Physics

Zinc

Density of states

Electronic band structure

Density functional theory

Dielectric

Valence (chemistry)

Computational chemistry

Band gap

Acoustics

Chemistry

Metallurgy

Materials science

Condensed matter physics

Lattice (music)

Absorption edge

Quantum mechanics

Dielectric function

Wurtzite crystal structure

Electronic structure

Local-density approximation

Results in Physics

This review aims to briefly outline the Hubbard-U scheme and to investigate the effect of its inclusion in standard Density Functional Theory on electronic, structural, and optical properties of ZnO wurtzite structure. To remedy the miscalculation of optimized lattice parameters determined by Local Density Approximation and Generalized Gradient Approximation approximations to experimental values, the effect of the implementation of Hubbard-U correction for only d state or for both d and p states was investigated for theoretical data collected from previous works. Further effort was devoted to studying the incorporation of Ud,Zn and Up,O to reproduce correct band gap, to exploring various regions composed of valence and conduction bands and their origin, and to revealing the nature of chemical bonding. This review also provides graphical and tabulated values extracted from earlier works on optical properties of ZnO wurtzite structure. It summarizes the effect of Ud,Zn and Up,O in several exchange–correlation functionals on the intensity and location of major peaks composed real and imaginary part of dielectric function as well as on the shift of main absorption peak and optical absorption edge. A comparison was made, wherever possible, between theoretical and experimental results.

DFT + U calculations for electronic, structural, and optical properties of ZnO wurtzite structure: A review