Intrinsic two-dimensional multiferroicity in CrNCl2 monolayer

doi:10.1088/1674-1056/ac0787

中国物理B ›› 2021, Vol. 30 ›› Issue (11): 117503-117503.doi: 10.1088/1674-1056/ac0787

Intrinsic two-dimensional multiferroicity in CrNCl₂ monolayer

Wei Shen(沈威)^1,2,3,†, Yuanhui Pan(潘远辉)^1,3,†, Shengnan Shen(申胜男)^1,2,‡, Hui Li(李辉)^1,2,§, Siyuan Nie(聂思媛)¹, and Jie Mei(梅杰)⁴

1 School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, China;
2 Research Institute of Wuhan University in Shenzhen, Shenzhen 518057, China;
3 Department of Quantum and Energy Materials, International Iberian Nanotechnology Laboratory, Braga 4715-330, Portugal;
4 School of Logistic Engineering, Wuhan University of Technology, Wuhan 430070, China

收稿日期:2021-02-02 修回日期:2021-03-24 接受日期:2021-06-03 出版日期:2021-10-13 发布日期:2021-10-13
通讯作者: Shengnan Shen, Hui Li E-mail:shen_shengnan@whu.edu.cn;li_hui@whu.edu.cn
基金资助:
Project supported by the National Key R&D Program of China (Grant No. 2019YFB1704600), the International Cooperation Research Project of Shenzhen (Grant No. GJHZ20180413182004161), the Hubei Provincial Natural Science Foundation of China (Grant No. 2020CFA032), the National Natural Science Foundation of China (Grant No. 51805395), and the China Scholarship Council (Grant No. 201906270142).

Intrinsic two-dimensional multiferroicity in CrNCl₂ monolayer

Wei Shen(沈威)^1,2,3,†, Yuanhui Pan(潘远辉)^1,3,†, Shengnan Shen(申胜男)^1,2,‡, Hui Li(李辉)^1,2,§, Siyuan Nie(聂思媛)¹, and Jie Mei(梅杰)⁴

1 School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, China;
2 Research Institute of Wuhan University in Shenzhen, Shenzhen 518057, China;
3 Department of Quantum and Energy Materials, International Iberian Nanotechnology Laboratory, Braga 4715-330, Portugal;
4 School of Logistic Engineering, Wuhan University of Technology, Wuhan 430070, China

Received:2021-02-02 Revised:2021-03-24 Accepted:2021-06-03 Online:2021-10-13 Published:2021-10-13
Contact: Shengnan Shen, Hui Li E-mail:shen_shengnan@whu.edu.cn;li_hui@whu.edu.cn
Supported by:
Project supported by the National Key R&D Program of China (Grant No. 2019YFB1704600), the International Cooperation Research Project of Shenzhen (Grant No. GJHZ20180413182004161), the Hubei Provincial Natural Science Foundation of China (Grant No. 2020CFA032), the National Natural Science Foundation of China (Grant No. 51805395), and the China Scholarship Council (Grant No. 201906270142).

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摘要/Abstract

摘要： Two-dimensional multiferroics, which simultaneously possess ferroelectricity and magnetism in a single phase, are well-known to possess great potential applications in nanoscale memories and spintronics. On the basis of first-principles calculations, a CrNCl₂ monolayer is reported as an intrinsic multiferroic. The CrNCl₂ has an antiferromagnetic ground state, with a Néel temperature of about 88 K, and it exhibits an in-plane spontaneous polarization of 200 pC/m. The magnetic moments of CrNCl₂ mainly come from the d_xy orbital of the Cr cation, but the plane of the d_xy orbital is perpendicular to the direction of the ferroelectric polarization, which hardly suppresses the occurrence of ferroelectricity. Therefore, the multiferroic exits in the CrNCl₂. In addition, like CrNCl₂, the CrNBr₂ is an intrinsic multiferroic with antiferromagnetic-ferroelectric ground state while CrNI₂ is an intrinsic multiferroic with ferromagnetic-ferroelectric ground state. These findings enrich the multiferroics in the two-dimensional system and enable a wide range of applications in nanoscale devices.

关键词: two-dimensional, multiferroic, CrNCl₂, monolayer, magnetism, ferroelectricity

Abstract: Two-dimensional multiferroics, which simultaneously possess ferroelectricity and magnetism in a single phase, are well-known to possess great potential applications in nanoscale memories and spintronics. On the basis of first-principles calculations, a CrNCl₂ monolayer is reported as an intrinsic multiferroic. The CrNCl₂ has an antiferromagnetic ground state, with a Néel temperature of about 88 K, and it exhibits an in-plane spontaneous polarization of 200 pC/m. The magnetic moments of CrNCl₂ mainly come from the d_xy orbital of the Cr cation, but the plane of the d_xy orbital is perpendicular to the direction of the ferroelectric polarization, which hardly suppresses the occurrence of ferroelectricity. Therefore, the multiferroic exits in the CrNCl₂. In addition, like CrNCl₂, the CrNBr₂ is an intrinsic multiferroic with antiferromagnetic-ferroelectric ground state while CrNI₂ is an intrinsic multiferroic with ferromagnetic-ferroelectric ground state. These findings enrich the multiferroics in the two-dimensional system and enable a wide range of applications in nanoscale devices.

Key words: two-dimensional, multiferroic, CrNCl₂, monolayer, magnetism, ferroelectricity

中图分类号: (Magnetoelectric effects, multiferroics)

75.85.+t

77.55.Nv (Multiferroic/magnetoelectric films) 82.45.Mp (Thin layers, films, monolayers, membranes) 63.20.dk (First-principles theory)

Wei Shen(沈威), Yuanhui Pan(潘远辉), Shengnan Shen(申胜男), Hui Li(李辉), Siyuan Nie(聂思媛), and Jie Mei(梅杰). Intrinsic two-dimensional multiferroicity in CrNCl₂ monolayer[J]. 中国物理B, 2021, 30(11): 117503-117503.

Wei Shen(沈威), Yuanhui Pan(潘远辉), Shengnan Shen(申胜男), Hui Li(李辉), Siyuan Nie(聂思媛), and Jie Mei(梅杰). Intrinsic two-dimensional multiferroicity in CrNCl₂ monolayer[J]. Chin. Phys. B, 2021, 30(11): 117503-117503.

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Intrinsic two-dimensional multiferroicity in CrNCl₂ monolayer

Intrinsic two-dimensional multiferroicity in CrNCl₂ monolayer

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