Electronic and Structural Study of Hexagonal Wurtizite Zinc Oxide Using Ab-Initio Technique

Abstract

The first principle pseudo potential plane wave method is used to study the electronic structure of wurtizite zinc oxide (ZnO). In this study the relaxed atomic positions for the ZnO structure were obtained by using total energy and force minimization method following the Hellmann-Feynmann approach. The total energy of ZnO per atom is calculated as a function of cutoff energy and Monk-Horst pack mesh grid. The convergence of total force for displaced atom is tested with respect to cutoff energy and k-points. Moreover, the equilibrium lattice constant is calculated and compared with experimental and previous computational values of lattice constant.