First-Principles Study of the Structural, Electronic and Optical Properties of Hexagonal LiIO₃

The structural parameters, electronic structure, chemical bonding and optical properties of hexagonal LiIO₃ are investigated in the framework of density functional theory. The calculated lattice parameters are in agreement with the previous experimental work. The band structure, density of states, and Mulliken charge population are obtained, and indicate that hexagonal LiIO₃ has an indirect band gap of 2.81 eV. Furthermore, the optical properties are also calculated and analyzed in detail. It is shown that hexagonal LiIO₃ is a promising dielectric material.