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