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