{"quality_controlled":"1","language":[{"iso":"eng"}],"isi":"1","publication":"Physical Review Materials","_id":"10021","status":"public","article_type":"original","year":"2017","user_id":"458","article_number":"034401","citation":{"bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>}, number={3034401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 3, 2017.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(3). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</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). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(3). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>","mla":"Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 3 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>."},"ddc":["530"],"publisher":"American Physical Society","oa":"1","type":"journal_article","file":[{"date_created":"2020-08-27T19:39:54Z","file_id":"18467","access_level":"open_access","content_type":"application/pdf","file_name":"PhysRevMaterials.1.034401.pdf","date_updated":"2020-08-30T14:36:11Z","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","description":"© 2017 American Physical Society","relation":"main_file","file_size":708075,"creator":"schindlm"}],"intvolume":"         1","issue":"3","date_updated":"2022-01-06T06:51:35Z","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","abstract":[{"lang":"eng","text":"The optical properties of pristine and titanium-doped LiNbO3 are modeled from first principles. The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity."}],"related_material":{"record":[{"id":"13410","status":"public","relation":"other"}]},"file_date_updated":"2020-08-30T14:36:11Z","date_created":"2019-05-29T07:42:33Z","doi":"10.1103/PhysRevMaterials.1.034401","external_id":{"isi":["000416562300001"]},"publication_status":"published","author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","orcid":"0000-0002-2717-5076"},{"id":"458","first_name":"Arno","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"}],"publication_identifier":{"issn":["2475-9953"]},"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":"TRR 142 - Subproject B3","_id":"68"}],"has_accepted_license":"1","volume":1,"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}]}