[en] Ferroelectric tungsten-based Aurivillius oxides are naturally stable superlattice structures, in which A-site deficient perovskite blocks [Wn O3n+1 ]−2 (n = 1, 2, 3, . . . ) interleave with fluorite-like bismuth oxide layers [Bi2O2]+2 along the c-axis. In the n = 2 Bi2W2O9 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.
Research Center/Unit :
Physique Théorique des Matériaux
Disciplines :
Physics
Author, co-author :
Djani-Ait, Hania ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
McCabe, Emma; University of Kent > School of Physical Sciences
Zhang, W.; University of Houston > Department of Chemistry,
Halasyamani, P. S.; University of Houston > Department of Chemistry
Feteira, A.; Sheffield Hallam University
Bieder, Jordan ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Bi2W2O9: A potentially antiferroelectric Aurivillius phase
Publication date :
2020
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society
Volume :
101
Pages :
134113
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique
Funding text :
Computational resources are provided by the Consortium des Equipements de Calcul Intensif (CECI), funded by the F.R.S.-FNRS under Grant No. 2.5020.11 and the Tier-1 super- computer of the Fédération Wallonie-Bruxelles funded by the Walloon Region under Grant No 1117545
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When distinct modes (Equation presented) of a given symmetry contribute to the same distortion (Equation presented), their total contribution corresponds to (Equation presented).
See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.101.134113 for refinement details for (Equation presented) and (Equation presented) models, analysis of variable temperature XRPD data for (Equation presented), SHG tests and dielectric measurements for (Equation presented) and (Equation presented), comments on criteria for antiferroelectricity, details of the relative contribution of the different modes involved in the distortions and the schematic antipolar displacement in (Equation presented).
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