Durga Paudyal, Ames Laboratory, Ames, Iowa 50011, USA
Iron-based hexaferrites are critical-element-free permanent magnet components of magnetic devices. Of particular interest is electron-doped M-type hexaferrite i.e., LaFe12O19 (LaM) in which extra electrons introduced by lanthanum substitution of barium/strontium play a key role in uplifting the magnetocrystalline anisotropy. We investigate the electronic structure of lanthanum hexaferrite using a density functional theory with localized charge density, which reproduces semiconducting behavior and identifies the origin of the very large magnetocrystalline anisotropy. Localized charge transfer from lanthanum to the iron at the crystal’s 2a site produces a narrow 3dz2 valence band strongly locking the magnetization along the c -axis. The calculated uniaxial magnetic anisotropy energies from fully self-consistent calculations are nearly double the single-shot values, and agree well with available experiments. The chemical similarity of lanthanum to other rare earths suggests that LaM can host other rare earths possessing nontrivial 4f electronic states for, e.g., microwave-optical quantum transduction. This work is supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office.
Reference: C. Bhandari, M. E. Flatté, and D. Paudyal, Phys. Rev. Materials 5, 094415 (2021)