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

Weizhao Cai, Jiangang He (), Hao Li, Rong Zhang, Dongzhou Zhang, Duck Young Chung, Tushar Bhowmick, Christopher Wolverton, Mercouri G. Kanatzidis () and Shanti Deemyad ()
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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
Shanti Deemyad: University of Utah

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: 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.

Date: 2021
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DOI: 10.1038/s41467-021-21836-7

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