  Electronic band structure and optical properties of zinc monochalcogenides
with zinc-blende- and wurtzite-type structures were studied using the ab initio
density functional method within the LDA, GGA, and LDA+U approaches.
Calculations of the optical spectra have been performed for the energy range
0-20 eV, with and without including spin-orbit coupling. Reflectivity,
absorption and extinction coefficients, and refractive index have been computed
from the imaginary part of the dielectric function using the Kramers--Kronig
transformations. A rigid shift of the calculated optical spectra is found to
provide a good first approximation to reproduce experimental observations for
almost all the zinc monochalcogenide phases considered. By inspection of the
calculated and experimentally determined band-gap values for the zinc
monochalcogenide series, the band gap of ZnO with zinc-blende structure has
been estimated.
