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Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. <i>Physical Review Letters</i>, <i>110</i>(13). <a href=\"https://doi.org/10.1103/physrevlett.110.136803\">https://doi.org/10.1103/physrevlett.110.136803</a>","short":"B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).","chicago":"George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte, B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” <i>Physical Review Letters</i> 110, no. 13 (2013). <a href=\"https://doi.org/10.1103/physrevlett.110.136803\">https://doi.org/10.1103/physrevlett.110.136803</a>."},"issue":"13","publication":"Physical Review Letters","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"_id":"13528","volume":110,"doi":"10.1103/physrevlett.110.136803","user_id":"16199","publication_identifier":{"issn":["0031-9007","1079-7114"]},"author":[{"full_name":"George, B. M.","first_name":"B. M.","last_name":"George"},{"last_name":"Behrends","first_name":"J.","full_name":"Behrends, J."},{"first_name":"A.","last_name":"Schnegg","full_name":"Schnegg, A."},{"full_name":"Schulze, T. F.","last_name":"Schulze","first_name":"T. F."},{"last_name":"Fehr","first_name":"M.","full_name":"Fehr, M."},{"last_name":"Korte","first_name":"L.","full_name":"Korte, L."},{"first_name":"B.","last_name":"Rech","full_name":"Rech, B."},{"full_name":"Lips, K.","last_name":"Lips","first_name":"K."},{"full_name":"Rohrmüller, M.","first_name":"M.","last_name":"Rohrmüller"},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","full_name":"Gerstmann, Uwe"}],"title":"Atomic Structure of Interface States in Silicon Heterojunction Solar Cells","status":"public","year":"2013","intvolume":"       110","date_updated":"2025-12-05T10:49:37Z","publication_status":"published"},{"doi":"10.1007/978-3-319-02165-2_8","series_title":"Transactions of the High Performance Computing Center, Stuttgart","language":[{"iso":"eng"}],"date_updated":"2025-12-16T08:07:02Z","publication_status":"published","author":[{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"first_name":"Martin","last_name":"Rohrmüller","full_name":"Rohrmüller, Martin"},{"first_name":"Marc","last_name":"Landmann","full_name":"Landmann, Marc"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"full_name":"Vollmers, Nora Jenny","last_name":"Vollmers","first_name":"Nora Jenny"},{"first_name":"Rebecca","last_name":"Hölscher","full_name":"Hölscher, Rebecca"},{"last_name":"Witte","first_name":"Matthias","full_name":"Witte, Matthias"},{"last_name":"Li","first_name":"Yanlu","full_name":"Li, Yanlu"},{"id":"171","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"},{"id":"458","first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"}],"publication_identifier":{"isbn":["978-3-319-02164-5"],"eisbn":["978-3-319-02165-2"]},"year":"2013","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","department":[{"_id":"296"},{"_id":"295"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"book_chapter","date_created":"2020-08-27T21:48:43Z","file":[{"date_updated":"2020-08-30T14:57:36Z","relation":"main_file","access_level":"closed","file_size":517819,"file_name":"Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","content_type":"application/pdf","file_id":"18586","creator":"schindlm","description":"© 2013 Springer International Publishing, Switzerland","date_created":"2020-08-28T15:34:44Z"}],"abstract":[{"lang":"eng","text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe–Salpeter equation yield a dielectric function for the stoichiometric material that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are at least partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that self-energy effects improve the agreement between experiment and theory. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular for the 21 and 31 tensor components, further improving the agreement with measured data."}],"publication":"High Performance Computing in Science and Engineering ‘13","editor":[{"first_name":"Wolfgang E.","last_name":"Nagel","full_name":"Nagel, Wolfgang E."},{"last_name":"Kröner","first_name":"Dietmar H.","full_name":"Kröner, Dietmar H."},{"full_name":"Resch, Michael M.","last_name":"Resch","first_name":"Michael M."}],"ddc":["530"],"user_id":"16199","publisher":"Springer","_id":"18475","page":"93-104","has_accepted_license":"1","status":"public","place":"Cham","external_id":{"isi":["000360004100009"]},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","citation":{"ama":"Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. <i>High Performance Computing in Science and Engineering ‘13</i>. Transactions of the High Performance Computing Center, Stuttgart. Springer; 2013:93-104. doi:<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>","bibtex":"@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et al._2013, place={Cham}, series={Transactions of the High Performance Computing Center, Stuttgart}, title={Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations}, DOI={<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>}, booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer}, author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.}, year={2013}, pages={93–104}, collection={Transactions of the High Performance Computing Center, Stuttgart} }","mla":"Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” <i>High Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E. Nagel et al., Springer, 2013, pp. 93–104, doi:<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>.","short":"A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.","chicago":"Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” In <i>High Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. <a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">https://doi.org/10.1007/978-3-319-02165-2_8</a>.","apa":"Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, &#38; M. M. Resch (Eds.), <i>High Performance Computing in Science and Engineering ‘13</i> (pp. 93–104). Springer. <a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">https://doi.org/10.1007/978-3-319-02165-2_8</a>","ieee":"A. Riefer <i>et al.</i>, “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in <i>High Performance Computing in Science and Engineering ‘13</i>, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104."},"isi":"1","file_date_updated":"2020-08-30T14:57:36Z"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"bibtex":"@article{Schmidt_Wippermann_Sanna_Babilon_Vollmers_Gerstmann_2012, title={In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition}, volume={249}, DOI={<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>}, number={2}, journal={physica status solidi (b)}, author={Schmidt, Wolf Gero and Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann, Uwe}, year={2012}, pages={343–359} }","ama":"Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. <i>physica status solidi (b)</i>. 2012;249(2):343-359. doi:<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>","mla":"Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” <i>Physica Status Solidi (b)</i>, vol. 249, no. 2, 2012, pp. 343–59, doi:<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>.","chicago":"Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” <i>Physica Status Solidi (b)</i> 249, no. 2 (2012): 343–59. <a href=\"https://doi.org/10.1002/pssb.201100457\">https://doi.org/10.1002/pssb.201100457</a>.","short":"W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann, Physica Status Solidi (b) 249 (2012) 343–359.","ieee":"W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” <i>physica status solidi (b)</i>, vol. 249, no. 2, pp. 343–359, 2012, doi: <a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>.","apa":"Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., &#38; Gerstmann, U. (2012). In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. <i>Physica Status Solidi (b)</i>, <i>249</i>(2), 343–359. <a href=\"https://doi.org/10.1002/pssb.201100457\">https://doi.org/10.1002/pssb.201100457</a>"},"status":"public","volume":249,"user_id":"16199","funded_apc":"1","_id":"13820","page":"343-359","publication":"physica status solidi (b)","issue":"2","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-10-15T06:56:58Z","intvolume":"       249","publication_status":"published","date_updated":"2025-12-16T07:52:26Z","author":[{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"full_name":"Wippermann, S.","first_name":"S.","last_name":"Wippermann"},{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"},{"full_name":"Babilon, M.","last_name":"Babilon","first_name":"M."},{"full_name":"Vollmers, N. J.","last_name":"Vollmers","first_name":"N. J."},{"id":"171","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"}],"publication_identifier":{"issn":["0370-1972"]},"year":"2012","title":"In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition","doi":"10.1002/pssb.201100457","language":[{"iso":"eng"}]},{"citation":{"ieee":"F. Hoehne <i>et al.</i>, “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,” <i>Physical Review Letters</i>, vol. 106, no. 19, 2011, doi: <a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>.","mla":"Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” <i>Physical Review Letters</i>, vol. 106, no. 19, 2011, doi:<a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>.","apa":"Hoehne, F., Lu, J., Stegner, A. R., Stutzmann, M., Brandt, M. S., Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2011). Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. <i>Physical Review Letters</i>, <i>106</i>(19). <a href=\"https://doi.org/10.1103/physrevlett.106.196101\">https://doi.org/10.1103/physrevlett.106.196101</a>","bibtex":"@article{Hoehne_Lu_Stegner_Stutzmann_Brandt_Rohrmüller_Schmidt_Gerstmann_2011, title={Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures}, volume={106}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>}, number={19}, journal={Physical Review Letters}, author={Hoehne, Felix and Lu, Jinming and Stegner, Andre R. and Stutzmann, Martin and Brandt, Martin S. and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2011} }","ama":"Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. <i>Physical Review Letters</i>. 2011;106(19). doi:<a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>","short":"F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review Letters 106 (2011).","chicago":"Hoehne, Felix, Jinming Lu, Andre R. Stegner, Martin Stutzmann, Martin S. Brandt, Martin Rohrmüller, Wolf Gero Schmidt, and Uwe Gerstmann. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” <i>Physical Review Letters</i> 106, no. 19 (2011). <a href=\"https://doi.org/10.1103/physrevlett.106.196101\">https://doi.org/10.1103/physrevlett.106.196101</a>."},"publication":"Physical Review Letters","issue":"19","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","date_created":"2019-10-01T09:07:32Z","intvolume":"       106","date_updated":"2025-12-05T10:42:11Z","publication_status":"published","publication_identifier":{"issn":["0031-9007","1079-7114"]},"author":[{"full_name":"Hoehne, Felix","first_name":"Felix","last_name":"Hoehne"},{"last_name":"Lu","first_name":"Jinming","full_name":"Lu, Jinming"},{"full_name":"Stegner, Andre R.","last_name":"Stegner","first_name":"Andre R."},{"last_name":"Stutzmann","first_name":"Martin","full_name":"Stutzmann, Martin"},{"last_name":"Brandt","first_name":"Martin S.","full_name":"Brandt, Martin S."},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"}],"status":"public","title":"Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures","year":"2011","volume":106,"doi":"10.1103/physrevlett.106.196101","user_id":"16199","_id":"13566","language":[{"iso":"eng"}]},{"volume":33,"doi":"10.1016/j.optmat.2010.12.005","user_id":"16199","language":[{"iso":"eng"}],"_id":"13567","page":"1041-1044","intvolume":"        33","date_updated":"2025-12-05T10:41:44Z","publication_status":"published","publication_identifier":{"issn":["0925-3467"]},"author":[{"first_name":"A.","last_name":"Konopka","full_name":"Konopka, A."},{"first_name":"S.","last_name":"Greulich-Weber","full_name":"Greulich-Weber, S."},{"full_name":"Dierolf, V.","first_name":"V.","last_name":"Dierolf"},{"first_name":"H.X.","last_name":"Jiang","full_name":"Jiang, H.X."},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"status":"public","title":"Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors","year":"2011","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","date_created":"2019-10-01T09:09:42Z","citation":{"chicago":"Konopka, A., S. Greulich-Weber, V. Dierolf, H.X. Jiang, Uwe Gerstmann, E. Rauls, S. Sanna, and Wolf Gero Schmidt. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” <i>Optical Materials</i> 33 (2011): 1041–44. <a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">https://doi.org/10.1016/j.optmat.2010.12.005</a>.","short":"A. Konopka, S. Greulich-Weber, V. Dierolf, H.X. Jiang, U. Gerstmann, E. Rauls, S. Sanna, W.G. Schmidt, Optical Materials 33 (2011) 1041–1044.","ieee":"A. Konopka <i>et al.</i>, “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” <i>Optical Materials</i>, vol. 33, pp. 1041–1044, 2011, doi: <a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">10.1016/j.optmat.2010.12.005</a>.","apa":"Konopka, A., Greulich-Weber, S., Dierolf, V., Jiang, H. X., Gerstmann, U., Rauls, E., Sanna, S., &#38; Schmidt, W. G. (2011). Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. <i>Optical Materials</i>, <i>33</i>, 1041–1044. <a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">https://doi.org/10.1016/j.optmat.2010.12.005</a>","bibtex":"@article{Konopka_Greulich-Weber_Dierolf_Jiang_Gerstmann_Rauls_Sanna_Schmidt_2011, title={Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors}, volume={33}, DOI={<a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">10.1016/j.optmat.2010.12.005</a>}, journal={Optical Materials}, author={Konopka, A. and Greulich-Weber, S. and Dierolf, V. and Jiang, H.X. and Gerstmann, Uwe and Rauls, E. and Sanna, S. and Schmidt, Wolf Gero}, year={2011}, pages={1041–1044} }","ama":"Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. <i>Optical Materials</i>. 2011;33:1041-1044. doi:<a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">10.1016/j.optmat.2010.12.005</a>","mla":"Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” <i>Optical Materials</i>, vol. 33, 2011, pp. 1041–44, doi:<a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">10.1016/j.optmat.2010.12.005</a>."},"publication":"Optical Materials"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"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>."},"status":"public","volume":7,"user_id":"16199","_id":"13574","page":"157-160","issue":"2","publication":"physica status solidi (c)","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-10-01T09:20:03Z","intvolume":"         7","publication_status":"published","date_updated":"2025-12-05T12:45:54Z","author":[{"id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe"},{"last_name":"Rohrmüller","first_name":"M.","full_name":"Rohrmüller, M."},{"first_name":"F.","last_name":"Mauri","full_name":"Mauri, F."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publication_identifier":{"issn":["1862-6351","1610-1642"]},"title":"Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces","year":"2010","doi":"10.1002/pssc.200982462","language":[{"iso":"eng"}]},{"publication":"Physical Review B","issue":"20","citation":{"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} }","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>.","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).","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>."},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"date_created":"2019-10-09T09:00:28Z","date_updated":"2025-12-05T13:14:00Z","publication_status":"published","intvolume":"        80","status":"public","year":"2010","title":"Manganese-hydrogen complexes inGa1−xMnxN","author":[{"full_name":"Bihler, C.","first_name":"C.","last_name":"Bihler"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171"},{"full_name":"Hoeb, M.","last_name":"Hoeb","first_name":"M."},{"full_name":"Graf, T.","last_name":"Graf","first_name":"T."},{"full_name":"Gjukic, M.","first_name":"M.","last_name":"Gjukic"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"last_name":"Stutzmann","first_name":"M.","full_name":"Stutzmann, M."},{"first_name":"M. S.","last_name":"Brandt","full_name":"Brandt, M. S."}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"doi":"10.1103/physrevb.80.205205","user_id":"16199","volume":80,"language":[{"iso":"eng"}],"_id":"13656"},{"doi":"10.4028/www.scientific.net/msf.645-648.403","user_id":"16199","volume":"645-648","page":"403-406","_id":"13837","language":[{"iso":"eng"}],"date_updated":"2025-12-16T07:45:12Z","publication_status":"published","year":"2010","status":"public","title":"Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC","author":[{"last_name":"Scholle","first_name":"Andreas","full_name":"Scholle, Andreas"},{"full_name":"Greulich-Weber, Siegmund","first_name":"Siegmund","last_name":"Greulich-Weber"},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"}],"publication_identifier":{"issn":["1662-9752"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"date_created":"2019-10-15T07:44:38Z","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>"}],"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>.","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>.","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>","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} }","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>","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>."}},{"title":"Magnetic characterization of conductance electrons in GaN","year":"2010","author":[{"full_name":"Scholle, A.","last_name":"Scholle","first_name":"A."},{"full_name":"Greulich-Weber, S.","last_name":"Greulich-Weber","first_name":"S."},{"full_name":"As, Donat Josef","orcid":"0000-0003-1121-3565","first_name":"Donat Josef","last_name":"As","id":"14"},{"full_name":"Mietze, Ch.","first_name":"Ch.","last_name":"Mietze"},{"full_name":"Son, N. T.","first_name":"N. T.","last_name":"Son"},{"last_name":"Hemmingsson","first_name":"C.","full_name":"Hemmingsson, C."},{"first_name":"B.","last_name":"Monemar","full_name":"Monemar, B."},{"first_name":"E.","last_name":"Janzén","full_name":"Janzén, E."},{"last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["0370-1972","1521-3951"]},"date_updated":"2025-12-16T07:46:59Z","publication_status":"published","intvolume":"       247","language":[{"iso":"eng"}],"doi":"10.1002/pssb.200983582","publication":"physica status solidi (b)","issue":"7","date_created":"2019-10-15T07:40:58Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"284"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"status":"public","page":"1728-1731","_id":"13835","funded_apc":"1","user_id":"16199","volume":247,"citation":{"ama":"Scholle A, Greulich-Weber S, As DJ, et al. Magnetic characterization of conductance electrons in GaN. <i>physica status solidi (b)</i>. 2010;247(7):1728-1731. doi:<a href=\"https://doi.org/10.1002/pssb.200983582\">10.1002/pssb.200983582</a>","bibtex":"@article{Scholle_Greulich-Weber_As_Mietze_Son_Hemmingsson_Monemar_Janzén_Gerstmann_Sanna_et al._2010, title={Magnetic characterization of conductance electrons in GaN}, volume={247}, DOI={<a href=\"https://doi.org/10.1002/pssb.200983582\">10.1002/pssb.200983582</a>}, number={7}, journal={physica status solidi (b)}, author={Scholle, A. and Greulich-Weber, S. and As, Donat Josef and Mietze, Ch. and Son, N. T. and Hemmingsson, C. and Monemar, B. and Janzén, E. and Gerstmann, Uwe and Sanna, S. and et al.}, year={2010}, pages={1728–1731} }","mla":"Scholle, A., et al. “Magnetic Characterization of Conductance Electrons in GaN.” <i>Physica Status Solidi (b)</i>, vol. 247, no. 7, 2010, pp. 1728–31, doi:<a href=\"https://doi.org/10.1002/pssb.200983582\">10.1002/pssb.200983582</a>.","short":"A. Scholle, S. Greulich-Weber, D.J. As, Ch. Mietze, N.T. Son, C. Hemmingsson, B. Monemar, E. Janzén, U. Gerstmann, S. Sanna, E. Rauls, W.G. Schmidt, Physica Status Solidi (b) 247 (2010) 1728–1731.","chicago":"Scholle, A., S. Greulich-Weber, Donat Josef As, Ch. Mietze, N. T. Son, C. Hemmingsson, B. Monemar, et al. “Magnetic Characterization of Conductance Electrons in GaN.” <i>Physica Status Solidi (b)</i> 247, no. 7 (2010): 1728–31. <a href=\"https://doi.org/10.1002/pssb.200983582\">https://doi.org/10.1002/pssb.200983582</a>.","apa":"Scholle, A., Greulich-Weber, S., As, D. J., Mietze, Ch., Son, N. T., Hemmingsson, C., Monemar, B., Janzén, E., Gerstmann, U., Sanna, S., Rauls, E., &#38; Schmidt, W. G. (2010). Magnetic characterization of conductance electrons in GaN. <i>Physica Status Solidi (b)</i>, <i>247</i>(7), 1728–1731. <a href=\"https://doi.org/10.1002/pssb.200983582\">https://doi.org/10.1002/pssb.200983582</a>","ieee":"A. Scholle <i>et al.</i>, “Magnetic characterization of conductance electrons in GaN,” <i>physica status solidi (b)</i>, vol. 247, no. 7, pp. 1728–1731, 2010, doi: <a href=\"https://doi.org/10.1002/pssb.200983582\">10.1002/pssb.200983582</a>."}},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Scholle, A., et al. “Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.” <i>Physica B: Condensed Matter</i>, vol. 404, 2009, pp. 4742–44, doi:<a href=\"https://doi.org/10.1016/j.physb.2009.08.123\">10.1016/j.physb.2009.08.123</a>.","ama":"Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Vacancy clusters created via room temperature irradiation in 6H-SiC. <i>Physica B: Condensed Matter</i>. 2009;404:4742-4744. doi:<a href=\"https://doi.org/10.1016/j.physb.2009.08.123\">10.1016/j.physb.2009.08.123</a>","bibtex":"@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2009, title={Vacancy clusters created via room temperature irradiation in 6H-SiC}, volume={404}, DOI={<a href=\"https://doi.org/10.1016/j.physb.2009.08.123\">10.1016/j.physb.2009.08.123</a>}, journal={Physica B: Condensed Matter}, author={Scholle, A. and Greulich-Weber, S. and Rauls, E. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2009}, pages={4742–4744} }","apa":"Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., &#38; Gerstmann, U. (2009). Vacancy clusters created via room temperature irradiation in 6H-SiC. <i>Physica B: Condensed Matter</i>, <i>404</i>, 4742–4744. <a href=\"https://doi.org/10.1016/j.physb.2009.08.123\">https://doi.org/10.1016/j.physb.2009.08.123</a>","ieee":"A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Vacancy clusters created via room temperature irradiation in 6H-SiC,” <i>Physica B: Condensed Matter</i>, vol. 404, pp. 4742–4744, 2009, doi: <a href=\"https://doi.org/10.1016/j.physb.2009.08.123\">10.1016/j.physb.2009.08.123</a>.","chicago":"Scholle, A., S. Greulich-Weber, E. Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.” <i>Physica B: Condensed Matter</i> 404 (2009): 4742–44. <a href=\"https://doi.org/10.1016/j.physb.2009.08.123\">https://doi.org/10.1016/j.physb.2009.08.123</a>.","short":"A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica B: Condensed Matter 404 (2009) 4742–4744."},"publication":"Physica B: Condensed Matter","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"27"},{"_id":"230"}],"type":"journal_article","date_created":"2019-10-01T14:39:39Z","intvolume":"       404","publication_status":"published","date_updated":"2025-12-05T10:52:14Z","publication_identifier":{"issn":["0921-4526"]},"author":[{"full_name":"Scholle, A.","last_name":"Scholle","first_name":"A."},{"first_name":"S.","last_name":"Greulich-Weber","full_name":"Greulich-Weber, S."},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","id":"171"}],"title":"Vacancy clusters created via room temperature irradiation in 6H-SiC","status":"public","year":"2009","volume":404,"user_id":"16199","doi":"10.1016/j.physb.2009.08.123","language":[{"iso":"eng"}],"_id":"13583","page":"4742-4744"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-10-09T09:02:12Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"short":"S. Sanna, W.G. Schmidt, Th. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).","chicago":"Sanna, Simone, Wolf Gero Schmidt, Th. Frauenheim, and Uwe Gerstmann. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” <i>Physical Review B</i> 80, no. 10 (2009). <a href=\"https://doi.org/10.1103/physrevb.80.104120\">https://doi.org/10.1103/physrevb.80.104120</a>.","ieee":"S. Sanna, W. G. Schmidt, Th. Frauenheim, and U. Gerstmann, “Rare-earth defect pairs in GaN: LDA+U calculations,” <i>Physical Review B</i>, vol. 80, no. 10, 2009, doi: <a href=\"https://doi.org/10.1103/physrevb.80.104120\">10.1103/physrevb.80.104120</a>.","apa":"Sanna, S., Schmidt, W. G., Frauenheim, Th., &#38; Gerstmann, U. (2009). Rare-earth defect pairs in GaN: LDA+U calculations. <i>Physical Review B</i>, <i>80</i>(10). <a href=\"https://doi.org/10.1103/physrevb.80.104120\">https://doi.org/10.1103/physrevb.80.104120</a>","bibtex":"@article{Sanna_Schmidt_Frauenheim_Gerstmann_2009, title={Rare-earth defect pairs in GaN: LDA+U calculations}, volume={80}, DOI={<a href=\"https://doi.org/10.1103/physrevb.80.104120\">10.1103/physrevb.80.104120</a>}, number={10}, journal={Physical Review B}, author={Sanna, Simone and Schmidt, Wolf Gero and Frauenheim, Th. and Gerstmann, Uwe}, year={2009} }","ama":"Sanna S, Schmidt WG, Frauenheim Th, Gerstmann U. Rare-earth defect pairs in GaN: LDA+U calculations. <i>Physical Review B</i>. 2009;80(10). doi:<a href=\"https://doi.org/10.1103/physrevb.80.104120\">10.1103/physrevb.80.104120</a>","mla":"Sanna, Simone, et al. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” <i>Physical Review B</i>, vol. 80, no. 10, 2009, doi:<a href=\"https://doi.org/10.1103/physrevb.80.104120\">10.1103/physrevb.80.104120</a>."},"issue":"10","publication":"Physical Review B","volume":80,"doi":"10.1103/physrevb.80.104120","user_id":"16199","_id":"13657","language":[{"iso":"eng"}],"intvolume":"        80","date_updated":"2025-12-05T13:13:04Z","publication_status":"published","author":[{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Th.","last_name":"Frauenheim","full_name":"Frauenheim, Th."},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","id":"171"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"status":"public","year":"2009","title":"Rare-earth defect pairs in GaN: LDA+U calculations"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ieee":"P. Giannozzi <i>et al.</i>, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” <i>Journal of Physics: Condensed Matter</i>, vol. 21, no. 39, Art. no. 395502, 2009, doi: <a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">10.1088/0953-8984/21/39/395502</a>.","apa":"Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., Dal Corso, A., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., … Wentzcovitch, R. M. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. <i>Journal of Physics: Condensed Matter</i>, <i>21</i>(39), Article 395502. <a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">https://doi.org/10.1088/0953-8984/21/39/395502</a>","short":"P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).","chicago":"Giannozzi, Paolo, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.” <i>Journal of Physics: Condensed Matter</i> 21, no. 39 (2009). <a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">https://doi.org/10.1088/0953-8984/21/39/395502</a>.","mla":"Giannozzi, Paolo, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.” <i>Journal of Physics: Condensed Matter</i>, vol. 21, no. 39, 395502, 2009, doi:<a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">10.1088/0953-8984/21/39/395502</a>.","bibtex":"@article{Giannozzi_Baroni_Bonini_Calandra_Car_Cavazzoni_Ceresoli_Chiarotti_Cococcioni_Dabo_et al._2009, title={QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials}, volume={21}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">10.1088/0953-8984/21/39/395502</a>}, number={39395502}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and et al.}, year={2009} }","ama":"Giannozzi P, Baroni S, Bonini N, et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. <i>Journal of Physics: Condensed Matter</i>. 2009;21(39). doi:<a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">10.1088/0953-8984/21/39/395502</a>"},"status":"public","volume":21,"user_id":"16199","_id":"13802","funded_apc":"1","publication":"Journal of Physics: Condensed Matter","issue":"39","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-10-11T10:42:39Z","intvolume":"        21","publication_status":"published","date_updated":"2025-12-16T07:42:40Z","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"full_name":"Giannozzi, Paolo","first_name":"Paolo","last_name":"Giannozzi"},{"full_name":"Baroni, Stefano","first_name":"Stefano","last_name":"Baroni"},{"first_name":"Nicola","last_name":"Bonini","full_name":"Bonini, Nicola"},{"first_name":"Matteo","last_name":"Calandra","full_name":"Calandra, Matteo"},{"first_name":"Roberto","last_name":"Car","full_name":"Car, Roberto"},{"full_name":"Cavazzoni, Carlo","first_name":"Carlo","last_name":"Cavazzoni"},{"full_name":"Ceresoli, Davide","last_name":"Ceresoli","first_name":"Davide"},{"first_name":"Guido L","last_name":"Chiarotti","full_name":"Chiarotti, Guido L"},{"full_name":"Cococcioni, Matteo","first_name":"Matteo","last_name":"Cococcioni"},{"first_name":"Ismaila","last_name":"Dabo","full_name":"Dabo, Ismaila"},{"last_name":"Dal Corso","first_name":"Andrea","full_name":"Dal Corso, Andrea"},{"last_name":"de Gironcoli","first_name":"Stefano","full_name":"de Gironcoli, Stefano"},{"first_name":"Stefano","last_name":"Fabris","full_name":"Fabris, Stefano"},{"last_name":"Fratesi","first_name":"Guido","full_name":"Fratesi, Guido"},{"full_name":"Gebauer, Ralph","last_name":"Gebauer","first_name":"Ralph"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171"},{"last_name":"Gougoussis","first_name":"Christos","full_name":"Gougoussis, Christos"},{"full_name":"Kokalj, Anton","last_name":"Kokalj","first_name":"Anton"},{"first_name":"Michele","last_name":"Lazzeri","full_name":"Lazzeri, Michele"},{"full_name":"Martin-Samos, Layla","last_name":"Martin-Samos","first_name":"Layla"},{"full_name":"Marzari, Nicola","first_name":"Nicola","last_name":"Marzari"},{"full_name":"Mauri, Francesco","last_name":"Mauri","first_name":"Francesco"},{"last_name":"Mazzarello","first_name":"Riccardo","full_name":"Mazzarello, Riccardo"},{"full_name":"Paolini, Stefano","first_name":"Stefano","last_name":"Paolini"},{"full_name":"Pasquarello, Alfredo","first_name":"Alfredo","last_name":"Pasquarello"},{"full_name":"Paulatto, Lorenzo","first_name":"Lorenzo","last_name":"Paulatto"},{"first_name":"Carlo","last_name":"Sbraccia","full_name":"Sbraccia, Carlo"},{"full_name":"Scandolo, Sandro","first_name":"Sandro","last_name":"Scandolo"},{"last_name":"Sclauzero","first_name":"Gabriele","full_name":"Sclauzero, Gabriele"},{"full_name":"Seitsonen, Ari P","last_name":"Seitsonen","first_name":"Ari P"},{"first_name":"Alexander","last_name":"Smogunov","full_name":"Smogunov, Alexander"},{"first_name":"Paolo","last_name":"Umari","full_name":"Umari, Paolo"},{"first_name":"Renata M","last_name":"Wentzcovitch","full_name":"Wentzcovitch, Renata M"}],"year":"2009","title":"QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials","doi":"10.1088/0953-8984/21/39/395502","language":[{"iso":"eng"}],"article_number":"395502"},{"status":"public","year":"2009","title":"Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC","author":[{"last_name":"Savchenko","first_name":"D.V.","full_name":"Savchenko, D.V."},{"last_name":"Pöppl","first_name":"Andreas","full_name":"Pöppl, Andreas"},{"full_name":"Kalabukhova, Ekaterina N.","last_name":"Kalabukhova","first_name":"Ekaterina N."},{"full_name":"Greulich-Weber, Siegmund","last_name":"Greulich-Weber","first_name":"Siegmund"},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"id":"171","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"}],"publication_identifier":{"issn":["1662-9752"]},"date_updated":"2025-12-16T07:42:04Z","publication_status":"published","page":"343-346","language":[{"iso":"eng"}],"_id":"13844","funded_apc":"1","doi":"10.4028/www.scientific.net/msf.615-617.343","user_id":"16199","volume":"615-617","publication":"Materials Science Forum","citation":{"ieee":"D. V. Savchenko <i>et al.</i>, “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC,” <i>Materials Science Forum</i>, vol. 615–617, pp. 343–346, 2009, doi: <a href=\"https://doi.org/10.4028/www.scientific.net/msf.615-617.343\">10.4028/www.scientific.net/msf.615-617.343</a>.","apa":"Savchenko, D. V., Pöppl, A., Kalabukhova, E. N., Greulich-Weber, S., Rauls, E., Schmidt, W. G., &#38; Gerstmann, U. (2009). Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC. <i>Materials Science Forum</i>, <i>615–617</i>, 343–346. <a href=\"https://doi.org/10.4028/www.scientific.net/msf.615-617.343\">https://doi.org/10.4028/www.scientific.net/msf.615-617.343</a>","short":"D.V. Savchenko, A. Pöppl, E.N. Kalabukhova, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 615–617 (2009) 343–346.","chicago":"Savchenko, D.V., Andreas Pöppl, Ekaterina N. Kalabukhova, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” <i>Materials Science Forum</i> 615–617 (2009): 343–46. <a href=\"https://doi.org/10.4028/www.scientific.net/msf.615-617.343\">https://doi.org/10.4028/www.scientific.net/msf.615-617.343</a>.","mla":"Savchenko, D. V., et al. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” <i>Materials Science Forum</i>, vol. 615–617, 2009, pp. 343–46, doi:<a href=\"https://doi.org/10.4028/www.scientific.net/msf.615-617.343\">10.4028/www.scientific.net/msf.615-617.343</a>.","bibtex":"@article{Savchenko_Pöppl_Kalabukhova_Greulich-Weber_Rauls_Schmidt_Gerstmann_2009, title={Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC}, volume={615–617}, DOI={<a href=\"https://doi.org/10.4028/www.scientific.net/msf.615-617.343\">10.4028/www.scientific.net/msf.615-617.343</a>}, journal={Materials Science Forum}, author={Savchenko, D.V. and Pöppl, Andreas and Kalabukhova, Ekaterina N. and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2009}, pages={343–346} }","ama":"Savchenko DV, Pöppl A, Kalabukhova EN, et al. Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC. <i>Materials Science Forum</i>. 2009;615-617:343-346. doi:<a href=\"https://doi.org/10.4028/www.scientific.net/msf.615-617.343\">10.4028/www.scientific.net/msf.615-617.343</a>"},"abstract":[{"text":"<jats:p>EPR and ESE in nitrogen doped 4H- and 6H-SiC show besides the well known triplet lines of 14N on quasi-cubic (Nc,k) and hexagonal (Nc,h) sites additional lines (Nx) of comparatively low intensity providing half the hf splitting of Nc,k. Frequently re-interpreted as spin-forbid¬den lines, arising from Nc,k pairs and triads or resulting from hopping conductivity, only re¬cent¬ly the theoretical calculation of the corresponding g-tensors lead to a tentative model of distant NC donor pairs on inequivalent lattice sites which are coupled to S = 1 assuming a fine-struc¬ture splitting too small to be observed in the EPR and ESE experiments. In this work, we pre¬sent ESE nutation measurements confirming S = 1 for the Nx center. Analysing the nutation frequencies in comparison with that of the Nc,k (S = 1/2) spectrum as well as the line width of ESE and EPR spectra we obtain a rough estimate between 5104 cm-1 and 50104 cm-1 for the fine-structure splitting demonstrating efficient spin-coupling between nitrogen donors in 4H-SiC.</jats:p>","lang":"eng"}],"date_created":"2019-10-15T07:58:04Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}]}]