{"article_type":"original","date_updated":"2022-01-06T06:51:39Z","type":"journal_article","publication":"Physica Status Solidi C","conference":{"start_date":"2009-07-05","end_date":"2009-07-10","location":"Weimar","name":"12th International Conference on the Formation of Semiconductor Interfaces"},"language":[{"iso":"eng"}],"user_id":"458","external_id":{"isi":["000284313000057"]},"citation":{"ieee":"C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” <i>Physica Status Solidi C</i>, vol. 7, no. 2, pp. 362–365, 2010.","mla":"Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?” <i>Physica Status Solidi C</i>, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>.","bibtex":"@article{Thierfelder_Sanna_Schindlmayr_Schmidt_2010, title={Do we know the band gap of lithium niobate?}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>}, number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Thierfelder, Christian and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2010}, pages={362–365} }","ama":"Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap of lithium niobate? <i>Physica Status Solidi C</i>. 2010;7(2):362-365. doi:<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>","chicago":"Thierfelder, Christian, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Do We Know the Band Gap of Lithium Niobate?” <i>Physica Status Solidi C</i> 7, no. 2 (2010): 362–65. <a href=\"https://doi.org/10.1002/pssc.200982473\">https://doi.org/10.1002/pssc.200982473</a>.","apa":"Thierfelder, C., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2010). Do we know the band gap of lithium niobate? <i>Physica Status Solidi C</i>, <i>7</i>(2), 362–365. <a href=\"https://doi.org/10.1002/pssc.200982473\">https://doi.org/10.1002/pssc.200982473</a>","short":"C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365."},"_id":"13573","title":"Do we know the band gap of lithium niobate?","department":[{"_id":"295"},{"_id":"296"}],"publication_identifier":{"issn":["1862-6351"],"eissn":["1610-1642"]},"volume":7,"author":[{"full_name":"Thierfelder, Christian","last_name":"Thierfelder","first_name":"Christian"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publisher":"Wiley-VCH","status":"public","intvolume":"         7","year":"2010","page":"362-365","file":[{"content_type":"application/pdf","access_level":"closed","title":"Do we know the band gap of lithium niobate?","relation":"main_file","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","date_created":"2020-08-28T14:39:40Z","creator":"schindlm","file_id":"18583","date_updated":"2020-08-30T15:07:56Z","file_size":212674,"file_name":"pssc.200982473.pdf"}],"doi":"10.1002/pssc.200982473","publication_status":"published","issue":"2","isi":"1","ddc":["530"],"date_created":"2019-10-01T09:18:29Z","file_date_updated":"2020-08-30T15:07:56Z","quality_controlled":"1","abstract":[{"lang":"eng","text":"Given the vast range of lithium niobate (LiNbO3) applications, the knowledge about its electronic and optical properties is surprisingly limited. The direct band gap of 3.7 eV for the ferroelectric phase – frequently cited in the literature – is concluded from optical experiments. Recent theoretical investigations show that the electronic band‐structure and optical properties are very sensitive to quasiparticle and electron‐hole attraction effects, which were included using the GW approximation for the electron self‐energy and the Bethe‐Salpeter equation respectively, both based on a model screening function. The calculated fundamental gap was found to be at least 1 eV larger than the experimental value. To resolve this discrepancy we performed first‐principles GW calculations for lithium niobate using the full‐potential linearized augmented plane‐wave (FLAPW) method. Thereby we use the parameter‐free random phase approximation for a realistic description of the nonlocal and energydependent screening. This leads to a band gap of about 4.7 (4.2) eV for ferro(para)‐electric lithium niobate."}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"has_accepted_license":"1"}