{"intvolume":"        29","_id":"7481","publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"year":"2017","author":[{"last_name":"Riefer","full_name":"Riefer, Arthur","first_name":"Arthur"},{"last_name":"Weber","full_name":"Weber, Nils","first_name":"Nils"},{"full_name":"Mund, Johannes","last_name":"Mund","first_name":"Johannes"},{"last_name":"Yakovlev","full_name":"Yakovlev, Dmitri R.","first_name":"Dmitri R."},{"first_name":"Manfred","last_name":"Bayer","full_name":"Bayer, Manfred"},{"last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno","id":"458"},{"last_name":"Meier","full_name":"Meier, Cedrik","orcid":"https://orcid.org/0000-0002-3787-3572","first_name":"Cedrik","id":"20798"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","first_name":"Wolf Gero"}],"status":"public","publication":"Journal of Physics: Condensed Matter","issue":"21","date_created":"2019-02-04T13:46:58Z","type":"journal_article","file_date_updated":"2020-08-30T14:34:08Z","file":[{"description":"© 2017 IOP Publishing Ltd","file_size":2551657,"creator":"schindlm","content_type":"application/pdf","date_updated":"2020-08-30T14:34:08Z","file_name":"Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf","relation":"main_file","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","date_created":"2020-08-28T14:01:15Z","access_level":"closed","file_id":"18574"}],"volume":29,"doi":"10.1088/1361-648x/aa6b2a","abstract":[{"lang":"eng","text":"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 G0W0 (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."}],"ddc":["530"],"language":[{"iso":"eng"}],"quality_controlled":"1","publication_status":"published","has_accepted_license":"1","date_updated":"2022-01-06T07:03:39Z","isi":"1","external_id":{"isi":["000400093100001"],"pmid":["28374685"]},"title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","article_number":"215702","citation":{"apa":"Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A., … Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>, <i>29</i>(21). <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>","ieee":"A. Riefer <i>et al.</i>, “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, 2017.","chicago":"Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i> 29, no. 21 (2017). <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>.","ama":"Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>. 2017;29(21). doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>","bibtex":"@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017, title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations}, volume={29}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>}, number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev, Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt, Wolf Gero}, year={2017} }","mla":"Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>.","short":"A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017)."},"publisher":"IOP Publishing","user_id":"458","department":[{"_id":"287"},{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"project":[{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B1","_id":"66"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"pmid":"1","article_type":"original"}