Abstract :
The electronic structure, band parameters, and optical spectra of wurtzite-type ZnO were studied by first-principles calculations within different approximations of the density functional theory. The local-density approximation underestimates the band gap, the energy levels of the Zn-3d states, the band dispersion, the crystal-field splitting, the spin–orbit interaction, and location of peaks in the optical spectra. The generalized-gradient approximation slightly corrects the discrepancies with the experimental findings and it shows good agreement for the optical spectra with experimental data at energies 10–20 eV for E ⊥ c . Studies within the local-density approximation with the multiorbital mean-field Hubbard potential show that strong Coulomb correlations are in operation. From effective mass calculations it is found that holes are much heavier and more anisotropic than the conduction-band electrons in ZnO.
