Band-Mott mixing hybridizes the gap in Fe<sub>2</sub>Mo<sub>3</sub>O<sub>8</sub>

ORAL

Abstract

We combine optical spectroscopy and first-principles electronic structure calculations to reveal the microscopic character of the charge gap in polar magnet Fe2Mo3O8. Iron occupation on the octahedral site draws the gap strongly downward compared to the Zn parent compound, whereas occupation on the tetrahedral site creates a narrow resonance near the Fermi energy that emanates from a flat Mott-like state due to screening of the local moment - similar to expectations for a Zhang-Rice singlet. We discuss this unusual hybridization in terms of orbital occupation and character as well as the structure-property relationships that can be unveiled in various metal-substituted systems (Ni, Mn, Co, Zn).

*Research at the University of Tennessee and Rutgers University is supported by the NSF-DMREF program (DMR-1629079 and DMR-1629059).

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Presenters

  • Kiman Park

    • University of Tennessee

Authors

  • Kiman Park

    • University of Tennessee

  • Gheorghe Pascut

    • MANSID
    • MANSiD Research Center, Stefan Cel Mare University
    • MANSiD Research Center and Faculty of Forestry, Stefan Cel Mare University (USV), Suceava 720229, Romania
    • MANSiD Research Center and Faculty of Forestry, Applied Ecology Laboratory, Stefan Cel Mare University (USV)
    • MANSiD Research Center, Stefan Cel Mare University (USV)

  • Ghanashyam Khanal

    • Department of Physics and Astronomy, Rutgers University
    • Rutgers University, New Brunswick

  • Michael O Yokosuk

    • Separations & Analysis Team, Pacific Northwest National Laboratory

  • Xianghan Xu

    • Department of Physics and Astronomy, Rutgers University-New Brunswick
    • Rutgers, The State University of New Jersey
    • Department of Physics and Astronomy, Rutgers University

  • Bin Gao

    • Rice University
    • Rutgers Center for Emergent Materials, Rutgers University
    • Department of Physics and astronomy, Rice University
    • Department of Physics and Astronomy, Rice University
    • Rice Univ

  • Matthias Gutmann

    • Rutherford Appleton Laboratory
    • Rutherford Appleton Lab
    • STFC-Rutherford Appleton Laboratory, ISIS Facility
    • ISIS Facility, Rutherford Appleton Laboratory, Oxfordshire, OX11 0QX, United Kingdom

  • Alexander Litvinchuk

    • Texas Center for Superconductivity and Department of Physics, University of Houston

  • Valery D Kiryukhin

    • Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University

  • Sang-Wook Cheong

    • Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University-New Brunswick
    • Rutgers Center for Emergent Materials, Rutgers University
    • Rutgers, The State University of New Jersey
    • Rutgers University
    • Department of Physics and Astronomy, Rutgers University
    • Center for Quantum Materials Synthesis, Rutgers University
    • Center for Emergent Materials and Department of Physics and Astronomy, Rutgers

  • David Vanderbilt

    • Rutgers University, New Brunswick
    • Rutgers University
    • Physics, Rutger Univeristy
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA

  • Kristjan Haule

    • Rutgers University, New Brunswick
    • Physics & Astronomy, Rutgers University, Piscataway, NJ 08854, USA
    • Department of Physics and Astronomy, Rutgers University
    • Dept. of Physics and Astronomy, Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers, The State University of New Jersey

  • Janice Musfeldt

    • University of Tennessee
    • Department of Physics and Astronomy, Rutgers University
    • Department of Chemistry, University of Tennessee