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\(Bi 2 W 2 O 9 \): A potentially antiferroelectric Aurivillius phase

Djani, Hania, McCabe, Emma E., Zhang, W., Halasyamani, P. S., Feteira, A., Bieder, Jordan, Bousquet, Eric, Ghosez, Philippe (2020) \(Bi 2 W 2 O 9 \): A potentially antiferroelectric Aurivillius phase. Physical Review B, 101 (13). ISSN 2469-9950. (doi:10.1103/PhysRevB.101.134113) (KAR id:81069)

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Abstract

Ferroelectric tungsten-based Aurivillius oxides are naturally stable superlattice structures, in which A -site deficient perovskite blocks [ W n O 3 n + 1 ] − 2 ( n = 1 , 2 , 3 , ⋯ ) interleave with fluorite-like bismuth oxide layers [ Bi 2 O 2 ] + 2 along the c -axis. In the n = 2 Bi 2 W 2 O 9 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 P n a b symmetry. We explore the energetics of metastable phases and the potential for antiferroelectricity in this n = 2 Aurivillius phase.

Item Type: Article
DOI/Identification number: 10.1103/PhysRevB.101.134113
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Emma McCabe
Date Deposited: 30 Apr 2020 11:41 UTC
Last Modified: 30 Apr 2020 14:25 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/81069 (The current URI for this page, for reference purposes)
McCabe, Emma E.: https://orcid.org/0000-0001-5868-4570
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