Export citation

Export citation

Choose format for download:

Download Citation

    Site-symmetry-driven Fe d-orbital splitting and its influence on optical transitions in SrFe12O19 M-type hexaferrite

    Hodam Karnajit Singh1, Aditya Kumar Kushwaha1, Bheemalingam Chittari2, Mukul Gupta3, and Pamu Dobbidi1,4,*

    • *Contact author: pamu@iitg.ac.in

    Phys. Rev. B 112, 155156 – Published 24 October, 2025

    DOI: https://doi.org/10.1103/b61m-nw6m

    Abstract

    M-type hexaferrite is an optically active transition-metal oxide, characterized by a tunable band gap within the semiconducting range, along with inherent perpendicular magnetic and optical anisotropy. However, the nature of the optical band gap and associated transitions remains unclear due to its complex crystal structure. Here, we investigate the optical properties and electronic structure of SrFe12O19 (SrM) M-type hexaferrite using a combination of UV-visible diffuse reflectance spectroscopy, x-ray absorption spectroscopy (XAS), and first-principles calculations. The optical band gap, determined from derivative absorption spectra fitting, is consistent with generalized gradient approximation plus Ueff calculations (Ueff=3.7eV), whereas HSE06 overestimates the gap. Maximally localized Wannier functions constructed from O 2p and Fe 3d orbitals reveal site-dependent crystal-field splitting and mixed t2g−eg hybridization. The electronic structure near the Fermi level (EF) is dominated by hybridized O 2p and Fe 3d states, which govern the optical transitions. Simulated O K- and Fe L2,3-edge spectra reproduce experimental XAS, with O K preedge features confirming covalency of O 2p/Fe 3d hybridization. X-ray magnetic circular dichroism measurements further demonstrate the magnetic polarization of O 2p states induced by Fe-3d hybridization, with site-specific contributions from inequivalent Fe sites. These results demonstrate that the optical transitions and electronic structure of SrM are primarily governed by O 2p/Fe 3d hybridization and site-resolved crystal-field effects.

    Physics Subject Headings (PhySH)

    Authorization Required

    We need you to provide your credentials before accessing this content.

    References (Subscription Required)

    Outline

    Information

    Sign In to Your Journals Account

    Filter

    Filter

    Article Lookup

    Enter a citation