{"author":[{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468","first_name":"Wolf Gero"},{"orcid":"0000-0002-4855-071X","id":"458","first_name":"Arno","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"}],"publication_identifier":{"eissn":["2475-9953"]},"date_created":"2019-09-20T11:54:25Z","doi":"10.1103/PhysRevMaterials.1.054406","external_id":{"isi":["000416586100003"]},"publication_status":"published","file_date_updated":"2020-08-30T14:38:50Z","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"}],"volume":1,"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"has_accepted_license":"1","date_updated":"2022-01-06T06:51:35Z","intvolume":"         1","issue":"5","file":[{"creator":"schindlm","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","description":"© 2017 American Physical Society","relation":"main_file","file_size":1417182,"file_name":"PhysRevMaterials.1.054406.pdf","date_updated":"2020-08-30T14:38:50Z","date_created":"2020-08-27T19:43:49Z","access_level":"open_access","file_id":"18468","content_type":"application/pdf"}],"abstract":[{"lang":"eng","text":"The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples."}],"title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","year":"2017","user_id":"458","article_type":"original","_id":"13416","status":"public","publisher":"American Physical Society","type":"journal_article","oa":"1","citation":{"ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017.","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>}, number={5054406}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(5). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>.","mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>."},"article_number":"054406","ddc":["530"],"isi":"1","language":[{"iso":"eng"}],"quality_controlled":"1","publication":"Physical Review Materials"}