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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"}],"publication":"Journal of Physics: Materials","doi":"10.1088/2515-7639/ab29ba","language":[{"iso":"eng"}],"intvolume":" 2","article_type":"original","date_updated":"2023-04-21T11:36:12Z","publication_status":"published","author":[{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261"},{"full_name":"Bocchini, Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana","id":"58349"},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","id":"171"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"}],"publication_identifier":{"eissn":["2515-7639"]},"title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","year":"2019"},{"publication":"Journal of Physics: Condensed Matter","date_created":"2019-09-20T12:22:27Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"type":"journal_article","author":[{"first_name":"Adriana","last_name":"Bocchini","orcid":"https://orcid.org/0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349"},{"full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej","id":"23261"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"year":"2019","title":"Oxygen and potassium vacancies in KTP calculated from first principles","intvolume":" 31","date_updated":"2023-04-21T11:37:48Z","publication_status":"published","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1"}],"doi":"10.1088/1361-648x/ab295c","citation":{"short":"A. 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