First Principles LDA+U Calculations for ZnO Materials

Abstract

The electronic, structural, elastic, and optical properties of zinc oxide (ZnO) with wurtzite-type structure were investigated using first-principles calculation based on density functional theory (DFT) with local density approximation (LDA) plus Hubbard U (DFT–LDA+U)method. Hubbard U improved the calculated results, allowing it to exhibit good agreement with experimental data. The DFT–LDA+U method successfully predicted the electronic properties of ZnO with better described the localization of transition metal Zn 3d electron. The calculated optical dielectric function of ZnO and its relation with electronic properties were further discussed.

Keywords:

• ZnO
• electronic properties
• density functional theory (DFT)