Switching interlayer magnetic order in bilayer CrI3 by stacking reversal
Abstract
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.
- Authors:
-
[2];
[2];
[1]
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1822072
- Alternate Identifier(s):
- OSTI ID: 1821233
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nanoscale
- Additional Journal Information:
- Journal Volume: 13; Journal ID: ISSN 2040-3364
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 77 NANOSCIENCE AND NANOTECHNOLOGY; Two-dimensional magnets; CrI3; interlayer magnetism; density functional theory; stacking pattern reversal
Citation Formats
Kong, Xiangru, Yoon, Hongkee, Han, Myung Joon, and Liang, Liangbo. Switching interlayer magnetic order in bilayer CrI3 by stacking reversal. United States: N. p., 2021.
Web. doi:10.1039/d1nr02480a.
Kong, Xiangru, Yoon, Hongkee, Han, Myung Joon, & Liang, Liangbo. Switching interlayer magnetic order in bilayer CrI3 by stacking reversal. United States. https://doi.org/10.1039/d1nr02480a
Kong, Xiangru, Yoon, Hongkee, Han, Myung Joon, and Liang, Liangbo. Wed .
"Switching interlayer magnetic order in bilayer CrI3 by stacking reversal". United States. https://doi.org/10.1039/d1nr02480a. https://www.osti.gov/servlets/purl/1822072.
@article{osti_1822072,
title = {Switching interlayer magnetic order in bilayer CrI3 by stacking reversal},
author = {Kong, Xiangru and Yoon, Hongkee and Han, Myung Joon and Liang, Liangbo},
abstractNote = {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.},
doi = {10.1039/d1nr02480a},
journal = {Nanoscale},
number = ,
volume = 13,
place = {United States},
year = {Wed Sep 01 00:00:00 EDT 2021},
month = {Wed Sep 01 00:00:00 EDT 2021}
}
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