Microscopic understanding of magnetic interactions in bilayer CrI3

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We performed a detailed microscopic analysis of the interlayer magnetic couplings for bilayer CrI3. As a first step toward understanding recent experimental observations and utilizing them for device applications, we estimated the magnetic force response as well as total energy. Various van der Waals functionals unequivocally point to the ferromagnetic ground state for the low-temperature structured bilayer CrI3 which is further confirmed independently by magnetic force response calculations. The calculated orbital-dependent magnetic forces clearly show that the e(g)-t(2g) interaction is the key to stabilize this ferromagnetic order. By suppressing this ferromagnetic interaction and enhancing antiferromagnetic orbital channels of e(g)-e(g) and t(2g)-t(2g), one can realize the desirable antiferromagnetic order. We showed that high-temperature monoclinic stacking can be the case. Our results provide unique information and insight into understanding the magnetism of multilayer CrI3, paving the way to utilize it for applications.
Publisher
AMER PHYSICAL SOC
Issue Date
2019-03
Language
English
Article Type
Article
Citation

PHYSICAL REVIEW MATERIALS, v.3, no.3, pp.031001(R)

ISSN
2475-9953
DOI
10.1103/PhysRevMaterials.3.031001
URI
http://hdl.handle.net/10203/260993
Appears in Collection
PH-Journal Papers(저널논문)
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