Ferroelectricity, triple-well potential, and negative piezoelectricity in the antiperovskite γ-Ag3SI

Ma, Xiaonan;Liu, Chang;Materzanini, Giuliana;Rignanese, Gian-Marco;Ren, Wei
(2024) Physical Review B — Vol. 110, n° 18, p. 184109 (2024)

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Authors
  • Ma, XiaonanUCLouvain
    Author
  • Liu, ChangUCLouvain
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  • Materzanini, Giulianaorcid-logoUCLouvain
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  • Rignanese, Gian-Marcoorcid-logoUCLouvain
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  • Ren, WeiPhysics Department, Material Genome Institute, Shanghai Engineering Research Center for Integrated Circuits and Advance Display Materials, Institute for Quantum Science and Technology, International Center for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, China
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Abstract
Various perovskites, such as BaTiO3, exhibit ferroelectric distortion driven by long-range Coulomb interactions and d-p orbital hybridization. Antiperovskites, with a structure resembling perovskites but with inverted cations and anions, display significantly distinct physical properties in terms of ferroelectricity and piezoelectricity despite their structural similarities. However, the literature on these materials is scarce. Among them, Ag3SI, a three-dimensional antiperovskite superionic conductor, demonstrates exceptional ionic conduction in nonpolar phases (α and β) but shows reduced conductivity in the polar phase (γ ). Our study uncovers the unconventional mechanism of ferroelectricity in Ag3SI: an anomalous s-d orbital self-mixing in the polar γ phase, originating from Ag+ short-range interactions. Additionally, this antiperovskite exhibits two rare phenomena in three-dimensional solid state: a triple-well potential and negative longitudinal piezoelectric effect. Our investigation of Ag3SI, establishes a theoretical framework to grasp ferroelectricity and negative piezoelectricity in antiperovskites, enriching our understanding of these captivating materials.
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Ma, X., Liu, C., Materzanini, G., Rignanese, G.-M., & Ren, W. (2024). Ferroelectricity, triple-well potential, and negative piezoelectricity in the antiperovskite γ-Ag3SI. Physical Review B, 110(18), 184109. https://doi.org/10.1103/PhysRevB.110.184109 (Original work published 2024)