title: Zn-VI quasiparticle gaps and optical spectra from many-body calculations.
abstract: The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the [Formula: see text] (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn-VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe-Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.
authors.affiliation: Department Physik, Universität Paderborn, 33095 Paderborn, Germany.
authors.forename: A
authors.initials: A
authors.lastname: Riefer
authors.forename: N
authors.initials: N
authors.lastname: Weber
authors.forename: J
authors.initials: J
authors.lastname: Mund
authors.forename: D R
authors.initials: DR
authors.lastname: Yakovlev
authors.forename: M
authors.initials: M
authors.lastname: Bayer
authors.forename: Arno
authors.initials: A
authors.lastname: Schindlmayr
authors.forename: C
authors.initials: C
authors.lastname: Meier
authors.forename: W G
authors.initials: WG
authors.lastname: Schmidt