Multianion induced out-of-plane proper polarization in oxyfluoride Aurivillius Bi2TiO4F2

Benomar, Sarah; Bousquet, Eric; Djani, Hania

doi:10.1016/j.jpcs.2022.110720

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Multianion induced out-of-plane proper polarization in oxyfluoride Aurivillius Bi2TiO4F2

Benomar, Sarah; Bousquet, Eric; Djani, Hania

2022 • In Journal of Physics and Chemistry of Solids, 167, p. 110720

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https://hdl.handle.net/2268/289768

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10.1016/j.jpcs.2022.110720

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Keywords :

Condensed Matter Physics; General Materials Science; General Chemistry

Abstract :

[en] We explore the effect of anion ordering on the ferroelectric properties of the oxyfluoride Aurivillius Bi2TiO4F2 from first-principles calculations. We first identify the phonon instabilities in the high symmetry reference phases and build the energy diagram for the different low symmetry metastable phases coming from these instabilities. We found that the apical ordering of fluorine is more stable than the equatorial one but mixing apical and equatorial ordering together is even more favorable. For each fluorine ordering, the ground state is polar and exhibits a proper in-plane polarization. We also found that the apical ordering can exhibit a proper out-of plane polarization as large as 35 μc/cm2, which is unexpected in layered crystals. This finding opens the possibility to design polarization perpendicular to the stacking layers in ferroelectrics layered perovskites through multianion engineering, a property strongly desired for technological applications like FeRAM devices.

Disciplines :

Physics

Author, co-author :

Benomar, Sarah

Bousquet, Eric ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Djani, Hania

Language :

English

Title :

Multianion induced out-of-plane proper polarization in oxyfluoride Aurivillius Bi2TiO4F2

Publication date :

2022

Journal title :

Journal of Physics and Chemistry of Solids

ISSN :

0022-3697

Publisher :

Elsevier BV

Volume :

167

Pages :

110720

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif
Tier-1 supercomputer

Additional URL :

https://api.elsevier.com/content/article/PII:S0022369722001482?httpAccept=text/xml

Name of the research project :

FNRS CDR MULAN No. J.0020.20, CECI, Tier-1

Available on ORBi :

since 20 April 2022

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