Linear and non-linear optical properties of AgBO3(B=Nb, Ta): First principle study

The linear and nonlinear optical properties of ferroelectrics AgBO 3 (B=Ta, Nb) are studied by density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle calculations without the scissor approximation. Specially, we present calculations of the frequency-dependent complex dielectric function ε(ω), and the second harmonic generation response coefficient χ(2)(-2ω,ω,ω) over a large frequency range in rhombohedral phase for the first time. The electronic linear electrooptic susceptibility χ(2)(-ω,ω,0) is also evaluated below the band gap. These results are based on a series of the LDA calculation using DFT. © 2013 IEEE