Computational studies on magnetism and ferroelectricity

doi:10.1088/1674-1056/ac7b1b

中国物理B ›› 2022, Vol. 31 ›› Issue (9): 97505-097505.doi: 10.1088/1674-1056/ac7b1b

所属专题： TOPICAL REVIEW — Celebrating 30 Years of Chinese Physics B

Computational studies on magnetism and ferroelectricity

Ke Xu(徐可)¹, Junsheng Feng(冯俊生)², and Hongjun Xiang(向红军)^3,†

1 Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, School of Physics and Electronics Engineering, Hubei University of Arts and Science, Xiangyang 441053, China;
2 School of Physics and Material Engineering, Hefei Normal University, Hefei 230601, China;
3 Key Laboratory of Computational Physical Sciences(Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433, China

收稿日期:2022-04-22 修回日期:2022-06-17 接受日期:2022-06-22 出版日期:2022-08-19 发布日期:2022-09-06
通讯作者: Hongjun Xiang E-mail:hxiang@fudan.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11825403, 12188101, and 11804138), the Natural Science Foundation of Anhui Province, China (Grant No. 1908085MA10), and the Opening Foundation of the State Key Laboratory of Surface Physics of Fudan University (Grant No. KF2019 07). We thank Dr. Zhang H M for useful discussions.

Computational studies on magnetism and ferroelectricity

Ke Xu(徐可)¹, Junsheng Feng(冯俊生)², and Hongjun Xiang(向红军)^3,†

1 Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, School of Physics and Electronics Engineering, Hubei University of Arts and Science, Xiangyang 441053, China;
2 School of Physics and Material Engineering, Hefei Normal University, Hefei 230601, China;
3 Key Laboratory of Computational Physical Sciences(Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433, China

Received:2022-04-22 Revised:2022-06-17 Accepted:2022-06-22 Online:2022-08-19 Published:2022-09-06
Contact: Hongjun Xiang E-mail:hxiang@fudan.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11825403, 12188101, and 11804138), the Natural Science Foundation of Anhui Province, China (Grant No. 1908085MA10), and the Opening Foundation of the State Key Laboratory of Surface Physics of Fudan University (Grant No. KF2019 07). We thank Dr. Zhang H M for useful discussions.

摘要/Abstract

摘要： Magnetics, ferroelectrics, and multiferroics have attracted great attentions because they are not only extremely important for investigating fundamental physics, but also have important applications in information technology. Here, recent computational studies on magnetism and ferroelectricity are reviewed. We first give a brief introduction to magnets, ferroelectrics, and multiferroics. Then, theoretical models and corresponding computational methods for investigating these materials are presented. In particular, a new method for computing the linear magnetoelectric coupling tensor without applying an external field in the first principle calculations is proposed for the first time. The functionalities of our home-made Property Analysis and Simulation Package for materials (PASP) and its applications in the field of magnetism and ferroelectricity are discussed. Finally, we summarize this review and give a perspective on possible directions of future computational studies on magnetism and ferroelectricity.

关键词: magnets, ferroelectrics, multiferroics, Monte Carlo simulation, four-state method, DFT calculation, Property Analysis and Simulation Package for materials (PASP) software

Abstract: Magnetics, ferroelectrics, and multiferroics have attracted great attentions because they are not only extremely important for investigating fundamental physics, but also have important applications in information technology. Here, recent computational studies on magnetism and ferroelectricity are reviewed. We first give a brief introduction to magnets, ferroelectrics, and multiferroics. Then, theoretical models and corresponding computational methods for investigating these materials are presented. In particular, a new method for computing the linear magnetoelectric coupling tensor without applying an external field in the first principle calculations is proposed for the first time. The functionalities of our home-made Property Analysis and Simulation Package for materials (PASP) and its applications in the field of magnetism and ferroelectricity are discussed. Finally, we summarize this review and give a perspective on possible directions of future computational studies on magnetism and ferroelectricity.

Key words: magnets, ferroelectrics, multiferroics, Monte Carlo simulation, four-state method, DFT calculation, Property Analysis and Simulation Package for materials (PASP) software

中图分类号: (General theory and models of magnetic ordering)

75.10.-b

77.80.-e (Ferroelectricity and antiferroelectricity) 75.85.+t (Magnetoelectric effects, multiferroics) 02.70.Uu (Applications of Monte Carlo methods)

Ke Xu(徐可), Junsheng Feng(冯俊生), and Hongjun Xiang(向红军). Computational studies on magnetism and ferroelectricity[J]. 中国物理B, 2022, 31(9): 97505-097505.

Ke Xu(徐可), Junsheng Feng(冯俊生), and Hongjun Xiang(向红军). Computational studies on magnetism and ferroelectricity[J]. Chin. Phys. B, 2022, 31(9): 97505-097505.

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Computational studies on magnetism and ferroelectricity

Computational studies on magnetism and ferroelectricity

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