Electronic structure and ferroelectricity of multiferroic Lu<sub>0.5</sub>Sc<sub>0.5</sub>FeO<sub>3</sub>

ORAL

Abstract

We investigated the electronic structure of a multiferroic Lu0.5Sc0.5FeO3 single crystal using x-ray absoprtion spectroscopy, cluster model calculation, and ab initio analysis. X-ray linear dichroism measurement reveals that the A-site ion hybridizes strongly with O ions, where the hybridization strength of Lu is nearly twice larger than that of Sc. In addition, the anisotropic hybridization of Lu is larger, that results in the wider splitting of a1g states from egπ states. The difference affects the energetic landscape of ferroelectric transition which is captured in ab initio calculation. Interestingly, the Born effective charge of planar O ions exhibits small deviation from a nominal valence instead of the anisotropic bonding, while that of apical O ion shows large value. Our observation suggest that the electronic contribution of egπ and egσ bonds to six apical O ions in AO8 cage should be counted in to describe a ferroelectric instability in h-A(Mn,Fe)O3

*This work is supported by Study for Nano Scale Optomaterials and Complex Phase Materials (2016K1A4A4A01922028) through NRF funded by MSIP of Korea. PAL is supported by MSIP of Korea. B. K. acknowleges support from NRF (grand No. 2018R1D1A1A02086051). K. K. acknowleges support from NRF (grand No. 2016R1D1A1B02008461).

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Presenters

  • Jeong Kyu Kim

    • Pohang Univ of Sci & Tech

Authors

  • Jeong Kyu Kim

    • Pohang Univ of Sci & Tech

  • Bongjae Kim

    • Kunsan National University
    • Department of Physics, Kunsan National University, Gunsan 54150, Korea
    • Department of Physics, Kunsan National University
    • Physics, Kunsan National University

  • Donghwan Kim

    • Pohang Univ of Sci & Tech

  • Kyoo Kim

    • Max Planck POSTECH/Korea Research Initiative
    • Pohang Univ of Sci & Tech

  • Younghak Kim

    • Pohang Accelerator Laboratory, Pohang 37673, Korea
    • Pohang Accelerator Laboratory, POSTECH, Pohang, 37673, Republic of Korea

  • Yazhong Wang

    • R-CEM & Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA

  • Sang-Wook Cheong

    • Rutgers University
    • R-CEM & Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
    • Rutgers Center for Emergent Materials, Rutgers University
    • Department of Physics and Astronomy, Center for Emergent Materials, Rutgers University; Max Planck POSTECH/Korea Research Initiative, Pohang University of Science and Technol
    • Physics and Astronomy, Rutgers University
    • Rutgers University, Physics and Astronomy, and Laboratory for Pohang Emergent Materials and Max Plank POSTECH Center for Complex Phase Materials, Pohang University of Science
    • Rutgers Center for Emergent Materials and Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
    • Rutgers University, Piscataway
    • Department of Physics and Astronomy, Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics, Rutgers University
    • Physics & Astronomy, Rutgers University
    • Rutgers Center for Emergent Materials and Department of Physics and Astronomy, Rutgers University
    • Rutgers University, New Brunswick
    • Physics, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA

  • Jae-Hoon Park

    • Pohang Univ of Sci & Tech
    • Pohang University of Science and Technology

  • Kyung-Tae Ko

    • Pohang Univ of Sci & Tech