High-throughput design of magnetic materials

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.

Automated summary

Materials design based on density functional theory (DFT) calculations has great potential to accelerate the development and employment of novel materials; magnetic materials play an essential role in green energy applications; this review demonstrates how high-throughput DFT calculations can tackle the fundamental properties of magnetic materials and showcases successful case studies.