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- W3133549737 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 I 2 1 3 to R 3 induced by pressure in two isostructural defect antiperovskites Hg 3 Te 2 Cl 2 (15.5 GPa) and Hg 3 Te 2 Br 2 (17.5 GPa). First-principles calculations show that this transition is attributed to pressure-induced softening of the infrared phonon mode Γ 4 , similar to the archetypal ferroelectric material BaTiO 3 at ambient pressure. Additionally, we observe a gradual band-gap closing from ~2.5 eV to metallic-like state of Hg 3 Te 2 Br 2 with an unexpectedly stable R 3 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." @default.
- W3133549737 created "2021-03-15" @default.
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- W3133549737 date "2021-03-08" @default.
- W3133549737 modified "2023-10-18" @default.
- W3133549737 title "Pressure-induced ferroelectric-like transition creates a polar metal in defect antiperovskites Hg3Te2X2 (X = Cl, Br)" @default.
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- W3133549737 doi "https://doi.org/10.1038/s41467-021-21836-7" @default.
- W3133549737 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7940478" @default.
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- W3133549737 hasPublicationYear "2021" @default.
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