High Throughput Design of Magnetic Materials

Magnetic materials play an essential role in green energy applications as they provide an efficient
way of harvesting/converting energies. The key questions nowadays are how to optimize the performance
of existing systems and to design novel materials for broader applications. In this talk, our recent
results on high throughput screening of functional magnetic materials will be presented.
Using the in-house developed high throughput environment, the stabilities of antiperovskite and
MAX compounds are investigated, resulting in many potential candidates for further experimental
exploration. Furthermore, enhanced magnetocrystalline anisotropy due to tetragonal distortions
induced by light interstitial atoms is investigated in a systematic way for known cubic compounds.
It is observed that B, C, and N can be helpful to stabilize the tetragonal phases of
FeCo (and many other) alloys, where both local crystal distortions and band filling contribute to the enhanced
magnetic anisotropy.