[{"status":"public","has_accepted_license":"1","publisher":"IOP Publishing","_id":"26627","funded_apc":"1","volume":5,"user_id":"16199","ddc":["530"],"isi":"1","citation":{"mla":"Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>.","ama":"Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. <i>Journal of Physics: Materials</i>. 2022;5(1). doi:<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>","bibtex":"@article{Neufeld_Schindlmayr_Schmidt_2022, title={Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4}, volume={5}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>}, number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022} }","apa":"Neufeld, S., Schindlmayr, A., &#38; Schmidt, W. G. (2022). Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. <i>Journal of Physics: Materials</i>, <i>5</i>(1), Article 015002. <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">https://doi.org/10.1088/2515-7639/ac3384</a>","ieee":"S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, Art. no. 015002, 2022, doi: <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>.","chicago":"Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” <i>Journal of Physics: Materials</i> 5, no. 1 (2022). <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">https://doi.org/10.1088/2515-7639/ac3384</a>.","short":"S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022)."},"file_date_updated":"2021-11-22T17:57:00Z","project":[{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"}],"quality_controlled":"1","external_id":{"isi":["000721060500001"]},"oa":"1","author":[{"full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej","id":"23261"},{"id":"458","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"publication_identifier":{"eissn":["2515-7639"]},"year":"2022","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","article_type":"original","intvolume":"         5","publication_status":"published","date_updated":"2023-04-20T14:01:16Z","language":[{"iso":"eng"}],"article_number":"015002","doi":"10.1088/2515-7639/ac3384","publication":"Journal of Physics: Materials","issue":"1","abstract":[{"text":"Many-body perturbation theory based on density-functional theory calculations is used to determine the quasiparticle band structures and the dielectric functions of the isomorphic ferroelectrics rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenide (KTiOAsO4). Self-energy corrections of more than 2 eV are found to widen the transport band gaps of both materials considerably to 5.3 and 5.2 eV, respectively. At the same time, both materials are characterized by strong exciton binding energies of 1.4 and 1.5 eV, respectively. The solution of the Bethe-Salpeter equation based on the quasiparticle energies results in onsets of the optical absorption within the range of the measured data.","lang":"eng"}],"date_created":"2021-10-20T13:00:04Z","file":[{"creator":"schindlm","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2021-11-22T17:57:00Z","date_updated":"2021-11-22T17:57:00Z","relation":"main_file","access_level":"open_access","file_size":2687065,"file_name":"Neufeld_2022_J._Phys._Mater._5_015002.pdf","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","content_type":"application/pdf","file_id":"27705"}],"department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"type":"journal_article"},{"status":"public","has_accepted_license":"1","publisher":"IOP Publishing","_id":"13365","page":"045003","volume":2,"user_id":"171","ddc":["530"],"isi":"1","citation":{"bibtex":"@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2019}, pages={045003} }","ama":"Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>. 2019;2:045003. doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>","mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i>, vol. 2, IOP Publishing, 2019, p. 045003, doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","short":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.","chicago":"Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i> 2 (2019): 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>.","ieee":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” <i>Journal of Physics: Materials</i>, vol. 2, p. 045003, 2019, doi: <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","apa":"Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>, <i>2</i>, 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>"},"file_date_updated":"2020-08-30T14:29:27Z","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"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","external_id":{"isi":["000560410300003"]},"oa":"1","author":[{"id":"23261","full_name":"Neufeld, Sergej","first_name":"Sergej","last_name":"Neufeld"},{"first_name":"Adriana","last_name":"Bocchini","orcid":"https://orcid.org/0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349"},{"orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"eissn":["2515-7639"]},"title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","year":"2019","article_type":"original","intvolume":"         2","publication_status":"published","date_updated":"2023-04-21T11:36:12Z","language":[{"iso":"eng"}],"doi":"10.1088/2515-7639/ab29ba","publication":"Journal of Physics: Materials","abstract":[{"text":"The KTiOPO4 (KTP) band structure and dielectric function are calculated on various levels of theory starting from density-functional calculations. Within the independent-particle approximation an electronic transport gap of 2.97 eV is obtained that widens to about 5.23 eV when quasiparticle effects are included using the GW approximation. The optical response is shown to be strongly anisotropic due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii) their anisotropic distribution along the [001] and [100] directions. In addition, excitonic effects are very important: The solution of the Bethe–Salpeter equation indicates exciton binding energies of the order of 1.5 eV. Calculations that include both quasiparticle and excitonic effects are in good agreement with the measured reflectivity.","lang":"eng"}],"date_created":"2019-09-19T14:34:16Z","file":[{"date_created":"2020-08-28T09:07:18Z","description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","creator":"schindlm","content_type":"application/pdf","file_id":"18535","title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","access_level":"open_access","file_size":1481174,"file_name":"Neufeld_2019_J._Phys._Mater._2_045003.pdf","date_updated":"2020-08-30T14:29:27Z","relation":"main_file"}],"department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"type":"journal_article"}]