Switching interlayer magnetic order in bilayer CrI3 by stacking reversal

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CrI3, a hot two-dimensional (2D) magnet, exhibits complex magnetism depending on the number of layers and interlayer stacking patterns. For bilayer CrI3, the interlayer magnetism can be tuned between ferromagnetic (FM) and antiferromagnetic (AFM) order by manipulating the stacking order. However, the stacking is mostly modified through translation between the layers, while the effect of rotation between the layers on the interlayer magnetic order has not yet been fully investigated. Here, we considered three energetically stable stacking patterns R3, C2/m and AA in bilayer CrI3, and their reversed counterparts R3-r, C2/m-r and AA-r through rotating one layer by 180 degrees with respect to the other layer. Our first-principles calculations suggest that the interlayer magnetic ground state can be switched from AFM to FM (or FM to AFM) by reversing the stacking pattern. A detailed microscopic analysis was carried out by magnetic force theory calculations on C2/m stacking which favors AFM and C2/m-r stacking which favors FM. The interlayer magnetic interactions and the origin of the magnetic order change were revealed through specific orbital analysis. Our work demonstrates that stacking rotation can also tune the interlayer magnetism of CrI3 and provides insight into its interlayer magnetic properties at the microscopic level.
Publisher
ROYAL SOC CHEMISTRY
Issue Date
2021-10
Language
English
Article Type
Article
Citation

NANOSCALE, v.13, no.38, pp.16172 - 16181

ISSN
2040-3364
DOI
10.1039/d1nr02480a
URI
http://hdl.handle.net/10203/288167
Appears in Collection
PH-Journal Papers(저널논문)
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