[{"author":[{"first_name":"L. S.","full_name":"dos Santos, L. S.","last_name":"dos Santos"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"}],"date_created":"2019-10-01T09:03:18Z","volume":84,"date_updated":"2025-12-05T10:42:56Z","doi":"10.1103/physrevb.84.115201","title":"Group-VII point defects in ZnSe","issue":"11","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"citation":{"bibtex":"@article{dos Santos_Schmidt_Rauls_2011, title={Group-VII point defects in ZnSe}, volume={84}, DOI={<a href=\"https://doi.org/10.1103/physrevb.84.115201\">10.1103/physrevb.84.115201</a>}, number={11}, journal={Physical Review B}, author={dos Santos, L. S. and Schmidt, Wolf Gero and Rauls, E.}, year={2011} }","short":"L.S. dos Santos, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).","mla":"dos Santos, L. S., et al. “Group-VII Point Defects in ZnSe.” <i>Physical Review B</i>, vol. 84, no. 11, 2011, doi:<a href=\"https://doi.org/10.1103/physrevb.84.115201\">10.1103/physrevb.84.115201</a>.","apa":"dos Santos, L. S., Schmidt, W. G., &#38; Rauls, E. (2011). Group-VII point defects in ZnSe. <i>Physical Review B</i>, <i>84</i>(11). <a href=\"https://doi.org/10.1103/physrevb.84.115201\">https://doi.org/10.1103/physrevb.84.115201</a>","chicago":"Santos, L. S. dos, Wolf Gero Schmidt, and E. Rauls. “Group-VII Point Defects in ZnSe.” <i>Physical Review B</i> 84, no. 11 (2011). <a href=\"https://doi.org/10.1103/physrevb.84.115201\">https://doi.org/10.1103/physrevb.84.115201</a>.","ieee":"L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in ZnSe,” <i>Physical Review B</i>, vol. 84, no. 11, 2011, doi: <a href=\"https://doi.org/10.1103/physrevb.84.115201\">10.1103/physrevb.84.115201</a>.","ama":"dos Santos LS, Schmidt WG, Rauls E. Group-VII point defects in ZnSe. <i>Physical Review B</i>. 2011;84(11). doi:<a href=\"https://doi.org/10.1103/physrevb.84.115201\">10.1103/physrevb.84.115201</a>"},"intvolume":"        84","year":"2011","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13564","language":[{"iso":"eng"}],"type":"journal_article","publication":"Physical Review B","status":"public"},{"doi":"10.1103/physrevb.83.054112","title":"Barium titanate ground- and excited-state properties from first-principles calculations","volume":83,"author":[{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"last_name":"Thierfelder","full_name":"Thierfelder, C.","first_name":"C."},{"first_name":"S.","full_name":"Wippermann, S.","last_name":"Wippermann"},{"full_name":"Sinha, T. P.","last_name":"Sinha","first_name":"T. P."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"date_created":"2019-10-15T07:20:17Z","date_updated":"2025-12-16T07:41:16Z","intvolume":"        83","citation":{"bibtex":"@article{Sanna_Thierfelder_Wippermann_Sinha_Schmidt_2011, title={Barium titanate ground- and excited-state properties from first-principles calculations}, volume={83}, DOI={<a href=\"https://doi.org/10.1103/physrevb.83.054112\">10.1103/physrevb.83.054112</a>}, number={5}, journal={Physical Review B}, author={Sanna, S. and Thierfelder, C. and Wippermann, S. and Sinha, T. P. and Schmidt, Wolf Gero}, year={2011} }","mla":"Sanna, S., et al. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.” <i>Physical Review B</i>, vol. 83, no. 5, 2011, doi:<a href=\"https://doi.org/10.1103/physrevb.83.054112\">10.1103/physrevb.83.054112</a>.","short":"S. Sanna, C. Thierfelder, S. Wippermann, T.P. Sinha, W.G. Schmidt, Physical Review B 83 (2011).","apa":"Sanna, S., Thierfelder, C., Wippermann, S., Sinha, T. P., &#38; Schmidt, W. G. (2011). Barium titanate ground- and excited-state properties from first-principles calculations. <i>Physical Review B</i>, <i>83</i>(5). <a href=\"https://doi.org/10.1103/physrevb.83.054112\">https://doi.org/10.1103/physrevb.83.054112</a>","ama":"Sanna S, Thierfelder C, Wippermann S, Sinha TP, Schmidt WG. Barium titanate ground- and excited-state properties from first-principles calculations. <i>Physical Review B</i>. 2011;83(5). doi:<a href=\"https://doi.org/10.1103/physrevb.83.054112\">10.1103/physrevb.83.054112</a>","chicago":"Sanna, S., C. Thierfelder, S. Wippermann, T. P. Sinha, and Wolf Gero Schmidt. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.” <i>Physical Review B</i> 83, no. 5 (2011). <a href=\"https://doi.org/10.1103/physrevb.83.054112\">https://doi.org/10.1103/physrevb.83.054112</a>.","ieee":"S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “Barium titanate ground- and excited-state properties from first-principles calculations,” <i>Physical Review B</i>, vol. 83, no. 5, 2011, doi: <a href=\"https://doi.org/10.1103/physrevb.83.054112\">10.1103/physrevb.83.054112</a>."},"year":"2011","issue":"5","publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","language":[{"iso":"eng"}],"funded_apc":"1","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13825","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication":"Physical Review B","type":"journal_article"},{"publication":"IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control","type":"journal_article","status":"public","_id":"13823","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"290"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","funded_apc":"1","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0885-3010"]},"publication_status":"published","issue":"9","year":"2011","page":"1751-1756","intvolume":"        58","citation":{"chicago":"Sanna, S., Gerhard Berth, W. Hahn, A. Widhalm, Artur Zrenner, and Wolf Gero Schmidt. “Vibrational Properties of the LiNbO3 Z-Surfaces.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i> 58, no. 9 (2011): 1751–56. <a href=\"https://doi.org/10.1109/tuffc.2011.2012\">https://doi.org/10.1109/tuffc.2011.2012</a>.","ieee":"S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, vol. 58, no. 9, pp. 1751–1756, 2011, doi: <a href=\"https://doi.org/10.1109/tuffc.2011.2012\">10.1109/tuffc.2011.2012</a>.","ama":"Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Vibrational properties of the LiNbO3 z-surfaces. <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>. 2011;58(9):1751-1756. doi:<a href=\"https://doi.org/10.1109/tuffc.2011.2012\">10.1109/tuffc.2011.2012</a>","apa":"Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., &#38; Schmidt, W. G. (2011). Vibrational properties of the LiNbO3 z-surfaces. <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, <i>58</i>(9), 1751–1756. <a href=\"https://doi.org/10.1109/tuffc.2011.2012\">https://doi.org/10.1109/tuffc.2011.2012</a>","mla":"Sanna, S., et al. “Vibrational Properties of the LiNbO3 Z-Surfaces.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, vol. 58, no. 9, 2011, pp. 1751–56, doi:<a href=\"https://doi.org/10.1109/tuffc.2011.2012\">10.1109/tuffc.2011.2012</a>.","short":"S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 58 (2011) 1751–1756.","bibtex":"@article{Sanna_Berth_Hahn_Widhalm_Zrenner_Schmidt_2011, title={Vibrational properties of the LiNbO3 z-surfaces}, volume={58}, DOI={<a href=\"https://doi.org/10.1109/tuffc.2011.2012\">10.1109/tuffc.2011.2012</a>}, number={9}, journal={IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control}, author={Sanna, S. and Berth, Gerhard and Hahn, W. and Widhalm, A. and Zrenner, Artur and Schmidt, Wolf Gero}, year={2011}, pages={1751–1756} }"},"date_updated":"2025-12-16T07:51:55Z","volume":58,"date_created":"2019-10-15T07:12:33Z","author":[{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"first_name":"Gerhard","last_name":"Berth","full_name":"Berth, Gerhard","id":"53"},{"full_name":"Hahn, W.","last_name":"Hahn","first_name":"W."},{"last_name":"Widhalm","full_name":"Widhalm, A.","first_name":"A."},{"orcid":"0000-0002-5190-0944","last_name":"Zrenner","full_name":"Zrenner, Artur","id":"606","first_name":"Artur"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"title":"Vibrational properties of the LiNbO3 z-surfaces","doi":"10.1109/tuffc.2011.2012"},{"publication":"Ferroelectrics","type":"journal_article","abstract":[{"lang":"eng","text":"The vibrational properties of the LiNbO3 (0001) surfaces have been investigated both from first principles and with Raman spectroscopy measurements. Firstly, the phonon modes of bulk and of the (0001) surface are calculated by means of the density functional theory. Our calculations reveal the existence of localised vibrational modes both at the positive and at the negative surface. The surface vibrations are found at energies above and within the bulk bands. Phonon modes localised at the positive and at the negative surface differ substantially. In a second step, the Raman spectra of LiNbO3 bulk and of the two surfaces have been measured. Raman spectroscopy is shown to be sensitive to differences between bulk and surface and between positive and negative surface. The calculated and measured frequencies are in agreement within the error of the method."}],"status":"public","_id":"4543","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","article_type":"original","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0015-0193","1563-5112"]},"publication_status":"published","issue":"1","year":"2011","page":"1-8","intvolume":"       419","citation":{"ieee":"S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,” <i>Ferroelectrics</i>, vol. 419, no. 1, pp. 1–8, 2011, doi: <a href=\"https://doi.org/10.1080/00150193.2011.594396\">10.1080/00150193.2011.594396</a>.","chicago":"Sanna, S., Gerhard Berth, W. Hahn, A. Widhalm, Artur Zrenner, and Wolf Gero Schmidt. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” <i>Ferroelectrics</i> 419, no. 1 (2011): 1–8. <a href=\"https://doi.org/10.1080/00150193.2011.594396\">https://doi.org/10.1080/00150193.2011.594396</a>.","ama":"Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Localised Phonon Modes at LiNbO3(0001) Surfaces. <i>Ferroelectrics</i>. 2011;419(1):1-8. doi:<a href=\"https://doi.org/10.1080/00150193.2011.594396\">10.1080/00150193.2011.594396</a>","apa":"Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., &#38; Schmidt, W. G. (2011). Localised Phonon Modes at LiNbO3(0001) Surfaces. <i>Ferroelectrics</i>, <i>419</i>(1), 1–8. <a href=\"https://doi.org/10.1080/00150193.2011.594396\">https://doi.org/10.1080/00150193.2011.594396</a>","bibtex":"@article{Sanna_Berth_Hahn_Widhalm_Zrenner_Schmidt_2011, title={Localised Phonon Modes at LiNbO3(0001) Surfaces}, volume={419}, DOI={<a href=\"https://doi.org/10.1080/00150193.2011.594396\">10.1080/00150193.2011.594396</a>}, number={1}, journal={Ferroelectrics}, publisher={Informa UK Limited}, author={Sanna, S. and Berth, Gerhard and Hahn, W. and Widhalm, A. and Zrenner, Artur and Schmidt, Wolf Gero}, year={2011}, pages={1–8} }","mla":"Sanna, S., et al. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” <i>Ferroelectrics</i>, vol. 419, no. 1, Informa UK Limited, 2011, pp. 1–8, doi:<a href=\"https://doi.org/10.1080/00150193.2011.594396\">10.1080/00150193.2011.594396</a>.","short":"S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, Ferroelectrics 419 (2011) 1–8."},"date_updated":"2025-12-16T11:29:20Z","publisher":"Informa UK Limited","volume":419,"date_created":"2018-09-20T11:26:53Z","author":[{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."},{"first_name":"Gerhard","last_name":"Berth","id":"53","full_name":"Berth, Gerhard"},{"first_name":"W.","full_name":"Hahn, W.","last_name":"Hahn"},{"first_name":"A.","full_name":"Widhalm, A.","last_name":"Widhalm"},{"first_name":"Artur","id":"606","full_name":"Zrenner, Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"title":"Localised Phonon Modes at LiNbO3(0001) Surfaces","doi":"10.1080/00150193.2011.594396"},{"page":"133-136","intvolume":"         7","citation":{"bibtex":"@article{Wippermann_Schmidt_Bechstedt_Chandola_Hinrichs_Gensch_Esser_Fleischer_McGilp_2010, title={Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982413\">10.1002/pssc.200982413</a>}, number={2}, journal={physica status solidi (c)}, author={Wippermann, S. and Schmidt, Wolf Gero and Bechstedt, F. and Chandola, S. and Hinrichs, K. and Gensch, M. and Esser, N. and Fleischer, K. and McGilp, J. F.}, year={2010}, pages={133–136} }","short":"S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (c) 7 (2010) 133–136.","mla":"Wippermann, S., et al. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 133–36, doi:<a href=\"https://doi.org/10.1002/pssc.200982413\">10.1002/pssc.200982413</a>.","apa":"Wippermann, S., Schmidt, W. G., Bechstedt, F., Chandola, S., Hinrichs, K., Gensch, M., Esser, N., Fleischer, K., &#38; McGilp, J. F. (2010). Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 133–136. <a href=\"https://doi.org/10.1002/pssc.200982413\">https://doi.org/10.1002/pssc.200982413</a>","ama":"Wippermann S, Schmidt WG, Bechstedt F, et al. Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. <i>physica status solidi (c)</i>. 2010;7(2):133-136. doi:<a href=\"https://doi.org/10.1002/pssc.200982413\">10.1002/pssc.200982413</a>","ieee":"S. Wippermann <i>et al.</i>, “Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 133–136, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982413\">10.1002/pssc.200982413</a>.","chicago":"Wippermann, S., Wolf Gero Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, and J. F. McGilp. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 133–36. <a href=\"https://doi.org/10.1002/pssc.200982413\">https://doi.org/10.1002/pssc.200982413</a>."},"year":"2010","issue":"2","publication_identifier":{"issn":["1862-6351","1610-1642"]},"publication_status":"published","doi":"10.1002/pssc.200982413","title":"Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles","volume":7,"date_created":"2019-10-01T14:34:59Z","author":[{"full_name":"Wippermann, S.","last_name":"Wippermann","first_name":"S."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Bechstedt","full_name":"Bechstedt, F.","first_name":"F."},{"first_name":"S.","last_name":"Chandola","full_name":"Chandola, S."},{"first_name":"K.","full_name":"Hinrichs, K.","last_name":"Hinrichs"},{"first_name":"M.","last_name":"Gensch","full_name":"Gensch, M."},{"first_name":"N.","full_name":"Esser, N.","last_name":"Esser"},{"first_name":"K.","full_name":"Fleischer, K.","last_name":"Fleischer"},{"first_name":"J. F.","last_name":"McGilp","full_name":"McGilp, J. F."}],"date_updated":"2025-12-05T12:45:21Z","status":"public","publication":"physica status solidi (c)","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13581","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"intvolume":"         7","page":"362-365","citation":{"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>.","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>.","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>","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.","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} }","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>."},"has_accepted_license":"1","publication_identifier":{"eissn":["1610-1642"],"issn":["1862-6351"]},"publication_status":"published","conference":{"location":"Weimar","end_date":"2009-07-10","start_date":"2009-07-05","name":"12th International Conference on the Formation of Semiconductor Interfaces"},"doi":"10.1002/pssc.200982473","date_updated":"2025-12-05T13:01:45Z","volume":7,"author":[{"first_name":"Christian","full_name":"Thierfelder, Christian","last_name":"Thierfelder"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"status":"public","type":"journal_article","isi":"1","article_type":"original","file_date_updated":"2020-08-30T15:07:56Z","_id":"13573","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"170"}],"user_id":"16199","year":"2010","quality_controlled":"1","issue":"2","title":"Do we know the band gap of lithium niobate?","publisher":"Wiley-VCH","date_created":"2019-10-01T09:18:29Z","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."}],"file":[{"relation":"main_file","date_created":"2020-08-28T14:39:40Z","date_updated":"2020-08-30T15:07:56Z","access_level":"closed","file_id":"18583","title":"Do we know the band gap of lithium niobate?","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","content_type":"application/pdf","creator":"schindlm","file_name":"pssc.200982473.pdf","file_size":212674}],"publication":"Physica Status Solidi C","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000284313000057"]}},{"status":"public","type":"journal_article","publication":"physica status solidi (c)","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13574","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"year":"2010","citation":{"apa":"Gerstmann, U., Rohrmüller, M., Mauri, F., &#38; Schmidt, W. G. (2010). Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 157–160. <a href=\"https://doi.org/10.1002/pssc.200982462\">https://doi.org/10.1002/pssc.200982462</a>","short":"U. Gerstmann, M. 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