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Pressure-induced ferroelectric-like transition creates a polar metal in defect antiperovskites Hg3Te2X2 (X = Cl, Br)

Author

Listed:
  • Weizhao Cai

    (University of Utah)

  • Jiangang He

    (Northwestern University)

  • Hao Li

    (Materials Science Division, Argonne National Laboratory)

  • Rong Zhang

    (University of Utah)

  • Dongzhou Zhang

    (PX2, Hawaii Institute of Geophysics and Planetology, University of Hawaii at Manoa)

  • Duck Young Chung

    (Materials Science Division, Argonne National Laboratory)

  • Tushar Bhowmick

    (University of Utah)

  • Christopher Wolverton

    (Northwestern University)

  • Mercouri G. Kanatzidis

    (Materials Science Division, Argonne National Laboratory
    Northwestern University)

  • Shanti Deemyad

    (University of Utah)

Abstract

Ferroelectricity is typically suppressed under hydrostatic compression because the short-range repulsions, which favor the nonpolar phase, increase more rapidly than the long-range interactions, which prefer the ferroelectric phase. Here, based on single-crystal X-ray diffraction and density-functional theory, we provide evidence of a ferroelectric-like transition from phase I213 to R3 induced by pressure in two isostructural defect antiperovskites Hg3Te2Cl2 (15.5 GPa) and Hg3Te2Br2 (17.5 GPa). First-principles calculations show that this transition is attributed to pressure-induced softening of the infrared phonon mode Γ4, similar to the archetypal ferroelectric material BaTiO3 at ambient pressure. Additionally, we observe a gradual band-gap closing from ~2.5 eV to metallic-like state of Hg3Te2Br2 with an unexpectedly stable R3 phase even after semiconductor-to-metal transition. This study demonstrates the possibility of emergence of polar metal under pressure in this class of materials and establishes the possibility of pressure-induced ferroelectric-like transition in perovskite-related systems.

Suggested Citation

  • Weizhao Cai & Jiangang He & Hao Li & Rong Zhang & Dongzhou Zhang & Duck Young Chung & Tushar Bhowmick & Christopher Wolverton & Mercouri G. Kanatzidis & Shanti Deemyad, 2021. "Pressure-induced ferroelectric-like transition creates a polar metal in defect antiperovskites Hg3Te2X2 (X = Cl, Br)," Nature Communications, Nature, vol. 12(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-21836-7
    DOI: 10.1038/s41467-021-21836-7
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