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Schmidt, Physica Status Solidi C 7 (2010) 362–365.","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>."},"quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":"362-365","publisher":"Wiley-VCH","_id":"13573","ddc":["530"],"user_id":"16199","volume":7,"status":"public","conference":{"end_date":"2009-07-10","location":"Weimar","start_date":"2009-07-05","name":"12th International Conference on the Formation of Semiconductor Interfaces"},"has_accepted_license":"1","file":[{"title":"Do we know the band gap of lithium niobate?","content_type":"application/pdf","file_id":"18583","date_updated":"2020-08-30T15:07:56Z","relation":"main_file","file_size":212674,"access_level":"closed","file_name":"pssc.200982473.pdf","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","date_created":"2020-08-28T14:39:40Z","creator":"schindlm"}],"date_created":"2019-10-01T09:18:29Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"170"}],"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","title":"Do we know the band gap of lithium niobate?","year":"2010","author":[{"full_name":"Thierfelder, Christian","last_name":"Thierfelder","first_name":"Christian"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"full_name":"Schindlmayr, Arno","first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"}],"publication_identifier":{"issn":["1862-6351"],"eissn":["1610-1642"]},"date_updated":"2025-12-05T13:01:45Z","publication_status":"published","intvolume":"         7","article_type":"original"},{"publication_identifier":{"issn":["1862-6351","1610-1642"]},"author":[{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"full_name":"Rohrmüller, M.","first_name":"M.","last_name":"Rohrmüller"},{"first_name":"F.","last_name":"Mauri","full_name":"Mauri, F."},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}],"title":"Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces","year":"2010","intvolume":"         7","date_updated":"2025-12-05T12:45:54Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982462","issue":"2","publication":"physica status solidi (c)","date_created":"2019-10-01T09:20:03Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","status":"public","_id":"13574","page":"157-160","volume":7,"user_id":"16199","citation":{"ama":"Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. <i>physica status solidi (c)</i>. 2010;7(2):157-160. doi:<a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>","bibtex":"@article{Gerstmann_Rohrmüller_Mauri_Schmidt_2010, title={Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>}, number={2}, journal={physica status solidi (c)}, author={Gerstmann, Uwe and Rohrmüller, M. and Mauri, F. and Schmidt, Wolf Gero}, year={2010}, pages={157–160} }","mla":"Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 157–60, doi:<a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>.","short":"U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 157–160.","chicago":"Gerstmann, Uwe, M. Rohrmüller, F. Mauri, and Wolf Gero Schmidt. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 157–60. <a href=\"https://doi.org/10.1002/pssc.200982462\">https://doi.org/10.1002/pssc.200982462</a>.","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>","ieee":"U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 157–160, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"user_id":"16199","doi":"10.1103/physrevb.80.205205","volume":80,"language":[{"iso":"eng"}],"_id":"13656","publication_status":"published","date_updated":"2025-12-05T13:14:00Z","intvolume":"        80","title":"Manganese-hydrogen complexes inGa1−xMnxN","year":"2010","status":"public","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"full_name":"Bihler, C.","first_name":"C.","last_name":"Bihler"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","id":"171"},{"last_name":"Hoeb","first_name":"M.","full_name":"Hoeb, M."},{"full_name":"Graf, T.","last_name":"Graf","first_name":"T."},{"last_name":"Gjukic","first_name":"M.","full_name":"Gjukic, M."},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"full_name":"Stutzmann, M.","last_name":"Stutzmann","first_name":"M."},{"full_name":"Brandt, M. S.","first_name":"M. S.","last_name":"Brandt"}],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"date_created":"2019-10-09T09:00:28Z","issue":"20","publication":"Physical Review B","citation":{"ieee":"C. Bihler <i>et al.</i>, “Manganese-hydrogen complexes inGa1−xMnxN,” <i>Physical Review B</i>, vol. 80, no. 20, 2010, doi: <a href=\"https://doi.org/10.1103/physrevb.80.205205\">10.1103/physrevb.80.205205</a>.","apa":"Bihler, C., Gerstmann, U., Hoeb, M., Graf, T., Gjukic, M., Schmidt, W. G., Stutzmann, M., &#38; Brandt, M. S. (2010). Manganese-hydrogen complexes inGa1−xMnxN. <i>Physical Review B</i>, <i>80</i>(20). <a href=\"https://doi.org/10.1103/physrevb.80.205205\">https://doi.org/10.1103/physrevb.80.205205</a>","mla":"Bihler, C., et al. “Manganese-Hydrogen Complexes InGa1−xMnxN.” <i>Physical Review B</i>, vol. 80, no. 20, 2010, doi:<a href=\"https://doi.org/10.1103/physrevb.80.205205\">10.1103/physrevb.80.205205</a>.","bibtex":"@article{Bihler_Gerstmann_Hoeb_Graf_Gjukic_Schmidt_Stutzmann_Brandt_2010, title={Manganese-hydrogen complexes inGa1−xMnxN}, volume={80}, DOI={<a href=\"https://doi.org/10.1103/physrevb.80.205205\">10.1103/physrevb.80.205205</a>}, number={20}, journal={Physical Review B}, author={Bihler, C. and Gerstmann, Uwe and Hoeb, M. and Graf, T. and Gjukic, M. and Schmidt, Wolf Gero and Stutzmann, M. and Brandt, M. S.}, year={2010} }","ama":"Bihler C, Gerstmann U, Hoeb M, et al. Manganese-hydrogen complexes inGa1−xMnxN. <i>Physical Review B</i>. 2010;80(20). doi:<a href=\"https://doi.org/10.1103/physrevb.80.205205\">10.1103/physrevb.80.205205</a>","short":"C. Bihler, U. Gerstmann, M. Hoeb, T. Graf, M. Gjukic, W.G. Schmidt, M. Stutzmann, M.S. Brandt, Physical Review B 80 (2010).","chicago":"Bihler, C., Uwe Gerstmann, M. Hoeb, T. Graf, M. Gjukic, Wolf Gero Schmidt, M. Stutzmann, and M. S. Brandt. “Manganese-Hydrogen Complexes InGa1−xMnxN.” <i>Physical Review B</i> 80, no. 20 (2010). <a href=\"https://doi.org/10.1103/physrevb.80.205205\">https://doi.org/10.1103/physrevb.80.205205</a>."}},{"issue":"24","publication":"Physical Review B","date_created":"2025-12-05T15:08:55Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"}],"title":"Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach","year":"2010","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"id":"27271","first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","full_name":"Schumacher, Stefan"},{"last_name":"Galbraith","first_name":"Ian","full_name":"Galbraith, Ian"},{"last_name":"Ruseckas","first_name":"Arvydas","full_name":"Ruseckas, Arvydas"},{"full_name":"Turnbull, Graham A.","last_name":"Turnbull","first_name":"Graham A."},{"last_name":"Samuel","first_name":"Ifor D. W.","full_name":"Samuel, Ifor D. W."}],"publication_status":"published","date_updated":"2025-12-05T15:09:27Z","intvolume":"        81","article_number":"245407","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.81.245407","citation":{"bibtex":"@article{Schumacher_Galbraith_Ruseckas_Turnbull_Samuel_2010, title={Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach}, volume={81}, DOI={<a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>}, number={24245407}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Schumacher, Stefan and Galbraith, Ian and Ruseckas, Arvydas and Turnbull, Graham A. and Samuel, Ifor D. W.}, year={2010} }","ama":"Schumacher S, Galbraith I, Ruseckas A, Turnbull GA, Samuel IDW. Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach. <i>Physical Review B</i>. 2010;81(24). doi:<a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>","mla":"Schumacher, Stefan, et al. “Dynamics of Photoexcitation and Stimulated Optical Emission in Conjugated Polymers: A Multiscale Quantum-Chemistry and Maxwell-Bloch-Equations Approach.” <i>Physical Review B</i>, vol. 81, no. 24, 245407, American Physical Society (APS), 2010, doi:<a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>.","short":"S. Schumacher, I. Galbraith, A. Ruseckas, G.A. Turnbull, I.D.W. Samuel, Physical Review B 81 (2010).","chicago":"Schumacher, Stefan, Ian Galbraith, Arvydas Ruseckas, Graham A. Turnbull, and Ifor D. W. Samuel. “Dynamics of Photoexcitation and Stimulated Optical Emission in Conjugated Polymers: A Multiscale Quantum-Chemistry and Maxwell-Bloch-Equations Approach.” <i>Physical Review B</i> 81, no. 24 (2010). <a href=\"https://doi.org/10.1103/physrevb.81.245407\">https://doi.org/10.1103/physrevb.81.245407</a>.","ieee":"S. Schumacher, I. Galbraith, A. Ruseckas, G. A. Turnbull, and I. D. W. Samuel, “Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach,” <i>Physical Review B</i>, vol. 81, no. 24, Art. no. 245407, 2010, doi: <a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>.","apa":"Schumacher, S., Galbraith, I., Ruseckas, A., Turnbull, G. A., &#38; Samuel, I. D. W. (2010). Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach. <i>Physical Review B</i>, <i>81</i>(24), Article 245407. <a href=\"https://doi.org/10.1103/physrevb.81.245407\">https://doi.org/10.1103/physrevb.81.245407</a>"},"status":"public","_id":"62930","publisher":"American Physical Society (APS)","user_id":"16199","volume":81},{"language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982460","year":"2010","title":"Temperature dependent stability of self-assembled molecular rows","publication_identifier":{"issn":["1862-6351","1610-1642"]},"author":[{"full_name":"Blankenburg, S.","last_name":"Blankenburg","first_name":"S."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_updated":"2025-12-16T07:36:06Z","publication_status":"published","intvolume":"         7","date_created":"2019-10-15T07:47:46Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"physica status solidi (c)","issue":"2","page":"415-417","funded_apc":"1","_id":"13839","user_id":"16199","volume":7,"status":"public","citation":{"chicago":"Blankenburg, S., and Wolf Gero Schmidt. “Temperature Dependent Stability of Self-Assembled Molecular Rows.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 415–17. <a href=\"https://doi.org/10.1002/pssc.200982460\">https://doi.org/10.1002/pssc.200982460</a>.","ama":"Blankenburg S, Schmidt WG. Temperature dependent stability of self-assembled molecular rows. <i>physica status solidi (c)</i>. 2010;7(2):415-417. doi:<a href=\"https://doi.org/10.1002/pssc.200982460\">10.1002/pssc.200982460</a>","short":"S. Blankenburg, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 415–417.","bibtex":"@article{Blankenburg_Schmidt_2010, title={Temperature dependent stability of self-assembled molecular rows}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982460\">10.1002/pssc.200982460</a>}, number={2}, journal={physica status solidi (c)}, author={Blankenburg, S. and Schmidt, Wolf Gero}, year={2010}, pages={415–417} }","mla":"Blankenburg, S., and Wolf Gero Schmidt. “Temperature Dependent Stability of Self-Assembled Molecular Rows.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 415–17, doi:<a href=\"https://doi.org/10.1002/pssc.200982460\">10.1002/pssc.200982460</a>.","apa":"Blankenburg, S., &#38; Schmidt, W. G. (2010). Temperature dependent stability of self-assembled molecular rows. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 415–417. <a href=\"https://doi.org/10.1002/pssc.200982460\">https://doi.org/10.1002/pssc.200982460</a>","ieee":"S. Blankenburg and W. G. Schmidt, “Temperature dependent stability of self-assembled molecular rows,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 415–417, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982460\">10.1002/pssc.200982460</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"chicago":"Sanna, Simone, and Wolf Gero Schmidt. “GaN Growth on LiNbO3 (0001) - a First-Principles Simulation.” <i>Physica Status Solidi (c)</i> 7, no. 7–8 (2010): 2272–74. <a href=\"https://doi.org/10.1002/pssc.200983649\">https://doi.org/10.1002/pssc.200983649</a>.","short":"S. Sanna, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 2272–2274.","apa":"Sanna, S., &#38; Schmidt, W. G. (2010). GaN growth on LiNbO3 (0001) - a first-principles simulation. <i>Physica Status Solidi (c)</i>, <i>7</i>(7–8), 2272–2274. <a href=\"https://doi.org/10.1002/pssc.200983649\">https://doi.org/10.1002/pssc.200983649</a>","ieee":"S. Sanna and W. G. Schmidt, “GaN growth on LiNbO3 (0001) - a first-principles simulation,” <i>physica status solidi (c)</i>, vol. 7, no. 7–8, pp. 2272–2274, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200983649\">10.1002/pssc.200983649</a>.","ama":"Sanna S, Schmidt WG. GaN growth on LiNbO3 (0001) - a first-principles simulation. <i>physica status solidi (c)</i>. 2010;7(7-8):2272-2274. doi:<a href=\"https://doi.org/10.1002/pssc.200983649\">10.1002/pssc.200983649</a>","bibtex":"@article{Sanna_Schmidt_2010, title={GaN growth on LiNbO3 (0001) - a first-principles simulation}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200983649\">10.1002/pssc.200983649</a>}, number={7–8}, journal={physica status solidi (c)}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2010}, pages={2272–2274} }","mla":"Sanna, Simone, and Wolf Gero Schmidt. “GaN Growth on LiNbO3 (0001) - a First-Principles Simulation.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 7–8, 2010, pp. 2272–74, doi:<a href=\"https://doi.org/10.1002/pssc.200983649\">10.1002/pssc.200983649</a>."},"user_id":"16199","volume":7,"page":"2272-2274","_id":"13838","funded_apc":"1","status":"public","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-10-15T07:46:44Z","issue":"7-8","publication":"physica status solidi (c)","doi":"10.1002/pssc.200983649","language":[{"iso":"eng"}],"date_updated":"2025-12-16T07:36:34Z","publication_status":"published","intvolume":"         7","title":"GaN growth on LiNbO3 (0001) - a first-principles simulation","year":"2010","author":[{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["1862-6351","1610-1642"]}},{"publication":"Materials Science Forum","citation":{"short":"A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 645–648 (2010) 403–406.","chicago":"Scholle, Andreas, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” <i>Materials Science Forum</i> 645–648 (2010): 403–6. <a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">https://doi.org/10.4028/www.scientific.net/msf.645-648.403</a>.","apa":"Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., &#38; Gerstmann, U. (2010). Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. <i>Materials Science Forum</i>, <i>645–648</i>, 403–406. <a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">https://doi.org/10.4028/www.scientific.net/msf.645-648.403</a>","ieee":"A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” <i>Materials Science Forum</i>, vol. 645–648, pp. 403–406, 2010, doi: <a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">10.4028/www.scientific.net/msf.645-648.403</a>.","ama":"Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. <i>Materials Science Forum</i>. 2010;645-648:403-406. doi:<a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">10.4028/www.scientific.net/msf.645-648.403</a>","bibtex":"@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2010, title={Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC}, volume={645–648}, DOI={<a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">10.4028/www.scientific.net/msf.645-648.403</a>}, journal={Materials Science Forum}, author={Scholle, Andreas and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2010}, pages={403–406} }","mla":"Scholle, Andreas, et al. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” <i>Materials Science Forum</i>, vol. 645–648, 2010, pp. 403–06, doi:<a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">10.4028/www.scientific.net/msf.645-648.403</a>."},"abstract":[{"lang":"eng","text":"<jats:p>In non-annealed 6H-SiC samples that were electron irradiated at room temperature, a new EPR signal due to a S=1 defect center with exceptionally large zero-field splitting (D = +652•10-4 cm-1) has been observed under illumination. A positive sign of D demonstrates that the spin-orbit contribution to the zero-field splitting exceeds by far that of the spin-spin interaction. A principal axis of the fine structure tilted by 59° against the crystal c-axis as well as the exceptionally high zero-field splitting D can be qualitatively understood by the occurrence of additional close-lying defect levels in defect clusters resulting in comparatively large second-order spin-orbit coup¬ling. A tentative assignment to vacancy clusters is supported by the observed annealing behavior.  </jats:p>"}],"date_created":"2019-10-15T07:44:38Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"title":"Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC","year":"2010","status":"public","publication_identifier":{"issn":["1662-9752"]},"author":[{"first_name":"Andreas","last_name":"Scholle","full_name":"Scholle, Andreas"},{"first_name":"Siegmund","last_name":"Greulich-Weber","full_name":"Greulich-Weber, Siegmund"},{"full_name":"Rauls, Eva","first_name":"Eva","last_name":"Rauls"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"}],"date_updated":"2025-12-16T07:45:12Z","publication_status":"published","page":"403-406","_id":"13837","language":[{"iso":"eng"}],"doi":"10.4028/www.scientific.net/msf.645-648.403","user_id":"16199","volume":"645-648"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"apa":"Wippermann, S., Schmidt, W. G., Thissen, P., &#38; Grundmeier, G. (2010). Dissociative and molecular adsorption of water onα-Al2O3(0001). <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 137–140. <a href=\"https://doi.org/10.1002/pssc.200982423\">https://doi.org/10.1002/pssc.200982423</a>","ieee":"S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 137–140, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982423\">10.1002/pssc.200982423</a>.","chicago":"Wippermann, S., Wolf Gero Schmidt, P. Thissen, and Guido Grundmeier. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 137–40. <a href=\"https://doi.org/10.1002/pssc.200982423\">https://doi.org/10.1002/pssc.200982423</a>.","short":"S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (c) 7 (2010) 137–140.","mla":"Wippermann, S., et al. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 137–40, doi:<a href=\"https://doi.org/10.1002/pssc.200982423\">10.1002/pssc.200982423</a>.","ama":"Wippermann S, Schmidt WG, Thissen P, Grundmeier G. Dissociative and molecular adsorption of water onα-Al2O3(0001). <i>physica status solidi (c)</i>. 2010;7(2):137-140. doi:<a href=\"https://doi.org/10.1002/pssc.200982423\">10.1002/pssc.200982423</a>","bibtex":"@article{Wippermann_Schmidt_Thissen_Grundmeier_2010, title={Dissociative and molecular adsorption of water onα-Al2O3(0001)}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982423\">10.1002/pssc.200982423</a>}, number={2}, journal={physica status solidi (c)}, author={Wippermann, S. and Schmidt, Wolf Gero and Thissen, P. and Grundmeier, Guido}, year={2010}, pages={137–140} }"},"status":"public","volume":7,"user_id":"16199","_id":"13843","funded_apc":"1","page":"137-140","publication":"physica status solidi (c)","issue":"2","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"302"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-10-15T07:55:59Z","intvolume":"         7","date_updated":"2025-12-16T07:43:16Z","publication_status":"published","author":[{"first_name":"S.","last_name":"Wippermann","full_name":"Wippermann, S."},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"full_name":"Thissen, P.","first_name":"P.","last_name":"Thissen"},{"id":"194","full_name":"Grundmeier, Guido","first_name":"Guido","last_name":"Grundmeier"}],"publication_identifier":{"issn":["1862-6351","1610-1642"]},"year":"2010","title":"Dissociative and molecular adsorption of water onα-Al2O3(0001)","doi":"10.1002/pssc.200982423","language":[{"iso":"eng"}]},{"user_id":"16199","volume":81,"_id":"13836","funded_apc":"1","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ama":"Rauls E, Blankenburg S, Schmidt WG. Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). <i>Physical Review B</i>. 2010;81(12). doi:<a href=\"https://doi.org/10.1103/physrevb.81.125401\">10.1103/physrevb.81.125401</a>","bibtex":"@article{Rauls_Blankenburg_Schmidt_2010, title={Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)}, volume={81}, DOI={<a href=\"https://doi.org/10.1103/physrevb.81.125401\">10.1103/physrevb.81.125401</a>}, number={12}, journal={Physical Review B}, author={Rauls, E. and Blankenburg, S. and Schmidt, Wolf Gero}, year={2010} }","mla":"Rauls, E., et al. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).” <i>Physical Review B</i>, vol. 81, no. 12, 2010, doi:<a href=\"https://doi.org/10.1103/physrevb.81.125401\">10.1103/physrevb.81.125401</a>.","chicago":"Rauls, E., S. Blankenburg, and Wolf Gero Schmidt. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).” <i>Physical Review B</i> 81, no. 12 (2010). <a href=\"https://doi.org/10.1103/physrevb.81.125401\">https://doi.org/10.1103/physrevb.81.125401</a>.","short":"E. Rauls, S. Blankenburg, W.G. Schmidt, Physical Review B 81 (2010).","apa":"Rauls, E., Blankenburg, S., &#38; Schmidt, W. G. (2010). Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). <i>Physical Review B</i>, <i>81</i>(12). <a href=\"https://doi.org/10.1103/physrevb.81.125401\">https://doi.org/10.1103/physrevb.81.125401</a>","ieee":"E. Rauls, S. Blankenburg, and W. G. Schmidt, “Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111),” <i>Physical Review B</i>, vol. 81, no. 12, 2010, doi: <a href=\"https://doi.org/10.1103/physrevb.81.125401\">10.1103/physrevb.81.125401</a>."},"doi":"10.1103/physrevb.81.125401","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-16T07:46:10Z","intvolume":"        81","title":"Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)","year":"2010","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"full_name":"Blankenburg, S.","first_name":"S.","last_name":"Blankenburg"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"}],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-10-15T07:43:20Z","issue":"12","publication":"Physical Review B"},{"date_created":"2019-10-15T07:51:08Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","publication":"physica status solidi (c)","issue":"2","language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982456","author":[{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"full_name":"Gavrilenko, Alexander V.","first_name":"Alexander V.","last_name":"Gavrilenko"},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["1862-6351","1610-1642"]},"title":"Ab initio investigation of the LiNbO3(0001) surface","year":"2010","intvolume":"         7","publication_status":"published","date_updated":"2025-12-16T07:43:40Z","citation":{"chicago":"Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initio Investigation of the LiNbO3(0001) Surface.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 145–48. <a href=\"https://doi.org/10.1002/pssc.200982456\">https://doi.org/10.1002/pssc.200982456</a>.","short":"S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 145–148.","ieee":"S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initio investigation of the LiNbO3(0001) surface,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 145–148, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982456\">10.1002/pssc.200982456</a>.","apa":"Sanna, S., Gavrilenko, A. V., &#38; Schmidt, W. G. (2010). Ab initio investigation of the LiNbO3(0001) surface. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 145–148. <a href=\"https://doi.org/10.1002/pssc.200982456\">https://doi.org/10.1002/pssc.200982456</a>","bibtex":"@article{Sanna_Gavrilenko_Schmidt_2010, title={Ab initio investigation of the LiNbO3(0001) surface}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982456\">10.1002/pssc.200982456</a>}, number={2}, journal={physica status solidi (c)}, author={Sanna, Simone and Gavrilenko, Alexander V. and Schmidt, Wolf Gero}, year={2010}, pages={145–148} }","ama":"Sanna S, Gavrilenko AV, Schmidt WG. Ab initio investigation of the LiNbO3(0001) surface. <i>physica status solidi (c)</i>. 2010;7(2):145-148. doi:<a href=\"https://doi.org/10.1002/pssc.200982456\">10.1002/pssc.200982456</a>","mla":"Sanna, Simone, et al. “Ab Initio Investigation of the LiNbO3(0001) Surface.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 145–48, doi:<a href=\"https://doi.org/10.1002/pssc.200982456\">10.1002/pssc.200982456</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"funded_apc":"1","_id":"13842","page":"145-148","volume":7,"user_id":"16199","status":"public"},{"year":"2010","title":"The physics of highly ordered molecular rows","publication_identifier":{"issn":["1862-6351","1610-1642"]},"author":[{"first_name":"S.","last_name":"Blankenburg","full_name":"Blankenburg, S."},{"last_name":"Rauls","first_name":"E.","full_name":"Rauls, E."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_updated":"2025-12-16T07:44:07Z","publication_status":"published","intvolume":"         7","language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982459","publication":"physica status solidi (c)","issue":"2","date_created":"2019-10-15T07:49:59Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"status":"public","page":"153-156","funded_apc":"1","_id":"13841","user_id":"16199","volume":7,"citation":{"mla":"Blankenburg, S., et al. “The Physics of Highly Ordered Molecular Rows.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 153–56, doi:<a href=\"https://doi.org/10.1002/pssc.200982459\">10.1002/pssc.200982459</a>.","bibtex":"@article{Blankenburg_Rauls_Schmidt_2010, title={The physics of highly ordered molecular rows}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982459\">10.1002/pssc.200982459</a>}, number={2}, journal={physica status solidi (c)}, author={Blankenburg, S. and Rauls, E. and Schmidt, Wolf Gero}, year={2010}, pages={153–156} }","ama":"Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. <i>physica status solidi (c)</i>. 2010;7(2):153-156. doi:<a href=\"https://doi.org/10.1002/pssc.200982459\">10.1002/pssc.200982459</a>","ieee":"S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 153–156, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982459\">10.1002/pssc.200982459</a>.","apa":"Blankenburg, S., Rauls, E., &#38; Schmidt, W. G. (2010). The physics of highly ordered molecular rows. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 153–156. <a href=\"https://doi.org/10.1002/pssc.200982459\">https://doi.org/10.1002/pssc.200982459</a>","chicago":"Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 153–56. <a href=\"https://doi.org/10.1002/pssc.200982459\">https://doi.org/10.1002/pssc.200982459</a>.","short":"S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 153–156."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]}]