First-Principles Calculation of Tetragonal Phase Properties of ZnO under High-Pressure

Abstract

First-principles plane wave pseudopotential method based on the density functional theory is used to study of the evolution rule of the optical properties and electronic structure for ZnO tetragonal phase under different pressure. The results show that the chemical bond between zinc and oxygen is shortened with the increase of the external pressure, while the increase of orbital hybridization between the zinc atom and the oxygen atom. The calculations also show that the band structure of ZnO tetragonal phase changes with the increase of the pressure, and the band gap is broadened, which causes that the optical absorption margin and the optical absorption peak move to the direction of high energy.