First-principles characterization of the P21ab ferroelectric phase of Aurivillius Bi2WO6

Djani-Ait, Hania; Hermet, Patrick; Ghosez, Philippe

doi:10.1021/jp504674k

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First-principles characterization of the P21ab ferroelectric phase of Aurivillius Bi2WO6

Djani-Ait, Hania; Hermet, Patrick; Ghosez, Philippe

2014 • In Journal of Physical Chemistry. C, Nanomaterials and interfaces, 118, p. 13514

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https://hdl.handle.net/2268/172770

DOI
10.1021/jp504674k

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Keywords :

Ferroelectrics; First-principles calculations; Ruddlesden-Popper

Abstract :

[en] The structural, dielectric, dynamical, elastic, piezoelectric and nonlinear optical (second-order susceptibility and Pockels tensors) properties of Bi2WO6 in its P21ab ferroelectric ground state are determined using density functional theory. The calculation of infrared and Raman spectra on single crystal allowed us to clarify the assignment of experimental phonon modes, considering the good agreement between the calculated and the experimental Raman spectra obtained on polycrystal. The calculation of the elastic constants con rms the elastic stability of the crystal and allow us to estimate the Young and shear moduli of polycrystalline samples. The piezoelectric constants have signi cant intrinsic values comparable to those of prototypical ABO3 ferroelectrics. The electro-optic response is strongly dominated by the ionic contribution of transverse optic modes, yielding sizable Pockels coe cients around 9 pm/V along the polar direction.

Disciplines :

Physics

Author, co-author :

Djani-Ait, Hania ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Hermet, Patrick ; 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 :

First-principles characterization of the P21ab ferroelectric phase of Aurivillius Bi2WO6

Publication date :

2014

Journal title :

Journal of Physical Chemistry. C, Nanomaterials and interfaces

ISSN :

1932-7447

eISSN :

1932-7455

Publisher :

American Chemical Society, Washington, United States - District of Columbia

Volume :

118

Pages :

13514

Peer reviewed :

Peer Reviewed verified by ORBi

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

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since 09 October 2014

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