small magnetic frustration. The significant electron doping effect and strain effect are demonstrated, with increased Curie temperature for monolayer CrSBr and an antiferromagnetic-to-ferromagnetic phase transition for bulk CrSBr. The magnon spectra are also calculated using linear spin-wave theory. These features of CrSBr can help clarify the microscopic magnetic mechanism and promote its application in spintronics.