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Review Article
Open Access
First-Principles Approaches to Magnetoelectric Multiferroics
- Changsong Xu1,2, Hongyu Yu1,2, Junling Wang3,4, and Hongjun Xiang1,2,5
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View Affiliations Hide AffiliationsAffiliations: 1Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai, China; email: [email protected] 2Shanghai Qi Zhi Institute, Shanghai, China 3Department of Physics, Southern University of Science and Technology (SUSTech), Shenzhen, China 4Guangdong Provincial Key Laboratory of Functional Oxide Materials and Devices, Southern University of Science and Technology, Shenzhen, China 5Collaborative Innovation Center of Advanced Microstructures, Nanjing, China
- Vol. 15:85-108 (Volume publication date March 2024) https://doi.org/10.1146/annurev-conmatphys-032922-102353
- First published as a Review in Advance on November 14, 2023
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Copyright © 2024 by the author(s).This work is licensed under a Creative Commons Attribution 4.0 International License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. See credit lines of images or other third-party material in this article for license information
Abstract
Magnetoelectric multiferroics, which display both ferroelectric and magnetic orders, are appealing because of their rich fundamental physics and promising technological applications. The revival of multiferroics since 2003 led to a comprehensive understanding of the mechanisms that facilitate the coexistence of electric and magnetic orders and conceptually new design strategies for device architectures, which brought us an important step closer to multiferroic-based technology. In the past thirty years, first-principles calculations based on the laws of quantum mechanics played a crucial role in understanding the electronic, magnetic, and structural properties of multiferroics and guided the design of new multiferroics with improved properties. In this review, we provide a comprehensive overview of first-principles approaches to magnetoelectric multiferroics, especially in low-dimensional forms. In particular, we discuss methods to build an effective Hamiltonian from first principles for magnets, ferroelectrics, and multiferroics. The recently developed machine learning potential approach for multiferroics is also outlined. Furthermore, we present the unified model for spin-induced ferroelectricity and methods for computing the linear magnetoelectric coupling tensor. Finally, recent progress in multiferroic systems and the applications of first-principles approaches to these systems are reviewed.
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