CENTRAL EUROPEAN JOURNAL OF PHYSICS, cilt.10, sa.1, ss.239-252, 2012 (SCI-Expanded)
The nonlinear optical properties of some ABO(3) materials (BaTiO3, KNbO3, LiTaO3 and LiNbO3) are studied by density functional theory (DFT) in the local density approximation (LDA) expressions based on first-principle calculations. Our goals are to give the details of the calculations for linear and nonlinear optical properties, including the linear electro-optic (EO) tensor for some ABO(3) structures with oxygen octahedral structures using first-principles methods. These results can then be used in the study of the physics of ferroelectrics, specifically, we present calculations of the second harmonic generation response coefficient X (ijk) ((2)) (-2 omega, omega, omega) over a large frequency range for ABO(3) crystals. The electronic linear EO susceptibility X (ijk) ((2)) (-omega, omega,0) is also evaluated below the band gap. These results are based on a series of the LDA calculations using DFT. Results for X (ijk) ((2)) (-omega, omega,0) are in agreement with experiments below the band gap. The results are compared with the theoretical calculations and the available experimental data.