First-Principles Characterization of the P21ab Ferroelectric Phase of Aurivillius Bi2WO6

被引：51

作者：

Djani, Hania ^{[1
]}

Hermet, Patrick ^{[2
]}

Ghosez, Philippe ^{[3
]}

机构：

[1] Ctr Dev Technol Avancees, Baba Hassen, Alger, Algeria

[2] Univ Montpellier 2, Inst Charles Gerhardt Montpellier, CNRS, UMR 5253,ENSCM,UM1, F-34095 Montpellier 5, France

[3] Univ Liege B5, B-4000 Liege, Belgium

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 25期

关键词：

FUNCTIONAL PERTURBATION-THEORY; OPTICAL-RESPONSE; TENSORS; POLARIZATION; CONSTANTS; SPECTRA;

D O I：

10.1021/jp504674k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural, dielectric, dynamical, elastic, piezoelectric, and nonlinear optical (second-order susceptibility and Pockels tensors) properties of Bi2WO6 in its P2(1)ab ferroelectric ground state are determined using density functional theory. The calculation of infrared and Raman spectra allowed us to clarify the assignment of experimental phonon modes. The calculation of the elastic constants confirms the elastic stability of the crystal and allows us to estimate the Young and shear moduli of polycrystalline samples. The piezoelectric constants have significant intrinsic values comparable to those of prototypical ABO(3) ferroelectrics. The electro-optic response is strongly dominated by the ionic contribution of transverse optic modes, yielding a sizable Pockels coefficients around 9 pm/V along the polar direction.

引用

页码：13514 / 13524

页数：11

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