Band-Mott mixing hybridizes the gap in Fe2Mo3O8

K. Park, G. L. Pascut, G. Khanal, M. O. Yokosuk, Xianghan Xu, Bin Gao, M. J. Gutmann, A. P. Litvinchuk, V. Kiryukhin, S. -W. Cheong, D. Vanderbilt, K. Haule, and J. L. Musfeldt
Phys. Rev. B 104, 195143 – Published 22 November 2021
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Abstract

We combined optical spectroscopy and first-principles electronic structure calculations to reveal the charge gap in the polar magnet Fe2Mo3O8. Iron occupation on the octahedral site draws the gap strongly downward compared to the Zn parent compound, and subsequent occupation of the tetrahedral site creates a narrow resonance near the Fermi energy that draws the gap downward even further. This resonance is a many-body effect that emanates from the flat valence band in a Mott-like state due to screening of the local moment—similar to expectations for a Zhang-Rice singlet, except that here it appears in a semiconductor. We discuss the 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).

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  • Received 5 November 2020
  • Revised 2 November 2021
  • Accepted 4 November 2021

DOI:https://doi.org/10.1103/PhysRevB.104.195143

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsAtomic, Molecular & OpticalInterdisciplinary Physics

Authors & Affiliations

K. Park1,*, G. L. Pascut2,*, G. Khanal3, M. O. Yokosuk1, Xianghan Xu3, Bin Gao4, M. J. Gutmann5, A. P. Litvinchuk6, V. Kiryukhin3,7, S. -W. Cheong3,7,8, D. Vanderbilt3, K. Haule3, and J. L. Musfeldt1,9,†

  • 1Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA
  • 2MANSiD Research Center and Faculty of Forestry, Applied Ecology Laboratory, Stefan Cel Mare University (USV), 13 University Road, Suceava 720229, Romania
  • 3Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
  • 4Department of Physics and Astronomy, Rice University, Houston, Texas 77005, USA
  • 5ISIS Facility, STFC-Rutherford Appleton Laboratory, Didcot OX11 OQX, United Kingdom
  • 6Texas Center for Superconductivity and Department of Physics, University of Houston, Houston, Texas 77204, USA
  • 7Rutgers Center for Emergent Materials, Rutgers University, Piscataway, New Jersey 08854, USA
  • 8Laboratory for Pohang Emergent Materials and Max Planck POSTECH Center for Complex Phase Materials, Pohang University of Science and Technology, Pohang 790-784, Korea
  • 9Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996, USA

  • *These authors contributed equally to this work.
  • musfeldt@utk.edu

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Issue

Vol. 104, Iss. 19 — 15 November 2021

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