First-principles study of the structural, electronic and optical properties of tetragonal LiIO3

The structural parameters, electronic structure, chemical bonding, and optical properties of tetragonal LiIO3 have been studied using the ab initio pseudopotential density functional method within the generalized gradient approximation. The structural parameters of tetragonal LiIO3 agree well with the experimental data. Results are given for bulk modulus B and its pressure derivative B 0 ′ . The energy band structure, density of states, and Mulliken charge population are obtained, which indicates that tetragonal LiIO3 has an indirect band gap of 2.65 eV at A–Γ, in the absence of the scissors operation. Furthermore, in order to clarify the mechanism of optical transitions of tetragonal LiIO3, the complex dielectric function ε(ω), refractive index n(ω), extinction coefficient κ(ω), absorption efficient α(ω), reflectivity R(ω) and energy loss function L(ω) are also calculated.