[{"status":"public","user_id":"16199","volume":58,"page":"1751-1756","_id":"13823","funded_apc":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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>.","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.","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>","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>","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} }","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>."},"date_updated":"2025-12-16T07:51:55Z","publication_status":"published","intvolume":"        58","title":"Vibrational properties of the LiNbO3 z-surfaces","year":"2011","publication_identifier":{"issn":["0885-3010"]},"author":[{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"last_name":"Berth","first_name":"Gerhard","full_name":"Berth, Gerhard","id":"53"},{"full_name":"Hahn, W.","first_name":"W.","last_name":"Hahn"},{"full_name":"Widhalm, A.","first_name":"A.","last_name":"Widhalm"},{"id":"606","first_name":"Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944","full_name":"Zrenner, Artur"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"}],"doi":"10.1109/tuffc.2011.2012","language":[{"iso":"eng"}],"publication":"IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control","issue":"9","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"290"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-10-15T07:12:33Z"},{"citation":{"bibtex":"@article{Zirkelbach_Stritzker_Nordlund_Lindner_Schmidt_Rauls_2011, title={Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon}, volume={84}, DOI={<a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>}, number={6}, journal={Physical Review B}, author={Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Lindner, J. K. N. and Schmidt, Wolf Gero and Rauls, E.}, year={2011} }","ama":"Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. <i>Physical Review B</i>. 2011;84(6). doi:<a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>","mla":"Zirkelbach, F., et al. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” <i>Physical Review B</i>, vol. 84, no. 6, 2011, doi:<a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>.","chicago":"Zirkelbach, F., B. Stritzker, K. Nordlund, J. K. N. Lindner, Wolf Gero Schmidt, and E. Rauls. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” <i>Physical Review B</i> 84, no. 6 (2011). <a href=\"https://doi.org/10.1103/physrevb.84.064126\">https://doi.org/10.1103/physrevb.84.064126</a>.","short":"F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).","ieee":"F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon,” <i>Physical Review B</i>, vol. 84, no. 6, 2011, doi: <a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>.","apa":"Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W. G., &#38; Rauls, E. (2011). Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. <i>Physical Review B</i>, <i>84</i>(6). <a href=\"https://doi.org/10.1103/physrevb.84.064126\">https://doi.org/10.1103/physrevb.84.064126</a>"},"publication":"Physical Review B","issue":"6","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","date_created":"2019-10-15T07:16:32Z","intvolume":"        84","date_updated":"2025-12-16T07:51:00Z","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"first_name":"F.","last_name":"Zirkelbach","full_name":"Zirkelbach, F."},{"last_name":"Stritzker","first_name":"B.","full_name":"Stritzker, B."},{"full_name":"Nordlund, K.","first_name":"K.","last_name":"Nordlund"},{"full_name":"Lindner, J. K. N.","first_name":"J. K. N.","last_name":"Lindner"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."}],"title":"Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon","status":"public","year":"2011","volume":84,"doi":"10.1103/physrevb.84.064126","user_id":"16199","language":[{"iso":"eng"}],"_id":"13824","funded_apc":"1"},{"page":"1-8","publisher":"Informa UK Limited","_id":"4543","user_id":"16199","volume":419,"status":"public","citation":{"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>.","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>","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} }","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>","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>.","short":"S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, Ferroelectrics 419 (2011) 1–8."},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"doi":"10.1080/00150193.2011.594396","year":"2011","title":"Localised Phonon Modes at LiNbO3(0001) Surfaces","publication_identifier":{"issn":["0015-0193","1563-5112"]},"author":[{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"id":"53","last_name":"Berth","first_name":"Gerhard","full_name":"Berth, Gerhard"},{"full_name":"Hahn, W.","last_name":"Hahn","first_name":"W."},{"full_name":"Widhalm, A.","last_name":"Widhalm","first_name":"A."},{"orcid":"0000-0002-5190-0944","last_name":"Zrenner","first_name":"Artur","full_name":"Zrenner, Artur","id":"606"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"publication_status":"published","date_updated":"2025-12-16T11:29:20Z","article_type":"original","intvolume":"       419","date_created":"2018-09-20T11:26:53Z","type":"journal_article","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"}],"issue":"1","publication":"Ferroelectrics","abstract":[{"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.","lang":"eng"}]},{"intvolume":"         7","publication_status":"published","date_updated":"2025-12-05T12:45:21Z","publication_identifier":{"issn":["1862-6351","1610-1642"]},"author":[{"first_name":"S.","last_name":"Wippermann","full_name":"Wippermann, S."},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"last_name":"Bechstedt","first_name":"F.","full_name":"Bechstedt, F."},{"last_name":"Chandola","first_name":"S.","full_name":"Chandola, S."},{"full_name":"Hinrichs, K.","last_name":"Hinrichs","first_name":"K."},{"last_name":"Gensch","first_name":"M.","full_name":"Gensch, M."},{"full_name":"Esser, N.","last_name":"Esser","first_name":"N."},{"full_name":"Fleischer, K.","last_name":"Fleischer","first_name":"K."},{"last_name":"McGilp","first_name":"J. F.","full_name":"McGilp, J. F."}],"title":"Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles","year":"2010","doi":"10.1002/pssc.200982413","language":[{"iso":"eng"}],"publication":"physica status solidi (c)","issue":"2","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-10-01T14:34:59Z","status":"public","volume":7,"user_id":"16199","_id":"13581","page":"133-136","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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.","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>.","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>.","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>","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} }","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>","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>."}},{"ddc":["530"],"user_id":"16199","volume":7,"page":"362-365","_id":"13573","publisher":"Wiley-VCH","has_accepted_license":"1","status":"public","conference":{"end_date":"2009-07-10","name":"12th International Conference on the Formation of Semiconductor Interfaces","start_date":"2009-07-05","location":"Weimar"},"external_id":{"isi":["000284313000057"]},"quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2020-08-30T15:07:56Z","isi":"1","citation":{"mla":"Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?” <i>Physica Status Solidi C</i>, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>.","ama":"Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap of lithium niobate? <i>Physica Status Solidi C</i>. 2010;7(2):362-365. doi:<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>","bibtex":"@article{Thierfelder_Sanna_Schindlmayr_Schmidt_2010, title={Do we know the band gap of lithium niobate?}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>}, number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Thierfelder, Christian and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2010}, pages={362–365} }","apa":"Thierfelder, C., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2010). Do we know the band gap of lithium niobate? <i>Physica Status Solidi C</i>, <i>7</i>(2), 362–365. <a href=\"https://doi.org/10.1002/pssc.200982473\">https://doi.org/10.1002/pssc.200982473</a>","ieee":"C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” <i>Physica Status Solidi C</i>, vol. 7, no. 2, pp. 362–365, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>.","short":"C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. 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>."},"doi":"10.1002/pssc.200982473","language":[{"iso":"eng"}],"date_updated":"2025-12-05T13:01:45Z","publication_status":"published","intvolume":"         7","article_type":"original","title":"Do we know the band gap of lithium niobate?","year":"2010","author":[{"full_name":"Thierfelder, Christian","first_name":"Christian","last_name":"Thierfelder"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"}],"publication_identifier":{"eissn":["1610-1642"],"issn":["1862-6351"]},"type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"170"}],"file":[{"date_created":"2020-08-28T14:39:40Z","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","creator":"schindlm","file_id":"18583","content_type":"application/pdf","title":"Do we know the band gap of lithium niobate?","file_name":"pssc.200982473.pdf","access_level":"closed","file_size":212674,"relation":"main_file","date_updated":"2020-08-30T15:07:56Z"}],"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."}],"issue":"2","publication":"Physica Status Solidi C"},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-10-01T09:20:03Z","publication":"physica status solidi (c)","issue":"2","doi":"10.1002/pssc.200982462","language":[{"iso":"eng"}],"date_updated":"2025-12-05T12:45:54Z","publication_status":"published","intvolume":"         7","year":"2010","title":"Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces","publication_identifier":{"issn":["1862-6351","1610-1642"]},"author":[{"id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe"},{"first_name":"M.","last_name":"Rohrmüller","full_name":"Rohrmüller, M."},{"full_name":"Mauri, F.","first_name":"F.","last_name":"Mauri"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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>.","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} }","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>.","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>."},"user_id":"16199","volume":7,"page":"157-160","_id":"13574","status":"public"},{"language":[{"iso":"eng"}],"_id":"13656","volume":80,"user_id":"16199","doi":"10.1103/physrevb.80.205205","author":[{"first_name":"C.","last_name":"Bihler","full_name":"Bihler, C."},{"id":"171","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"},{"first_name":"M.","last_name":"Hoeb","full_name":"Hoeb, M."},{"last_name":"Graf","first_name":"T.","full_name":"Graf, T."},{"full_name":"Gjukic, M.","first_name":"M.","last_name":"Gjukic"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"full_name":"Stutzmann, M.","first_name":"M.","last_name":"Stutzmann"},{"first_name":"M. S.","last_name":"Brandt","full_name":"Brandt, M. S."}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"status":"public","year":"2010","title":"Manganese-hydrogen complexes inGa1−xMnxN","intvolume":"        80","publication_status":"published","date_updated":"2025-12-05T13:14:00Z","date_created":"2019-10-09T09:00:28Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","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} }","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>.","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>."},"publication":"Physical Review B","issue":"20"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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} }","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.","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>.","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>"},"status":"public","user_id":"16199","volume":7,"page":"415-417","funded_apc":"1","_id":"13839","publication":"physica status solidi (c)","issue":"2","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-10-15T07:47:46Z","publication_status":"published","date_updated":"2025-12-16T07:36:06Z","intvolume":"         7","title":"Temperature dependent stability of self-assembled molecular rows","year":"2010","publication_identifier":{"issn":["1862-6351","1610-1642"]},"author":[{"first_name":"S.","last_name":"Blankenburg","full_name":"Blankenburg, S."},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"doi":"10.1002/pssc.200982460","language":[{"iso":"eng"}]},{"issue":"7-8","publication":"physica status solidi (c)","date_created":"2019-10-15T07:46:44Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","publication_identifier":{"issn":["1862-6351","1610-1642"]},"author":[{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"title":"GaN growth on LiNbO3 (0001) - a first-principles simulation","year":"2010","intvolume":"         7","date_updated":"2025-12-16T07:36:34Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1002/pssc.200983649","citation":{"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>.","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>","short":"S. Sanna, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 2272–2274.","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>.","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>.","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} }","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>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","funded_apc":"1","_id":"13838","page":"2272-2274","volume":7,"user_id":"16199"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","date_created":"2019-10-15T07:44:38Z","abstract":[{"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>","lang":"eng"}],"citation":{"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>.","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>.","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>.","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} }"},"publication":"Materials Science Forum","volume":"645-648","user_id":"16199","doi":"10.4028/www.scientific.net/msf.645-648.403","_id":"13837","language":[{"iso":"eng"}],"page":"403-406","publication_status":"published","date_updated":"2025-12-16T07:45:12Z","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"},{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe"}],"year":"2010","title":"Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC","status":"public"},{"title":"Dissociative and molecular adsorption of water onα-Al2O3(0001)","year":"2010","author":[{"first_name":"S.","last_name":"Wippermann","full_name":"Wippermann, S."},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"P.","last_name":"Thissen","full_name":"Thissen, P."},{"id":"194","full_name":"Grundmeier, Guido","first_name":"Guido","last_name":"Grundmeier"}],"publication_identifier":{"issn":["1862-6351","1610-1642"]},"date_updated":"2025-12-16T07:43:16Z","publication_status":"published","intvolume":"         7","language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982423","publication":"physica status solidi (c)","issue":"2","date_created":"2019-10-15T07:55:59Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"302"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"status":"public","page":"137-140","funded_apc":"1","_id":"13843","user_id":"16199","volume":7,"citation":{"short":"S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (c) 7 (2010) 137–140.","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>.","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>.","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>","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} }","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>","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>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"short":"E. Rauls, S. Blankenburg, W.G. Schmidt, Physical Review B 81 (2010).","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>.","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>.","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>."},"status":"public","volume":81,"user_id":"16199","_id":"13836","funded_apc":"1","publication":"Physical Review B","issue":"12","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-10-15T07:43:20Z","intvolume":"        81","publication_status":"published","date_updated":"2025-12-16T07:46:10Z","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"full_name":"Blankenburg, S.","first_name":"S.","last_name":"Blankenburg"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"year":"2010","title":"Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)","doi":"10.1103/physrevb.81.125401","language":[{"iso":"eng"}]},{"page":"145-148","funded_apc":"1","_id":"13842","user_id":"16199","volume":7,"status":"public","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). 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Schmidt, Physical Review Letters 105 (2010)."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"year":"2010","title":"Defects in carbon implanted silicon calculated by classical potentials and first-principles methods","status":"public","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"last_name":"Zirkelbach","first_name":"F.","full_name":"Zirkelbach, F."},{"full_name":"Stritzker, B.","first_name":"B.","last_name":"Stritzker"},{"full_name":"Nordlund, K.","last_name":"Nordlund","first_name":"K."},{"first_name":"J. K. N.","last_name":"Lindner","full_name":"Lindner, J. K. N."},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Rauls","first_name":"E.","full_name":"Rauls, E."}],"date_updated":"2025-12-16T07:49:57Z","publication_status":"published","intvolume":"        82","_id":"13828","funded_apc":"1","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.82.094110","user_id":"16199","volume":82,"publication":"Physical Review B","issue":"9","citation":{"short":"F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 82 (2010).","chicago":"Zirkelbach, F., B. Stritzker, K. Nordlund, J. K. N. Lindner, Wolf Gero Schmidt, and E. Rauls. “Defects in Carbon Implanted Silicon Calculated by Classical Potentials and First-Principles Methods.” <i>Physical Review B</i> 82, no. 9 (2010). <a href=\"https://doi.org/10.1103/physrevb.82.094110\">https://doi.org/10.1103/physrevb.82.094110</a>.","apa":"Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W. G., &#38; Rauls, E. (2010). Defects in carbon implanted silicon calculated by classical potentials and first-principles methods. <i>Physical Review B</i>, <i>82</i>(9). <a href=\"https://doi.org/10.1103/physrevb.82.094110\">https://doi.org/10.1103/physrevb.82.094110</a>","ieee":"F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Defects in carbon implanted silicon calculated by classical potentials and first-principles methods,” <i>Physical Review B</i>, vol. 82, no. 9, 2010, doi: <a href=\"https://doi.org/10.1103/physrevb.82.094110\">10.1103/physrevb.82.094110</a>.","ama":"Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Defects in carbon implanted silicon calculated by classical potentials and first-principles methods. <i>Physical Review B</i>. 2010;82(9). doi:<a href=\"https://doi.org/10.1103/physrevb.82.094110\">10.1103/physrevb.82.094110</a>","bibtex":"@article{Zirkelbach_Stritzker_Nordlund_Lindner_Schmidt_Rauls_2010, title={Defects in carbon implanted silicon calculated by classical potentials and first-principles methods}, volume={82}, DOI={<a href=\"https://doi.org/10.1103/physrevb.82.094110\">10.1103/physrevb.82.094110</a>}, number={9}, journal={Physical Review B}, author={Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Lindner, J. K. N. and Schmidt, Wolf Gero and Rauls, E.}, year={2010} }","mla":"Zirkelbach, F., et al. “Defects in Carbon Implanted Silicon Calculated by Classical Potentials and First-Principles Methods.” <i>Physical Review B</i>, vol. 82, no. 9, 2010, doi:<a href=\"https://doi.org/10.1103/physrevb.82.094110\">10.1103/physrevb.82.094110</a>."},"date_created":"2019-10-15T07:28:11Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}]}]