Enhanced magnetic anisotropy in lanthanum M-type hexaferrites by quantum-confined charge transfer

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2021-09-30
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Bhandari, Churna
Michael E. Flatté
Paudyal, Durga
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Iowa State University Digital Repository, Ames IA (United States)
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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 3d(z)(2) 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 4 f electronic states for, e.g., microwave-optical quantum transduction.
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This article is published as Bhandari, Churna, Michael E. Flatté, and Durga Paudyal. "Enhanced magnetic anisotropy in lanthanum M-type hexaferrites by quantum-confined charge transfer." Physical Review Materials 5, no. 9 (2021): 094415. DOI: 10.1103/PhysRevMaterials.5.094415. Copyright 2021 American Physical Society. Posted with permission. DOE Contract Number(s): [not available]
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