论文标题
磁性材料的高通量设计
High-throughput Design of Magnetic Materials
论文作者
论文摘要
基于密度功能理论（DFT）计算的材料设计是加速新型材料发展和使用的巨大潜力的新兴领域。磁性材料在绿色能源应用中起着至关重要的作用，因为它们提供了有效的收获，转换和利用能量的方式。在这篇综述中，在简要介绍了磁性材料的主要功能之后，我们证明了可以通过高通量DFT计算来解决的基本属性，并特别关注当前的挑战和可行的解决方案。成功的案例研究总结了几类磁性材料，然后是对未来的鸟类视角。
Materials design based on density functional theory (DFT) calculations is an emergent field of great potential to accelerate the development and employment of novel materials. Magnetic materials play an essential role in green energy applications as they provide efficient ways of harvesting, converting, and utilizing energy. In this review, after a brief introduction to the major functionalities of magnetic materials, we demonstrated the fundamental properties which can be tackled via high-throughput DFT calculations, with a particular focus on the current challenges and feasible solutions. Successful case studies are summarized on several classes of magnetic materials, followed by bird-view perspectives for the future.
