Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase

Abstract

Self-consistent ab initio calculations are performed on the structural, electronic and optical properties of wurtzite ZnO. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is applied to solve the Kohn-Sham equations. Results are obtained by using the PBE-GGA and mBJLDA exchange correlation potentials. The energy and charge convergence have been examined to study the ground state properties. The band structure and Density of States (DOS) diagrams are plotted from the calculated equilibrium lattice parameters. The general profiles of the optical spectra and the optical properties, including the real and imaginary part of dielectric function, reflectivity, refractive index, absorption co-efficient, electron energy loss function and optical conductivity of wurtzite ZnO under ambient conditions are discussed. The optical anisotropy is studied through the calculated optical constants, namely dielectric function and refractive index along three different crystallographic axes.