论文标题
磁和铁电的计算研究
Computational studies on magnetism and ferroelectricity
论文作者
论文摘要
磁性，铁电和多效应吸引了人们的关注，因为它们不仅对于研究基本物理学非常重要，而且在信息技术中也具有重要的应用。在这里，回顾了有关磁性和铁电性的最新计算研究。我们首先简要介绍了磁铁，铁电和多效应。然后，提出了研究这些材料的理论模型和相应的计算方法。特别是，首次提出了一种用于计算线性磁电耦合张量的新方法，而无需在第一个原理计算中应用外部字段。讨论了我们的自制性能分析和材料仿真软件包的功能（PASP）及其在磁性和铁电性领域的应用。最后，我们总结了这篇综述，并对未来关于磁性和铁电的计算研究的可能方向进行了观点。
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 homemade 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.
