Giant magnetic and optical anisotropy in cerium-substituted M-type strontium hexaferrite driven by 4$f$ electrons

TL;DR

This study uses density functional calculations to reveal that cerium substitution in strontium hexaferrite significantly enhances magnetic and optical anisotropy, potentially leading to new high-performance, critical-element-free permanent magnets.

Contribution

It demonstrates that cerium substitution induces giant magnetocrystalline anisotropy and optical anisotropy in strontium hexaferrite, driven by 4f electrons, with implications for permanent magnet applications.

Findings

Giant magnetocrystalline anisotropy constant achieved

Enhanced optical anisotropy observed between light polarizations

Both compositions are chemically and mechanically stable

Abstract

By performing density functional calculations, we find a giant magnetocrystalline anisotropy (MCA) constant in abundant element cerium (Ce) substituted M-type hexaferrite, in the energetically favorable strontium site, assisted by a quantum confined electron transfer from Ce to specific iron (2a) site. Remarkably, the calculated electronic structure shows that the electron transfer leads to the formation of Ce$^{3+}$ and Fe$^{2+}$ at the $2a$ site producing an occupied Ce($4f^1$) state below the Fermi level that adds a significant contribution to MCA and magnetic moment. A half Ce-substitution forms a metallic state, while a full substitution retains the semiconducting state of the strontium-hexaferrite (host). In the latter, the band gap is reduced due to the formation of charge transferred states in the gap region of the host. The optical absorption coefficient shows an enhanced anisotropy between light polarization in parallel and perpendicular directions. Calculated formation energies, including the analysis of probable competing phases, and elastic constants confirm that both compositions are chemically and mechanically stable. With successful synthesis, the Ce-hexaferrite can be a new high-performing critical-element-free permanent magnet material adapted for use in devices such as automotive traction drive motors.