Abstract: A first-Principle calculation using the plane-wave ultrasoft pseudopotential method is performed to study the optical properties and electronic structure of ZnNb₂O₆.and their relationship is theoretically analyzed. The results indicate that:(1) ZnNb₂O₆ is a indirect band gap semiconductor and the band gap is 3.51eV.The density of states is mainly composed of O 2p,Zn3d and Nb4d. (2) The valences electronic state of ZnNb₂O₆ is asymmetric and has a strong local feature.These have an significant effect on the electronic structure and the bonding chararcteristics of ZnNb₂O₆. (3) The biggest peak of absorption is 3.02×10⁵cm^-1. The extinction coefficient has strong absorption characteristics near the band edge, and the mechanism of ZnNb₂O₆ electrical and optical properties dominated by the transition of electrons is analyzed, and its structure and state are analyzed. provide a theoretical basis for the application of ZnNb₂O₆.

Key words: ZnNb₂O₆, band structure, optical properties, first-principles