{"language":[{"iso":"eng"}],"article_type":"original","publication":"Physical Review Materials","type":"journal_article","date_updated":"2023-04-20T14:20:33Z","publisher":"American Physical Society","author":[{"full_name":"Schmidt, Falko","id":"35251","last_name":"Schmidt","first_name":"Falko","orcid":"0000-0002-5071-5528"},{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"full_name":"Imlau, Mirco","last_name":"Imlau","first_name":"Mirco"},{"full_name":"Dobener, Florian","last_name":"Dobener","first_name":"Florian"},{"first_name":"Nils","last_name":"Mengel","full_name":"Mengel, Nils"},{"first_name":"Sangam","last_name":"Chatterjee","full_name":"Chatterjee, Sangam"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"}],"intvolume":"         3","status":"public","year":"2019","citation":{"chicago":"Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” <i>Physical Review Materials</i> 3, no. 5 (2019). <a href=\"https://doi.org/10.1103/PhysRevMaterials.3.054401\">https://doi.org/10.1103/PhysRevMaterials.3.054401</a>.","short":"F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials 3 (2019).","bibtex":"@article{Schmidt_Riefer_Schmidt_Schindlmayr_Imlau_Dobener_Mengel_Chatterjee_Sanna_2019, title={Quasiparticle and excitonic effects in the optical response of KNbO3}, volume={3}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.3.054401\">10.1103/PhysRevMaterials.3.054401</a>}, number={5054401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Schmidt, Falko and Riefer, Arthur and Schmidt, Wolf Gero and Schindlmayr, Arno and Imlau, Mirco and Dobener, Florian and Mengel, Nils and Chatterjee, Sangam and Sanna, Simone}, year={2019} }","apa":"Schmidt, F., Riefer, A., Schmidt, W. G., Schindlmayr, A., Imlau, M., Dobener, F., Mengel, N., Chatterjee, S., &#38; Sanna, S. (2019). Quasiparticle and excitonic effects in the optical response of KNbO3. <i>Physical Review Materials</i>, <i>3</i>(5), Article 054401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.3.054401\">https://doi.org/10.1103/PhysRevMaterials.3.054401</a>","mla":"Schmidt, Falko, et al. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” <i>Physical Review Materials</i>, vol. 3, no. 5, 054401, American Physical Society, 2019, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.3.054401\">10.1103/PhysRevMaterials.3.054401</a>.","ama":"Schmidt F, Riefer A, Schmidt WG, et al. Quasiparticle and excitonic effects in the optical response of KNbO3. <i>Physical Review Materials</i>. 2019;3(5). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.3.054401\">10.1103/PhysRevMaterials.3.054401</a>","ieee":"F. Schmidt <i>et al.</i>, “Quasiparticle and excitonic effects in the optical response of KNbO3,” <i>Physical Review Materials</i>, vol. 3, no. 5, Art. no. 054401, 2019, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.3.054401\">10.1103/PhysRevMaterials.3.054401</a>."},"external_id":{"isi":["000467044000003"]},"user_id":"16199","publication_identifier":{"eissn":["2475-9953"]},"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"_id":"10014","title":"Quasiparticle and excitonic effects in the optical response of KNbO3","volume":3,"issue":"5","publication_status":"published","isi":"1","ddc":["530"],"file":[{"file_name":"PhysRevMaterials.3.054401.pdf","file_size":1949504,"date_updated":"2020-08-30T14:34:33Z","file_id":"18465","title":"Quasiparticle and excitonic effects in the optical response of KNbO3","relation":"main_file","content_type":"application/pdf","access_level":"open_access","creator":"schindlm","date_created":"2020-08-27T19:05:54Z","description":"© 2019 American Physical Society"}],"doi":"10.1103/PhysRevMaterials.3.054401","article_number":"054401","quality_controlled":"1","abstract":[{"lang":"eng","text":"The cubic, tetragonal, and orthorhombic phase of potassium niobate (KNbO3) are studied based on density-functional theory. Starting from the relaxed atomic geometries, we analyze the influence of self-energy corrections on the electronic band structure within the GW approximation. We find that quasiparticle shifts widen the direct (indirect) band gap by 1.21 (1.44), 1.58 (1.55), and 1.67 (1.64) eV for the cubic, tetragonal, and orthorhombic phase, respectively. By solving the Bethe-Salpeter equation, we obtain the linear dielectric function with excitonic and local-field effects, which turn out to be essential for good agreement with experimental data. From our results, we extract an exciton binding energy of 0.6, 0.5, and 0.5 eV for the cubic, tetragonal, and orthorhombic phase, respectively. Furthermore, we investigate the nonlinear second-harmonic generation (SHG) both theoretically and experimentally. The frequency-dependent second-order polarization tensor of orthorhombic KNbO3 is measured for incoming photon energies between 1.2 and 1.6 eV. In addition, calculations within the independent-(quasi)particle approximation are performed for the tetragonal and orthorhombic phase. The novel experimental data are in excellent agreement with the quasiparticle calculations and resolve persistent discrepancies between earlier experimental measurements and ab initio results reported in the literature."}],"oa":"1","has_accepted_license":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-05-29T06:55:29Z","file_date_updated":"2020-08-30T14:34:33Z"}