Bi2W2O9: A potentially antiferroelectric Aurivillius phase

DJANI, Hania, MCCABE, Emma E, ZHANG, W, HALASYAMANI, PS, FETEIRA, Antonio, BIEDER, Jordan, BOUSQUET, Eric and GHOSEZ, Philippe (2020). Bi2W2O9: A potentially antiferroelectric Aurivillius phase. Physical Review B, 101 (13), p. 134113.

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    Ferroelectric tungsten-based Aurivillius oxides are naturally stable superlattice structures, in which A-site deficient perovskite blocks [WnO3n+1]−2 (n=1,2,3,⋯) interleave with fluorite-like bismuth oxide layers [Bi2O2]+2 along the c-axis. In the n=2Bi2W2O9 phase, an in-plane antipolar distortion dominates but there has been controversy as to the ground-state symmetry. Here we show, using a combination of first-principles density functional theory calculations and experiments, that the ground state is a nonpolar phase of Pnab symmetry. We explore the energetics of metastable phases and the potential for antiferroelectricity in this n=2 Aurivillius phase.

    Item Type: Article
    Identification Number:
    Page Range: p. 134113
    SWORD Depositor: Symplectic Elements
    Depositing User: Symplectic Elements
    Date Deposited: 13 May 2020 09:07
    Last Modified: 18 Mar 2021 01:48

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