First-principles study of electronic and optical properties of the optical non linear LiMoO3(IO3)

The electro-optical properties, including: energy density of states function, dielectric function, refraction coefficient, extinction coefficient, band structure, energy gap and optical conductance of LiMoO3(IO3) structure with single-crystal data are computed and discussed in this paper. The LDA + U and generalized gradient approximations (GGA) with the full-potential linearized augmented plane wave method (FP-LAPW) in the framework of density functional theory (DFT) are used to compute the energy gap and other properties of this structure by considering the orbital dependent potential for coupled d orbital brought from experimental results and the U is applied to the Mo d-manifold. The results of energy gap are 2.1 eV and 1.5 eV for LDA + U and for GGA methods, respectively, which LDA + U method result is very close to experimental results.