[{"external_id":{"isi":["000284313000057"]},"citation":{"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>.","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>","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} }","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>","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, 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>.","short":"C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365."},"isi":"1","file_date_updated":"2020-08-30T15:07:56Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","_id":"13573","publisher":"Wiley-VCH","page":"362-365","volume":7,"ddc":["530"],"user_id":"16199","conference":{"end_date":"2009-07-10","start_date":"2009-07-05","name":"12th International Conference on the Formation of Semiconductor Interfaces","location":"Weimar"},"status":"public","has_accepted_license":"1","date_created":"2019-10-01T09:18:29Z","file":[{"description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","date_created":"2020-08-28T14:39:40Z","creator":"schindlm","title":"Do we know the band gap of lithium niobate?","file_id":"18583","content_type":"application/pdf","relation":"main_file","date_updated":"2020-08-30T15:07:56Z","file_name":"pssc.200982473.pdf","access_level":"closed","file_size":212674}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"170"}],"type":"journal_article","issue":"2","publication":"Physica Status Solidi C","abstract":[{"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.","lang":"eng"}],"language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982473","author":[{"full_name":"Thierfelder, Christian","first_name":"Christian","last_name":"Thierfelder"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","id":"458"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"eissn":["1610-1642"],"issn":["1862-6351"]},"year":"2010","title":"Do we know the band gap of lithium niobate?","intvolume":"         7","article_type":"original","date_updated":"2025-12-05T13:01:45Z","publication_status":"published"},{"language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982470","year":"2010","title":"Electronic structure and effective masses in strained silicon","publication_identifier":{"issn":["1862-6351"],"eissn":["1610-1642"]},"author":[{"full_name":"Bouhassoune, Mohammed","last_name":"Bouhassoune","first_name":"Mohammed"},{"id":"458","orcid":"0000-0002-4855-071X","first_name":"Arno","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno"}],"date_updated":"2025-12-16T08:10:05Z","publication_status":"published","intvolume":"         7","article_type":"original","file":[{"date_created":"2020-08-28T14:38:30Z","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","creator":"schindlm","file_id":"18582","content_type":"application/pdf","title":"Electronic structure and effective masses in strained silicon","file_name":"pssc.200982470.pdf","access_level":"closed","file_size":118792,"relation":"main_file","date_updated":"2020-08-30T15:13:32Z"}],"date_created":"2020-08-28T11:35:38Z","type":"journal_article","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"issue":"2","publication":"Physica Status Solidi C","abstract":[{"lang":"eng","text":"The structural and electronic properties of strained silicon are investigated quantitatively with ab initio computational methods. For this purpose we combine densityfunctional theory within the local‐density approximation and the GW approximation for the electronic self‐energy. From the variation of the total energy as a function of applied strain we obtain the elastic constants, Poisson ratios and related structural parameters, taking a possible internal relaxation fully into account. For biaxial tensile strain in the (001) and (111) planes we then investigate the effects on the electronic band structure. These strain configurations occur in epitaxial silicon films grown on SiGe templates along different crystallographic directions.\r\nThe tetragonal deformation resulting from (001) strain induces a valley splitting that removes the sixfold degeneracy of the conduction‐band minimum. Furthermore, strain in any direction causes the band structure to warp. We present quantitative results for the electron effective mass, derived from the curvature of the conduction band, as a function of strain and discuss the implications for the mobility of the charge carriers. The inclusion of proper self‐energy corrections within the GW approximation in our work not only yields band gaps in much better agreement with experimental measurements than the localdensity approximation, but also predicts slightly larger electron effective masses."}],"page":"460-463","publisher":"Wiley-VCH","_id":"18562","ddc":["530"],"user_id":"16199","volume":7,"status":"public","conference":{"end_date":"2009-07-10","location":"Weimar","name":"12th International Conference on the Formation of Semiconductor Interfaces","start_date":"2009-07-05"},"has_accepted_license":"1","external_id":{"isi":["000284313000081"]},"file_date_updated":"2020-08-30T15:13:32Z","isi":"1","citation":{"mla":"Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and Effective Masses in Strained Silicon.” <i>Physica Status Solidi C</i>, vol. 7, no. 2, Wiley-VCH, 2010, pp. 460–63, doi:<a href=\"https://doi.org/10.1002/pssc.200982470\">10.1002/pssc.200982470</a>.","bibtex":"@article{Bouhassoune_Schindlmayr_2010, title={Electronic structure and effective masses in strained silicon}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982470\">10.1002/pssc.200982470</a>}, number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Bouhassoune, Mohammed and Schindlmayr, Arno}, year={2010}, pages={460–463} }","ama":"Bouhassoune M, Schindlmayr A. Electronic structure and effective masses in strained silicon. <i>Physica Status Solidi C</i>. 2010;7(2):460-463. doi:<a href=\"https://doi.org/10.1002/pssc.200982470\">10.1002/pssc.200982470</a>","ieee":"M. Bouhassoune and A. Schindlmayr, “Electronic structure and effective masses in strained silicon,” <i>Physica Status Solidi C</i>, vol. 7, no. 2, pp. 460–463, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982470\">10.1002/pssc.200982470</a>.","apa":"Bouhassoune, M., &#38; Schindlmayr, A. (2010). Electronic structure and effective masses in strained silicon. <i>Physica Status Solidi C</i>, <i>7</i>(2), 460–463. <a href=\"https://doi.org/10.1002/pssc.200982470\">https://doi.org/10.1002/pssc.200982470</a>","short":"M. Bouhassoune, A. Schindlmayr, Physica Status Solidi C 7 (2010) 460–463.","chicago":"Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and Effective Masses in Strained Silicon.” <i>Physica Status Solidi C</i> 7, no. 2 (2010): 460–63. <a href=\"https://doi.org/10.1002/pssc.200982470\">https://doi.org/10.1002/pssc.200982470</a>."},"quality_controlled":"1"}]