Structural and electronic properties of ZnO: A first-principles density-functional theory study within LDA(GGA) and LDA(GGA) plus U methods

In this article, the structural and electronic properties of bulk ZnO have been studied using the plane-wave-based pseudopotential density functional theory (DFT). The structural parameters, band structure (BS), and density of states (DOS) of ZnO wurtzite structure have been investigated by Quantum Wise within LDA (GGA) and LDA (GGA)+U methods by Fritz-Haber-Institute (FHI) pseudopotentials. The calculated band gaps using Hubbard U semiempirical corrections are in agreement with previous experimental works and shows both the valence band maximum and conduction band minimum located at the Gamma point of the Brillouin zone (BZ).

Automated summary

This study investigates the structural and electronic properties of bulk ZnO using density functional theory. By employing different methods, parameters such as band structure and density of states are calculated, showing agreement with experimental results.