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Switching interlayer magnetic order in bilayer CrI3 by stacking reversal
Nanoscale ( IF 5.8 ) Pub Date : 2021-09-01 , DOI: 10.1039/d1nr02480a Xiangru Kong 1 , Hongkee Yoon 2 , Myung Joon Han 2 , Liangbo Liang 1
Nanoscale ( IF 5.8 ) Pub Date : 2021-09-01 , DOI: 10.1039/d1nr02480a Xiangru Kong 1 , Hongkee Yoon 2 , Myung Joon Han 2 , Liangbo Liang 1
Affiliation
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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 R![[3 with combining macron]](https://www.rsc.org/images/entities/char_0033_0304.gif)
, C2/m and AA in bilayer CrI3, and their reversed counterparts R-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.
中文翻译：
通过堆叠反转切换双层 CrI3 中的层间磁序
CrI 3是一种热二维 (2D) 磁体，根据层数和层间堆叠模式表现出复杂的磁性。对于双层 CrI 3，可以通过操纵堆叠顺序在铁磁 (FM) 和反铁磁 (AFM) 顺序之间调整层间磁性。然而，堆叠主要通过层间平移来改变，而层间旋转对层间磁序的影响尚未得到充分研究。在这里，我们考虑了双层 CrI 3 中三种能量稳定的堆叠模式R、C 2/ m和 AA以及它们的反向对应物R -r、C 2/ m-r 和 AA-r 通过将一层相对于另一层旋转 180°。我们的第一性原理计算表明，通过反转堆叠模式，可以将层间磁性基态从 AFM 切换到 FM（或 FM 到 AFM）。详细的显微镜分析由磁力理论计算上进行C ^ 2 /米堆叠这有利于AFM和c ^ 2 /米-r层叠有利于FM。通过特定的轨道分析揭示了层间磁相互作用和磁序变化的起源。我们的工作表明，堆叠旋转还可以调节 CrI 3的层间磁性，并在微观水平上提供对其层间磁性的深入了解。
更新日期：2021-09-21
, C2/m and AA in bilayer CrI3, and their reversed counterparts R-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.
中文翻译：
通过堆叠反转切换双层 CrI3 中的层间磁序
CrI 3是一种热二维 (2D) 磁体，根据层数和层间堆叠模式表现出复杂的磁性。对于双层 CrI 3，可以通过操纵堆叠顺序在铁磁 (FM) 和反铁磁 (AFM) 顺序之间调整层间磁性。然而，堆叠主要通过层间平移来改变，而层间旋转对层间磁序的影响尚未得到充分研究。在这里，我们考虑了双层 CrI 3 中三种能量稳定的堆叠模式R
、C 2/ m和 AA以及它们的反向对应物R -r、C 2/ m-r 和 AA-r 通过将一层相对于另一层旋转 180°。我们的第一性原理计算表明，通过反转堆叠模式，可以将层间磁性基态从 AFM 切换到 FM（或 FM 到 AFM）。详细的显微镜分析由磁力理论计算上进行C ^ 2 /米堆叠这有利于AFM和c ^ 2 /米-r层叠有利于FM。通过特定的轨道分析揭示了层间磁相互作用和磁序变化的起源。我们的工作表明，堆叠旋转还可以调节 CrI 3的层间磁性，并在微观水平上提供对其层间磁性的深入了解。
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