{"quality_controlled":"1","abstract":[{"text":"Polarons in dielectric crystals play a crucial role for applications in integrated electronics and optoelectronics. In this work, we use density-functional theory and Green's function methods to explore the microscopic structure and spectroscopic signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations and the comparison of calculated electron paramagnetic resonance data with available measurements reveal the formation of bound \r\npolarons at Nb_Li antisite defects with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation energies further indicate that (bi)polarons may form not only at \r\nNb_Li antisites but also at structures where the antisite Nb atom moves into a neighboring empty oxygen octahedron. Based on these structure models, and on the calculated charge-transition levels and potential-energy barriers, we propose two mechanisms for the optical and thermal splitting of bipolarons, which provide a natural explanation for the reported two-path recombination of bipolarons. Optical-response calculations based on the Bethe-Salpeter equation, in combination with available experimental data and new measurements of the optical absorption spectrum, further corroborate the geometries proposed here for free and defect-bound (bi)polarons.","lang":"eng"}],"oa":"1","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"has_accepted_license":"1","date_created":"2020-09-09T09:35:21Z","file_date_updated":"2020-10-02T07:37:24Z","publication_status":"published","issue":"4","isi":"1","ddc":["530"],"file":[{"file_name":"PhysRevResearch.2.043002.pdf","file_size":1955183,"date_updated":"2020-10-02T07:37:24Z","file_id":"19843","relation":"main_file","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","content_type":"application/pdf","access_level":"open_access","creator":"schindlm","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2020-10-02T07:27:38Z"}],"doi":"10.1103/PhysRevResearch.2.043002","article_number":"043002","publisher":"American Physical Society","author":[{"full_name":"Schmidt, Falko","last_name":"Schmidt","id":"35251","orcid":"0000-0002-5071-5528","first_name":"Falko"},{"id":"77566","last_name":"Kozub","full_name":"Kozub, Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201","first_name":"Agnieszka L."},{"full_name":"Biktagirov, Timur","last_name":"Biktagirov","id":"65612","first_name":"Timur"},{"orcid":"https://orcid.org/0000-0002-5693-3083","first_name":"Christof","full_name":"Eigner, Christof","last_name":"Eigner","id":"13244"},{"id":"26263","last_name":"Silberhorn","full_name":"Silberhorn, Christine","first_name":"Christine"},{"last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","orcid":"0000-0002-4855-071X"},{"last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"orcid":"0000-0002-4476-223X","first_name":"Uwe","id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"}],"status":"public","intvolume":"         2","year":"2020","user_id":"16199","external_id":{"isi":["000604206300002"]},"citation":{"apa":"Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., &#38; Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. <i>Physical Review Research</i>, <i>2</i>(4), Article 043002. <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">https://doi.org/10.1103/PhysRevResearch.2.043002</a>","ieee":"F. Schmidt <i>et al.</i>, “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” <i>Physical Review Research</i>, vol. 2, no. 4, Art. no. 043002, 2020, doi: <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>.","mla":"Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” <i>Physical Review Research</i>, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>.","ama":"Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. <i>Physical Review Research</i>. 2020;2(4). doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>","short":"F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","chicago":"Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” <i>Physical Review Research</i> 2, no. 4 (2020). <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">https://doi.org/10.1103/PhysRevResearch.2.043002</a>.","bibtex":"@article{Schmidt_Kozub_Biktagirov_Eigner_Silberhorn_Schindlmayr_Schmidt_Gerstmann_2020, title={Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>}, number={4043002}, journal={Physical Review Research}, publisher={American Physical Society}, author={Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }"},"title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","_id":"19190","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"publication_identifier":{"eissn":["2643-1564"]},"volume":2,"language":[{"iso":"eng"}],"article_type":"original","type":"journal_article","date_updated":"2023-04-20T16:06:21Z","publication":"Physical Review Research"}