High-throughput Design of Magnetic Materials

TL;DR

This paper reviews how high-throughput density functional theory calculations can accelerate the discovery and design of magnetic materials, emphasizing their importance in green energy applications and discussing current challenges and future directions.

Contribution

It provides a comprehensive overview of applying high-throughput DFT methods to magnetic materials, highlighting recent successes and future prospects.

Findings

High-throughput DFT enables rapid screening of magnetic materials.

Case studies demonstrate successful identification of promising magnetic compounds.

Discussion of challenges guides future research directions.

Abstract

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.