SIMULATION OF OPTICAL PROPERTIES OF ZnO SUPERCELL BASED ON DENSITY FUNCTIONAL THORY.

Abstract

This work presente the optical properties of ZnO semiconductor calculated by full potential linearized augmented plane wave (FP-LAPW) method with the local density approximation (LSDA) and the modified Becke-Johson (mBJ) potential. The scope of this work is to study some optical properties as (Dielctric function, Eloss Function, Refractive index …) of ZnO (1×1×1), (1×2×2) supercell in Zincblende (ZB) and Rocksalt (RS) phases. Our analysis revealed that the mBJ potential gives good results for the treatement of the d-orbitals.