In the present work, first-principles calculations were performed to obtain the structural, electronic and optical properties of lithium niobate crystal using two exchange-correlation functionals (GGA-PBE and TB-mBJ). The calculated structural parameters were very close to the experimental values. TB-mBJ functional was found to be good when compared to LDA and GGA functionals in case of bandgap energy of 3.715 eV of lithium niobate. It was observed that the upper valence and lower conduction bands consist mainly the O-2p and Nb-4[Formula: see text] states, respectively. Furthermore, calculations for real and imaginary parts of frequency-dependent dielectric function [Formula: see text] of lithium niobate crystal were performed using TD-DFT method. The ordinary refractive index n[Formula: see text], extraordinary refractive index n[Formula: see text], its birefringence and absorption peaks in imaginary dielectric function [Formula: see text] were also calculated.
Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method