Switching interlayer magnetic order in bilayer CrI3 by stacking reversal

Kong, Xiangru; Yoon, Hongkee; Han, Myung Joon; Liang, Liangbo

doi:10.1039/d1nr02480a

Title: Switching interlayer magnetic order in bilayer CrI₃ by stacking reversal

Journal Article · 31 August 2021 · Nanoscale

DOI: https://doi.org/10.1039/d1nr02480a · OSTI ID:1822072

Kong, Xiangru ^[1];

^[2];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of)

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 R$$\bar3$$ with combining macron], C2/m and AA in bilayer CrI₃, and their reversed counterparts R$$\bar3$$ with combining macron]-r, C2/m-r and AA-r through rotating one layer by 180° 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1822072

Journal Information:: Nanoscale, Journal Name: Nanoscale Vol. 13; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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77 NANOSCIENCE AND NANOTECHNOLOGY
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density functional theory
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Title: Switching interlayer magnetic order in bilayer CrI3 by stacking reversal

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References (54)

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Title: Switching interlayer magnetic order in bilayer CrI₃ by stacking reversal