High-throughput search for potential permanent magnet materials

Abstract

High-performance permanent magnets, which have a wide range of applications in the information age, are characterized by significant magnetic anisotropy mainly affected by spin-orbit coupling (SOC). The authors perform a highly efficient search for permanent magnet materials in the inorganic crystal structure database by focusing on materials containing $3d$ transition elements with specific Wyckoff positions, where certain partially occupied orbital multiplets can significantly enhance the effect of SOC. According to common standards of permanent magnets, the authors propose five new permanent magnet candidates. They believe that these potential permanent magnet materials deserve further experimental study.