First-Principle Calculations of the Fundamental Properties of Zno Binary Compound

Abstract

The oxide zinc (ZnO) nanostructure are studied by the first-principle computational within the framework of the density functional theory (DFT). We studied the structural and electronic for the three phases: wurtzite (B4), zincblende (B3) and rocksalt (B1) of ZnO compound have been reported using the full‐potential linearized‐augmented plane‐wave (FP‐LAPW) method is applied to solve the Kohn-Sham equations. We employed both the local‐density approximation (LDA) and the generalized‐gradient approximation (GGA), which is based on exchange–correlation energy optimization to calculate the total energy. Also, we have used the Engel Vosko-GGA formalism, which optimizes the corresponding potential for band‐structure calculations. The calculated lattice parameters and internal coordinates are in very good agreement with the experimental findings. The band structure and Density of States (DOS) diagrams are plotted from the calculated equilibrium lattice parameters. A comparison with the previous studies has been made.