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 magnet...

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Bibliographic Details
Published in:New journal of physics 2023-01, Vol.25 (1), p.13026
Main Authors: Bo, Xiangyan, Li, Feng, Xu, Xinyu, Wan, Xiangang, Pu, Yong
Format: Article
Language:English
Subjects:
Antiferromagnetism
Approximation
Crystal structure
Curie temperature
Energy
exchange interaction
Exchanging
Ferromagnetic phases
Ferromagnetism
First principles
first-principles calculations
Frustrated magnetism
Laboratories
Magnetic transitions
Magnetism
Magnets
Magnons
Mathematical analysis
Monolayers
Phase transitions
Physics
Spectrum analysis
Spintronics
Transition temperature
two-dimensional material
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Summary: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.
ISSN:1367-2630
1367-2630
DOI:10.1088/1367-2630/acb3ee