High-throughput Design of Magnetic Materials [article]

Hongbin Zhang
2020 arXiv   pre-print
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
more » ... ghput 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.
arXiv:2008.12907v1 fatcat:kqcvjjioxvfyppad32hf6oepfm