First principles characterization of the P2_1ab ferroelectric phase of Bi2WO6

Abstract: The structural, dielectric, dynamical, elastic, piezoelectric and nonlinear optical (second-order susceptibility and Pockels tensors) properties of Bi2$WO6 in its P2_1ab 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 confirms the elastic stability of the crystal and allow us to estimate the Young and shear moduli of polycrystalline samples. The piezoelectric constants have significant 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 coefficients around 9 pm/V along the polar direction.