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 how the fundamental properties 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.

基于密度泛函理论 (DFT) 计算的材料设计是一个新兴领域，具有加速新型材料开发和应用的巨大潜力。磁性材料在绿色能源应用中发挥着重要作用，因为它们提供了收集、转换和利用能量的有效方式。在这篇综述中，在简要介绍了磁性材料的主要功能之后，我们展示了如何通过高通量 DFT 计算解决基本特性，特别关注当前的挑战和可行的解决方案。总结了几类磁性材料的成功案例研究，然后是鸟瞰图。