[{"status":"public","abstract":[{"text":"Atomistic simulations in the framework of the density functional theory have been used to model morphologic and vibrational properties of lithium niobate–lithium tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters such as the crystal volume and the lattice parameters a and c vary roughly linearly from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior. Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes become harder with increasing Nb concentration. TO3 becomes softer with increasing Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes are characterized by a pronounced stoichiometry dependence. Frequency shifts as large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore, spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy), can be employed for a direct and non-destructive determination of the crystal composition.","lang":"eng"}],"publication":"Ferroelectrics","type":"journal_article","language":[{"iso":"eng"}],"keyword":["Ferroelectrics","vibrational properties","LiNbO3","LiTaO3","mixed crystals"],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"user_id":"14931","_id":"13520","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":"63-68","intvolume":"       447","citation":{"ama":"Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. <i>Ferroelectrics</i>. 2013;447(1):63-68. doi:<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>","chicago":"Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” <i>Ferroelectrics</i> 447, no. 1 (2013): 63–68. <a href=\"https://doi.org/10.1080/00150193.2013.821893\">https://doi.org/10.1080/00150193.2013.821893</a>.","ieee":"S. Sanna <i>et al.</i>, “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,” <i>Ferroelectrics</i>, vol. 447, no. 1, pp. 63–68, 2013, doi: <a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>.","bibtex":"@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013, title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447}, DOI={<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>}, number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }","short":"S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics 447 (2013) 63–68.","mla":"Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” <i>Ferroelectrics</i>, vol. 447, no. 1, 2013, pp. 63–68, doi:<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>.","apa":"Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M., Widhalm, A., &#38; Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. <i>Ferroelectrics</i>, <i>447</i>(1), 63–68. <a href=\"https://doi.org/10.1080/00150193.2013.821893\">https://doi.org/10.1080/00150193.2013.821893</a>"},"year":"2013","issue":"1","publication_identifier":{"issn":["0015-0193","1563-5112"]},"publication_status":"published","doi":"10.1080/00150193.2013.821893","title":"Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals","volume":447,"date_created":"2019-09-30T13:50:40Z","author":[{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"first_name":"A.","full_name":"Riefer, A.","last_name":"Riefer"},{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Gerhard","id":"53","full_name":"Berth, Gerhard","last_name":"Berth"},{"full_name":"Rüsing, Michael","id":"22501","orcid":"0000-0003-4682-4577","last_name":"Rüsing","first_name":"Michael"},{"first_name":"A.","full_name":"Widhalm, A.","last_name":"Widhalm"},{"first_name":"Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944","id":"606","full_name":"Zrenner, Artur"}],"date_updated":"2023-10-09T08:22:10Z"},{"year":"2013","page":"1-17","intvolume":"        35","citation":{"ama":"Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. <i>Journal of Computational Chemistry</i>. 2013;35(1-2):1-17. doi:<a href=\"https://doi.org/10.1002/jcc.23449\">10.1002/jcc.23449</a>","chicago":"Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal of Computational Chemistry</i> 35, no. 1–2 (2013): 1–17. <a href=\"https://doi.org/10.1002/jcc.23449\">https://doi.org/10.1002/jcc.23449</a>.","ieee":"A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†,” <i>Journal of Computational Chemistry</i>, vol. 35, no. 1–2, pp. 1–17, 2013, doi: <a href=\"https://doi.org/10.1002/jcc.23449\">10.1002/jcc.23449</a>.","apa":"Jesser, A., Rohrmüller, M., Schmidt, W. G., &#38; Herres-Pawlis, S. (2013). Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. <i>Journal of Computational Chemistry</i>, <i>35</i>(1–2), 1–17. <a href=\"https://doi.org/10.1002/jcc.23449\">https://doi.org/10.1002/jcc.23449</a>","short":"A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 1–17.","bibtex":"@article{Jesser_Rohrmüller_Schmidt_Herres-Pawlis_2013, title={Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†}, volume={35}, DOI={<a href=\"https://doi.org/10.1002/jcc.23449\">10.1002/jcc.23449</a>}, number={1–2}, journal={Journal of Computational Chemistry}, author={Jesser, Anton and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2013}, pages={1–17} }","mla":"Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal of Computational Chemistry</i>, vol. 35, no. 1–2, 2013, pp. 1–17, doi:<a href=\"https://doi.org/10.1002/jcc.23449\">10.1002/jcc.23449</a>."},"publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","issue":"1-2","title":"Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†","doi":"10.1002/jcc.23449","date_updated":"2025-12-05T10:27:51Z","volume":35,"date_created":"2019-09-30T13:44:05Z","author":[{"first_name":"Anton","last_name":"Jesser","full_name":"Jesser, Anton"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, Sonja","first_name":"Sonja"}],"status":"public","publication":"Journal of Computational Chemistry","type":"journal_article","language":[{"iso":"eng"}],"_id":"13517","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"27"}],"user_id":"16199"},{"_id":"13521","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","language":[{"iso":"eng"}],"publication":"Physical Review B","type":"journal_article","status":"public","date_updated":"2025-12-05T10:30:36Z","volume":88,"author":[{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"first_name":"S.","last_name":"Rode","full_name":"Rode, S."},{"last_name":"Hölscher","full_name":"Hölscher, R.","first_name":"R."},{"first_name":"S.","last_name":"Klassen","full_name":"Klassen, S."},{"first_name":"C.","last_name":"Marutschke","full_name":"Marutschke, C."},{"full_name":"Kobayashi, K.","last_name":"Kobayashi","first_name":"K."},{"full_name":"Yamada, H.","last_name":"Yamada","first_name":"H."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"A.","full_name":"Kühnle, A.","last_name":"Kühnle"}],"date_created":"2019-09-30T13:54:23Z","title":"Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces","doi":"10.1103/physrevb.88.115422","publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","year":"2013","intvolume":"        88","citation":{"apa":"Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi, K., Yamada, H., Schmidt, W. G., &#38; Kühnle, A. (2013). Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. <i>Physical Review B</i>, <i>88</i>. <a href=\"https://doi.org/10.1103/physrevb.88.115422\">https://doi.org/10.1103/physrevb.88.115422</a>","bibtex":"@article{Sanna_Rode_Hölscher_Klassen_Marutschke_Kobayashi_Yamada_Schmidt_Kühnle_2013, title={Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces}, volume={88}, DOI={<a href=\"https://doi.org/10.1103/physrevb.88.115422\">10.1103/physrevb.88.115422</a>}, journal={Physical Review B}, author={Sanna, S. and Rode, S. and Hölscher, R. and Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A.}, year={2013} }","short":"S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).","mla":"Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” <i>Physical Review B</i>, vol. 88, 2013, doi:<a href=\"https://doi.org/10.1103/physrevb.88.115422\">10.1103/physrevb.88.115422</a>.","chicago":"Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” <i>Physical Review B</i> 88 (2013). <a href=\"https://doi.org/10.1103/physrevb.88.115422\">https://doi.org/10.1103/physrevb.88.115422</a>.","ieee":"S. Sanna <i>et al.</i>, “Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces,” <i>Physical Review B</i>, vol. 88, 2013, doi: <a href=\"https://doi.org/10.1103/physrevb.88.115422\">10.1103/physrevb.88.115422</a>.","ama":"Sanna S, Rode S, Hölscher R, et al. Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. <i>Physical Review B</i>. 2013;88. doi:<a href=\"https://doi.org/10.1103/physrevb.88.115422\">10.1103/physrevb.88.115422</a>"}},{"status":"public","publication":"Surface Science","type":"journal_article","language":[{"iso":"eng"}],"_id":"13522","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","year":"2013","page":"242-248","intvolume":"       617","citation":{"chicago":"Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA on NaCl(100) and KCl(100).” <i>Surface Science</i> 617 (2013): 242–48. <a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">https://doi.org/10.1016/j.susc.2013.08.003</a>.","ieee":"H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” <i>Surface Science</i>, vol. 617, pp. 242–248, 2013, doi: <a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">10.1016/j.susc.2013.08.003</a>.","ama":"Aldahhak H, Schmidt WG, Rauls E. Adsorption of PTCDA on NaCl(100) and KCl(100). <i>Surface Science</i>. 2013;617:242-248. doi:<a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">10.1016/j.susc.2013.08.003</a>","apa":"Aldahhak, H., Schmidt, W. G., &#38; Rauls, E. (2013). Adsorption of PTCDA on NaCl(100) and KCl(100). <i>Surface Science</i>, <i>617</i>, 242–248. <a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">https://doi.org/10.1016/j.susc.2013.08.003</a>","mla":"Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).” <i>Surface Science</i>, vol. 617, 2013, pp. 242–48, doi:<a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">10.1016/j.susc.2013.08.003</a>.","short":"H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.","bibtex":"@article{Aldahhak_Schmidt_Rauls_2013, title={Adsorption of PTCDA on NaCl(100) and KCl(100)}, volume={617}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">10.1016/j.susc.2013.08.003</a>}, journal={Surface Science}, author={Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E.}, year={2013}, pages={242–248} }"},"publication_identifier":{"issn":["0039-6028"]},"publication_status":"published","title":"Adsorption of PTCDA on NaCl(100) and KCl(100)","doi":"10.1016/j.susc.2013.08.003","date_updated":"2025-12-05T10:30:08Z","volume":617,"date_created":"2019-09-30T13:59:04Z","author":[{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."}]},{"date_updated":"2025-12-05T10:30:58Z","volume":447,"date_created":"2019-09-30T13:49:40Z","author":[{"full_name":"Riefer, A.","last_name":"Riefer","first_name":"A."},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","doi":"10.1080/00150193.2013.821904","publication_identifier":{"issn":["0015-0193","1563-5112"]},"publication_status":"published","year":"2013","intvolume":"       447","page":"78-85","citation":{"apa":"Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>, <i>447</i>, 78–85. <a href=\"https://doi.org/10.1080/00150193.2013.821904\">https://doi.org/10.1080/00150193.2013.821904</a>","short":"A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.","mla":"Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i>, vol. 447, 2013, pp. 78–85, doi:<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>.","bibtex":"@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>}, journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}, year={2013}, pages={78–85} }","ieee":"A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” <i>Ferroelectrics</i>, vol. 447, pp. 78–85, 2013, doi: <a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>.","chicago":"Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i> 447 (2013): 78–85. <a href=\"https://doi.org/10.1080/00150193.2013.821904\">https://doi.org/10.1080/00150193.2013.821904</a>.","ama":"Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>. 2013;447:78-85. doi:<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>"},"_id":"13519","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","language":[{"iso":"eng"}],"publication":"Ferroelectrics","type":"journal_article","status":"public"},{"doi":"10.1103/physrevlett.110.136803","title":"Atomic Structure of Interface States in Silicon Heterojunction Solar Cells","date_created":"2019-09-30T14:18:37Z","author":[{"last_name":"George","full_name":"George, B. M.","first_name":"B. M."},{"full_name":"Behrends, J.","last_name":"Behrends","first_name":"J."},{"first_name":"A.","full_name":"Schnegg, A.","last_name":"Schnegg"},{"first_name":"T. F.","last_name":"Schulze","full_name":"Schulze, T. F."},{"full_name":"Fehr, M.","last_name":"Fehr","first_name":"M."},{"first_name":"L.","full_name":"Korte, L.","last_name":"Korte"},{"last_name":"Rech","full_name":"Rech, B.","first_name":"B."},{"last_name":"Lips","full_name":"Lips, K.","first_name":"K."},{"first_name":"M.","full_name":"Rohrmüller, M.","last_name":"Rohrmüller"},{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"volume":110,"date_updated":"2025-12-05T10:49:37Z","citation":{"ama":"George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. <i>Physical Review Letters</i>. 2013;110(13). doi:<a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>","ieee":"B. M. George <i>et al.</i>, “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” <i>Physical Review Letters</i>, vol. 110, no. 13, 2013, doi: <a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>.","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>.","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).","bibtex":"@article{George_Behrends_Schnegg_Schulze_Fehr_Korte_Rech_Lips_Rohrmüller_Rauls_et al._2013, title={Atomic Structure of Interface States in Silicon Heterojunction Solar Cells}, volume={110}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>}, number={13}, journal={Physical Review Letters}, author={George, B. M. and Behrends, J. and Schnegg, A. and Schulze, T. F. and Fehr, M. and Korte, L. and Rech, B. and Lips, K. and Rohrmüller, M. and Rauls, E. and et al.}, year={2013} }","mla":"George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” <i>Physical Review Letters</i>, vol. 110, no. 13, 2013, doi:<a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>.","apa":"George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte, L., Rech, B., Lips, K., Rohrmüller, M., Rauls, E., Schmidt, W. G., &#38; Gerstmann, U. (2013). 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>"},"intvolume":"       110","year":"2013","issue":"13","publication_status":"published","publication_identifier":{"issn":["0031-9007","1079-7114"]},"language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13528","status":"public","type":"journal_article","publication":"Physical Review Letters"},{"language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13527","status":"public","type":"journal_article","publication":"Journal of Computational Chemistry","doi":"10.1002/jcc.23230","title":"Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory","date_created":"2019-09-30T14:17:17Z","author":[{"last_name":"Rohrmüller","full_name":"Rohrmüller, M.","first_name":"M."},{"full_name":"Herres-Pawlis, S.","last_name":"Herres-Pawlis","first_name":"S."},{"full_name":"Witte, M.","last_name":"Witte","first_name":"M."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"volume":34,"date_updated":"2025-12-05T10:50:08Z","citation":{"chicago":"Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i> 34 (2013): 1035–45. <a href=\"https://doi.org/10.1002/jcc.23230\">https://doi.org/10.1002/jcc.23230</a>.","ieee":"M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” <i>Journal of Computational Chemistry</i>, vol. 34, pp. 1035–1045, 2013, doi: <a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>.","ama":"Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. <i>Journal of Computational Chemistry</i>. 2013;34:1035-1045. doi:<a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>","apa":"Rohrmüller, M., Herres-Pawlis, S., Witte, M., &#38; Schmidt, W. G. (2013). Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. <i>Journal of Computational Chemistry</i>, <i>34</i>, 1035–1045. <a href=\"https://doi.org/10.1002/jcc.23230\">https://doi.org/10.1002/jcc.23230</a>","short":"M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.","bibtex":"@article{Rohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title={Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory}, volume={34}, DOI={<a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>}, journal={Journal of Computational Chemistry}, author={Rohrmüller, M. and Herres-Pawlis, S. and Witte, M. and Schmidt, Wolf Gero}, year={2013}, pages={1035–1045} }","mla":"Rohrmüller, M., et al. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i>, vol. 34, 2013, pp. 1035–45, doi:<a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>."},"page":"1035-1045","intvolume":"        34","year":"2013","publication_status":"published","publication_identifier":{"issn":["0192-8651"]}},{"language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000319391000002"]},"file":[{"relation":"main_file","date_updated":"2020-08-30T14:53:40Z","date_created":"2020-08-27T22:06:46Z","description":"© 2013 American Physical Society","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","file_id":"18478","access_level":"open_access","content_type":"application/pdf","creator":"schindlm","file_size":791961,"file_name":"PhysRevB.87.195208.pdf"}],"abstract":[{"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 for the stoichiometric material yield a dielectric function 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 the inclusion of self-energy effects in the nonlinear optical response leads to a better agreement with experiments. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components, further improving the agreement between experiments and theory.","lang":"eng"}],"publication":"Physical Review B","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","date_created":"2019-09-30T14:11:18Z","publisher":"American Physical Society","year":"2013","issue":"19","quality_controlled":"1","file_date_updated":"2020-08-30T14:53:40Z","article_number":"195208","article_type":"original","isi":"1","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13525","status":"public","type":"journal_article","doi":"10.1103/PhysRevB.87.195208","author":[{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"volume":87,"date_updated":"2025-12-05T10:51:45Z","oa":"1","citation":{"apa":"Riefer, A., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. <i>Physical Review B</i>, <i>87</i>(19), Article 195208. <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">https://doi.org/10.1103/PhysRevB.87.195208</a>","mla":"Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” <i>Physical Review B</i>, vol. 87, no. 19, 195208, American Physical Society, 2013, doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>.","bibtex":"@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response of stoichiometric and congruent lithium niobate from first-principles calculations}, volume={87}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>}, number={19195208}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2013} }","short":"A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).","ama":"Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. <i>Physical Review B</i>. 2013;87(19). doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>","ieee":"A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” <i>Physical Review B</i>, vol. 87, no. 19, Art. no. 195208, 2013, doi: <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>.","chicago":"Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” <i>Physical Review B</i> 87, no. 19 (2013). <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">https://doi.org/10.1103/PhysRevB.87.195208</a>."},"intvolume":"        87","publication_status":"published","publication_identifier":{"issn":["1098-0121"],"eissn":["1550-235X"]},"has_accepted_license":"1"},{"publication_identifier":{"issn":["0002-7863","1520-5126"]},"publication_status":"published","year":"2013","page":"4282-4290","citation":{"ama":"Tautz R, Da Como E, Wiebeler C, et al. Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length. <i>Journal of the American Chemical Society</i>. Published online 2013:4282-4290. doi:<a href=\"https://doi.org/10.1021/ja309252a\">10.1021/ja309252a</a>","chicago":"Tautz, Raphael, Enrico Da Como, Christian Wiebeler, Giancarlo Soavi, Ines Dumsch, Nils Fröhlich, Giulia Grancini, et al. “Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length.” <i>Journal of the American Chemical Society</i>, 2013, 4282–90. <a href=\"https://doi.org/10.1021/ja309252a\">https://doi.org/10.1021/ja309252a</a>.","ieee":"R. Tautz <i>et al.</i>, “Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length,” <i>Journal of the American Chemical Society</i>, pp. 4282–4290, 2013, doi: <a href=\"https://doi.org/10.1021/ja309252a\">10.1021/ja309252a</a>.","bibtex":"@article{Tautz_Da Como_Wiebeler_Soavi_Dumsch_Fröhlich_Grancini_Allard_Scherf_Cerullo_et al._2013, title={Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length}, DOI={<a href=\"https://doi.org/10.1021/ja309252a\">10.1021/ja309252a</a>}, journal={Journal of the American Chemical Society}, author={Tautz, Raphael and Da Como, Enrico and Wiebeler, Christian and Soavi, Giancarlo and Dumsch, Ines and Fröhlich, Nils and Grancini, Giulia and Allard, Sybille and Scherf, Ullrich and Cerullo, Giulio and et al.}, year={2013}, pages={4282–4290} }","mla":"Tautz, Raphael, et al. “Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length.” <i>Journal of the American Chemical Society</i>, 2013, pp. 4282–90, doi:<a href=\"https://doi.org/10.1021/ja309252a\">10.1021/ja309252a</a>.","short":"R. Tautz, E. Da Como, C. Wiebeler, G. Soavi, I. Dumsch, N. Fröhlich, G. Grancini, S. Allard, U. Scherf, G. Cerullo, S. Schumacher, J. Feldmann, Journal of the American Chemical Society (2013) 4282–4290.","apa":"Tautz, R., Da Como, E., Wiebeler, C., Soavi, G., Dumsch, I., Fröhlich, N., Grancini, G., Allard, S., Scherf, U., Cerullo, G., Schumacher, S., &#38; Feldmann, J. (2013). Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length. <i>Journal of the American Chemical Society</i>, 4282–4290. <a href=\"https://doi.org/10.1021/ja309252a\">https://doi.org/10.1021/ja309252a</a>"},"date_updated":"2025-12-05T14:53:44Z","date_created":"2020-02-10T12:01:26Z","author":[{"first_name":"Raphael","last_name":"Tautz","full_name":"Tautz, Raphael"},{"first_name":"Enrico","full_name":"Da Como, Enrico","last_name":"Da Como"},{"last_name":"Wiebeler","full_name":"Wiebeler, Christian","first_name":"Christian"},{"first_name":"Giancarlo","last_name":"Soavi","full_name":"Soavi, Giancarlo"},{"full_name":"Dumsch, Ines","last_name":"Dumsch","first_name":"Ines"},{"full_name":"Fröhlich, Nils","last_name":"Fröhlich","first_name":"Nils"},{"first_name":"Giulia","full_name":"Grancini, Giulia","last_name":"Grancini"},{"first_name":"Sybille","last_name":"Allard","full_name":"Allard, Sybille"},{"first_name":"Ullrich","last_name":"Scherf","full_name":"Scherf, Ullrich"},{"first_name":"Giulio","full_name":"Cerullo, Giulio","last_name":"Cerullo"},{"full_name":"Schumacher, Stefan","id":"27271","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan"},{"full_name":"Feldmann, Jochen","last_name":"Feldmann","first_name":"Jochen"}],"title":"Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length","doi":"10.1021/ja309252a","publication":"Journal of the American Chemical Society","type":"journal_article","status":"public","_id":"15867","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","language":[{"iso":"eng"}]},{"date_updated":"2025-12-05T14:53:15Z","date_created":"2020-02-10T12:00:25Z","author":[{"first_name":"Vincenzo","last_name":"Ardizzone","full_name":"Ardizzone, Vincenzo"},{"first_name":"Przemyslaw","last_name":"Lewandowski","full_name":"Lewandowski, Przemyslaw"},{"full_name":"Luk, M. H.","last_name":"Luk","first_name":"M. H."},{"last_name":"Tse","full_name":"Tse, Y. C.","first_name":"Y. C."},{"last_name":"Kwong","full_name":"Kwong, N. H.","first_name":"N. H."},{"first_name":"Andreas","last_name":"Lücke","full_name":"Lücke, Andreas"},{"first_name":"Marco","last_name":"Abbarchi","full_name":"Abbarchi, Marco"},{"first_name":"Emmanuel","full_name":"Baudin, Emmanuel","last_name":"Baudin"},{"first_name":"Elisabeth","full_name":"Galopin, Elisabeth","last_name":"Galopin"},{"first_name":"Jacqueline","full_name":"Bloch, Jacqueline","last_name":"Bloch"},{"first_name":"Aristide","full_name":"Lemaitre, Aristide","last_name":"Lemaitre"},{"first_name":"P. T.","full_name":"Leung, P. T.","last_name":"Leung"},{"first_name":"Philippe","full_name":"Roussignol, Philippe","last_name":"Roussignol"},{"last_name":"Binder","full_name":"Binder, Rolf","first_name":"Rolf"},{"full_name":"Tignon, Jerome","last_name":"Tignon","first_name":"Jerome"},{"full_name":"Schumacher, Stefan","id":"27271","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"}],"title":"Formation and control of Turing patterns in a coherent quantum fluid","doi":"10.1038/srep03016","publication_identifier":{"issn":["2045-2322"]},"publication_status":"published","year":"2013","citation":{"short":"V. Ardizzone, P. Lewandowski, M.H. Luk, Y.C. Tse, N.H. Kwong, A. Lücke, M. Abbarchi, E. Baudin, E. Galopin, J. Bloch, A. Lemaitre, P.T. Leung, P. Roussignol, R. Binder, J. Tignon, S. Schumacher, Scientific Reports (2013).","mla":"Ardizzone, Vincenzo, et al. “Formation and Control of Turing Patterns in a Coherent Quantum Fluid.” <i>Scientific Reports</i>, 2013, doi:<a href=\"https://doi.org/10.1038/srep03016\">10.1038/srep03016</a>.","bibtex":"@article{Ardizzone_Lewandowski_Luk_Tse_Kwong_Lücke_Abbarchi_Baudin_Galopin_Bloch_et al._2013, title={Formation and control of Turing patterns in a coherent quantum fluid}, DOI={<a href=\"https://doi.org/10.1038/srep03016\">10.1038/srep03016</a>}, journal={Scientific Reports}, author={Ardizzone, Vincenzo and Lewandowski, Przemyslaw and Luk, M. H. and Tse, Y. C. and Kwong, N. H. and Lücke, Andreas and Abbarchi, Marco and Baudin, Emmanuel and Galopin, Elisabeth and Bloch, Jacqueline and et al.}, year={2013} }","apa":"Ardizzone, V., Lewandowski, P., Luk, M. H., Tse, Y. C., Kwong, N. H., Lücke, A., Abbarchi, M., Baudin, E., Galopin, E., Bloch, J., Lemaitre, A., Leung, P. T., Roussignol, P., Binder, R., Tignon, J., &#38; Schumacher, S. (2013). Formation and control of Turing patterns in a coherent quantum fluid. <i>Scientific Reports</i>. <a href=\"https://doi.org/10.1038/srep03016\">https://doi.org/10.1038/srep03016</a>","ieee":"V. Ardizzone <i>et al.</i>, “Formation and control of Turing patterns in a coherent quantum fluid,” <i>Scientific Reports</i>, 2013, doi: <a href=\"https://doi.org/10.1038/srep03016\">10.1038/srep03016</a>.","chicago":"Ardizzone, Vincenzo, Przemyslaw Lewandowski, M. H. Luk, Y. C. Tse, N. H. Kwong, Andreas Lücke, Marco Abbarchi, et al. “Formation and Control of Turing Patterns in a Coherent Quantum Fluid.” <i>Scientific Reports</i>, 2013. <a href=\"https://doi.org/10.1038/srep03016\">https://doi.org/10.1038/srep03016</a>.","ama":"Ardizzone V, Lewandowski P, Luk MH, et al. Formation and control of Turing patterns in a coherent quantum fluid. <i>Scientific Reports</i>. Published online 2013. doi:<a href=\"https://doi.org/10.1038/srep03016\">10.1038/srep03016</a>"},"_id":"15866","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","language":[{"iso":"eng"}],"publication":"Scientific Reports","type":"journal_article","status":"public"},{"status":"public","publication":"Physical Review B","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"15868","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"chicago":"Luk, M. H., Y. C. Tse, N. H. Kwong, P. T. Leung, Przemyslaw Lewandowski, R. Binder, and Stefan Schumacher. “Transverse Optical Instability Patterns in Semiconductor Microcavities: Polariton Scattering and Low-Intensity All-Optical Switching.” <i>Physical Review B</i>, 2013. <a href=\"https://doi.org/10.1103/physrevb.87.205307\">https://doi.org/10.1103/physrevb.87.205307</a>.","ieee":"M. H. Luk <i>et al.</i>, “Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching,” <i>Physical Review B</i>, 2013, doi: <a href=\"https://doi.org/10.1103/physrevb.87.205307\">10.1103/physrevb.87.205307</a>.","ama":"Luk MH, Tse YC, Kwong NH, et al. Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching. <i>Physical Review B</i>. Published online 2013. doi:<a href=\"https://doi.org/10.1103/physrevb.87.205307\">10.1103/physrevb.87.205307</a>","apa":"Luk, M. H., Tse, Y. C., Kwong, N. H., Leung, P. T., Lewandowski, P., Binder, R., &#38; Schumacher, S. (2013). Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.87.205307\">https://doi.org/10.1103/physrevb.87.205307</a>","short":"M.H. Luk, Y.C. Tse, N.H. Kwong, P.T. Leung, P. Lewandowski, R. Binder, S. Schumacher, Physical Review B (2013).","mla":"Luk, M. H., et al. “Transverse Optical Instability Patterns in Semiconductor Microcavities: Polariton Scattering and Low-Intensity All-Optical Switching.” <i>Physical Review B</i>, 2013, doi:<a href=\"https://doi.org/10.1103/physrevb.87.205307\">10.1103/physrevb.87.205307</a>.","bibtex":"@article{Luk_Tse_Kwong_Leung_Lewandowski_Binder_Schumacher_2013, title={Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching}, DOI={<a href=\"https://doi.org/10.1103/physrevb.87.205307\">10.1103/physrevb.87.205307</a>}, journal={Physical Review B}, author={Luk, M. H. and Tse, Y. C. and Kwong, N. H. and Leung, P. T. and Lewandowski, Przemyslaw and Binder, R. and Schumacher, Stefan}, year={2013} }"},"year":"2013","publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","doi":"10.1103/physrevb.87.205307","title":"Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching","date_created":"2020-02-10T12:02:14Z","author":[{"first_name":"M. H.","full_name":"Luk, M. H.","last_name":"Luk"},{"last_name":"Tse","full_name":"Tse, Y. C.","first_name":"Y. C."},{"last_name":"Kwong","full_name":"Kwong, N. H.","first_name":"N. H."},{"first_name":"P. T.","last_name":"Leung","full_name":"Leung, P. T."},{"full_name":"Lewandowski, Przemyslaw","last_name":"Lewandowski","first_name":"Przemyslaw"},{"last_name":"Binder","full_name":"Binder, R.","first_name":"R."},{"last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271","first_name":"Stefan"}],"date_updated":"2025-12-05T14:54:10Z"},{"doi":"10.1103/physrevb.88.035429","title":"Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields","volume":88,"author":[{"full_name":"Liu, Hong","last_name":"Liu","first_name":"Hong"},{"orcid":"0000-0003-4042-4951","last_name":"Schumacher","full_name":"Schumacher, Stefan","id":"27271","first_name":"Stefan"},{"first_name":"Torsten","full_name":"Meier, Torsten","id":"344","orcid":"0000-0001-8864-2072","last_name":"Meier"}],"date_created":"2020-02-10T12:04:34Z","date_updated":"2025-12-05T14:55:03Z","intvolume":"        88","citation":{"mla":"Liu, Hong, et al. “Selection Rules and Linear Absorption Spectra of Carbon Nanotubes in Axial Magnetic Fields.” <i>Physical Review B</i>, vol. 88, no. 3, 035429, 2013, doi:<a href=\"https://doi.org/10.1103/physrevb.88.035429\">10.1103/physrevb.88.035429</a>.","bibtex":"@article{Liu_Schumacher_Meier_2013, title={Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields}, volume={88}, DOI={<a href=\"https://doi.org/10.1103/physrevb.88.035429\">10.1103/physrevb.88.035429</a>}, number={3035429}, journal={Physical Review B}, author={Liu, Hong and Schumacher, Stefan and Meier, Torsten}, year={2013} }","short":"H. Liu, S. Schumacher, T. Meier, Physical Review B 88 (2013).","apa":"Liu, H., Schumacher, S., &#38; Meier, T. (2013). Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields. <i>Physical Review B</i>, <i>88</i>(3), Article 035429. <a href=\"https://doi.org/10.1103/physrevb.88.035429\">https://doi.org/10.1103/physrevb.88.035429</a>","ama":"Liu H, Schumacher S, Meier T. Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields. <i>Physical Review B</i>. 2013;88(3). doi:<a href=\"https://doi.org/10.1103/physrevb.88.035429\">10.1103/physrevb.88.035429</a>","chicago":"Liu, Hong, Stefan Schumacher, and Torsten Meier. “Selection Rules and Linear Absorption Spectra of Carbon Nanotubes in Axial Magnetic Fields.” <i>Physical Review B</i> 88, no. 3 (2013). <a href=\"https://doi.org/10.1103/physrevb.88.035429\">https://doi.org/10.1103/physrevb.88.035429</a>.","ieee":"H. Liu, S. Schumacher, and T. Meier, “Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields,” <i>Physical Review B</i>, vol. 88, no. 3, Art. no. 035429, 2013, doi: <a href=\"https://doi.org/10.1103/physrevb.88.035429\">10.1103/physrevb.88.035429</a>."},"year":"2013","issue":"3","publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","language":[{"iso":"eng"}],"article_number":"035429","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"15871","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","abstract":[{"text":"We derive a transparent and easy-to-use analytic expression for the selection rules and the optical dipole matrix elements for carbon nanotubes of arbitrary chirality in the presence of axial magnetic fields using a single-orbital π-electron tight-binding model. From this, we calculate the linear absorption spectrum for arbitrary polarization directions of the incident light, providing insight into all optically allowed transition. We show that the transverse absorption peaks can be selectively excited with circularly polarized light and spectrally resolved in an axial magnetic field.","lang":"eng"}],"publication":"Physical Review B","type":"journal_article"},{"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","page":"6889-6895","citation":{"ieee":"S. Ling, S. Schumacher, I. Galbraith, and M. J. Paterson, “Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes,” <i>The Journal of Physical Chemistry C</i>, pp. 6889–6895, 2013, doi: <a href=\"https://doi.org/10.1021/jp401359a\">10.1021/jp401359a</a>.","chicago":"Ling, Sanliang, Stefan Schumacher, Ian Galbraith, and Martin J. Paterson. “Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes.” <i>The Journal of Physical Chemistry C</i>, 2013, 6889–95. <a href=\"https://doi.org/10.1021/jp401359a\">https://doi.org/10.1021/jp401359a</a>.","ama":"Ling S, Schumacher S, Galbraith I, Paterson MJ. Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes. <i>The Journal of Physical Chemistry C</i>. Published online 2013:6889-6895. doi:<a href=\"https://doi.org/10.1021/jp401359a\">10.1021/jp401359a</a>","bibtex":"@article{Ling_Schumacher_Galbraith_Paterson_2013, title={Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes}, DOI={<a href=\"https://doi.org/10.1021/jp401359a\">10.1021/jp401359a</a>}, journal={The Journal of Physical Chemistry C}, author={Ling, Sanliang and Schumacher, Stefan and Galbraith, Ian and Paterson, Martin J.}, year={2013}, pages={6889–6895} }","mla":"Ling, Sanliang, et al. “Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes.” <i>The Journal of Physical Chemistry C</i>, 2013, pp. 6889–95, doi:<a href=\"https://doi.org/10.1021/jp401359a\">10.1021/jp401359a</a>.","short":"S. Ling, S. Schumacher, I. Galbraith, M.J. Paterson, The Journal of Physical Chemistry C (2013) 6889–6895.","apa":"Ling, S., Schumacher, S., Galbraith, I., &#38; Paterson, M. J. (2013). Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes. <i>The Journal of Physical Chemistry C</i>, 6889–6895. <a href=\"https://doi.org/10.1021/jp401359a\">https://doi.org/10.1021/jp401359a</a>"},"year":"2013","date_created":"2020-02-10T12:03:41Z","author":[{"first_name":"Sanliang","full_name":"Ling, Sanliang","last_name":"Ling"},{"id":"27271","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan"},{"first_name":"Ian","last_name":"Galbraith","full_name":"Galbraith, Ian"},{"first_name":"Martin J.","full_name":"Paterson, Martin J.","last_name":"Paterson"}],"date_updated":"2025-12-05T14:54:35Z","doi":"10.1021/jp401359a","title":"Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes","publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"15870","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}]},{"year":"2013","citation":{"apa":"Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>, <i>447</i>, 78–85. <a href=\"https://doi.org/10.1080/00150193.2013.821904\">https://doi.org/10.1080/00150193.2013.821904</a>","short":"A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.","bibtex":"@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>}, journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}, year={2013}, pages={78–85} }","mla":"Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i>, vol. 447, 2013, pp. 78–85, doi:<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>.","ieee":"A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” <i>Ferroelectrics</i>, vol. 447, pp. 78–85, 2013, doi: <a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>.","chicago":"Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i> 447 (2013): 78–85. <a href=\"https://doi.org/10.1080/00150193.2013.821904\">https://doi.org/10.1080/00150193.2013.821904</a>.","ama":"Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>. 2013;447:78-85. doi:<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>"},"page":"78-85","intvolume":"       447","publication_status":"published","publication_identifier":{"issn":["0015-0193","1563-5112"]},"title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","doi":"10.1080/00150193.2013.821904","date_updated":"2025-12-16T07:52:52Z","date_created":"2019-10-15T06:45:01Z","author":[{"last_name":"Riefer","full_name":"Riefer, A.","first_name":"A."},{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"volume":447,"status":"public","type":"journal_article","publication":"Ferroelectrics","language":[{"iso":"eng"}],"funded_apc":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13819","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","publisher":"Springer","date_created":"2020-08-27T21:48:43Z","year":"2013","quality_controlled":"1","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000360004100009"]},"abstract":[{"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.","lang":"eng"}],"file":[{"creator":"schindlm","file_name":"Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf","file_size":517819,"content_type":"application/pdf","date_created":"2020-08-28T15:34:44Z","date_updated":"2020-08-30T14:57:36Z","file_id":"18586","access_level":"closed","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","description":"© 2013 Springer International Publishing, Switzerland","relation":"main_file"}],"publication":"High Performance Computing in Science and Engineering ‘13","doi":"10.1007/978-3-319-02165-2_8","date_updated":"2025-12-16T08:07:02Z","author":[{"first_name":"Arthur","full_name":"Riefer, Arthur","last_name":"Riefer"},{"last_name":"Rohrmüller","full_name":"Rohrmüller, Martin","first_name":"Martin"},{"last_name":"Landmann","full_name":"Landmann, Marc","first_name":"Marc"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"first_name":"Eva","full_name":"Rauls, Eva","last_name":"Rauls"},{"full_name":"Vollmers, Nora Jenny","last_name":"Vollmers","first_name":"Nora Jenny"},{"last_name":"Hölscher","full_name":"Hölscher, Rebecca","first_name":"Rebecca"},{"last_name":"Witte","full_name":"Witte, Matthias","first_name":"Matthias"},{"first_name":"Yanlu","full_name":"Li, Yanlu","last_name":"Li"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"place":"Cham","page":"93-104","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>","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>.","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.","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>","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} }","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.","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>."},"publication_identifier":{"isbn":["978-3-319-02164-5"],"eisbn":["978-3-319-02165-2"]},"has_accepted_license":"1","publication_status":"published","isi":"1","file_date_updated":"2020-08-30T14:57:36Z","_id":"18475","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"296"},{"_id":"295"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"series_title":"Transactions of the High Performance Computing Center, Stuttgart","user_id":"16199","editor":[{"first_name":"Wolfgang E.","full_name":"Nagel, Wolfgang E.","last_name":"Nagel"},{"last_name":"Kröner","full_name":"Kröner, Dietmar H.","first_name":"Dietmar H."},{"last_name":"Resch","full_name":"Resch, Michael M.","first_name":"Michael M."}],"status":"public","type":"book_chapter"},{"year":"2012","citation":{"chicago":"Reuter, Corin, Meike Frantz, Christian Lauter, Holger Block, and Thomas Tröster. “Simulation and Testing of Hybrid Structures Consisting of Press-Hardened Steel and CFRP,” 2012.","ieee":"C. Reuter, M. Frantz, C. Lauter, H. Block, and T. Tröster, “Simulation and testing of hybrid structures consisting of press-hardened steel and CFRP,” presented at the 1st International Conference on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS), Turin, Italy, 2012.","ama":"Reuter C, Frantz M, Lauter C, Block H, Tröster T. Simulation and testing of hybrid structures consisting of press-hardened steel and CFRP. In: ; 2012.","apa":"Reuter, C., Frantz, M., Lauter, C., Block, H., &#38; Tröster, T. (2012). Simulation and testing of hybrid structures consisting of press-hardened steel and CFRP. Presented at the 1st International Conference on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS), Turin, Italy.","mla":"Reuter, Corin, et al. <i>Simulation and Testing of Hybrid Structures Consisting of Press-Hardened Steel and CFRP</i>. 2012.","bibtex":"@inproceedings{Reuter_Frantz_Lauter_Block_Tröster_2012, title={Simulation and testing of hybrid structures consisting of press-hardened steel and CFRP}, author={Reuter, Corin and Frantz, Meike and Lauter, Christian and Block, Holger and Tröster, Thomas}, year={2012} }","short":"C. Reuter, M. Frantz, C. Lauter, H. Block, T. Tröster, in: 2012."},"date_updated":"2022-01-06T06:52:41Z","author":[{"first_name":"Corin","full_name":"Reuter, Corin","last_name":"Reuter"},{"first_name":"Meike","last_name":"Frantz","full_name":"Frantz, Meike"},{"last_name":"Lauter","full_name":"Lauter, Christian","first_name":"Christian"},{"last_name":"Block","full_name":"Block, Holger","first_name":"Holger"},{"id":"553","full_name":"Tröster, Thomas","last_name":"Tröster","first_name":"Thomas"}],"date_created":"2020-02-24T08:48:14Z","title":"Simulation and testing of hybrid structures consisting of press-hardened steel and CFRP","conference":{"start_date":"2012-06-18","name":"1st International Conference on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS)","location":"Turin, Italy","end_date":"2012-06-20"},"type":"conference","status":"public","_id":"15985","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"9"},{"_id":"321"},{"_id":"149"}],"user_id":"72008","language":[{"iso":"eng"}]},{"year":"2012","citation":{"bibtex":"@inproceedings{Lauter_Frantz_Kohler_Tröster_2012, title={Crash tests of hybrid structures consisting of sheet metal and local CFRP reinforcements}, author={Lauter, Christian and Frantz, Meike and Kohler, J. P. and Tröster, Thomas}, year={2012} }","mla":"Lauter, Christian, et al. <i>Crash Tests of Hybrid Structures Consisting of Sheet Metal and Local CFRP Reinforcements</i>. 2012.","short":"C. Lauter, M. Frantz, J.P. Kohler, T. Tröster, in: 2012.","apa":"Lauter, C., Frantz, M., Kohler, J. P., &#38; Tröster, T. (2012). Crash tests of hybrid structures consisting of sheet metal and local CFRP reinforcements. Presented at the 15th European Conference on Composite Materials (ECCM15), Venice, Italy.","ama":"Lauter C, Frantz M, Kohler JP, Tröster T. Crash tests of hybrid structures consisting of sheet metal and local CFRP reinforcements. In: ; 2012.","ieee":"C. Lauter, M. Frantz, J. P. Kohler, and T. Tröster, “Crash tests of hybrid structures consisting of sheet metal and local CFRP reinforcements,” presented at the 15th European Conference on Composite Materials (ECCM15), Venice, Italy, 2012.","chicago":"Lauter, Christian, Meike Frantz, J. P. Kohler, and Thomas Tröster. “Crash Tests of Hybrid Structures Consisting of Sheet Metal and Local CFRP Reinforcements,” 2012."},"title":"Crash tests of hybrid structures consisting of sheet metal and local CFRP reinforcements","conference":{"start_date":"2012-06-24","name":"15th European Conference on Composite Materials (ECCM15)","location":"Venice, Italy","end_date":"2012-06-28"},"date_updated":"2022-01-06T06:52:41Z","author":[{"full_name":"Lauter, Christian","last_name":"Lauter","first_name":"Christian"},{"last_name":"Frantz","full_name":"Frantz, Meike","first_name":"Meike"},{"first_name":"J. P.","full_name":"Kohler, J. P.","last_name":"Kohler"},{"id":"553","full_name":"Tröster, Thomas","last_name":"Tröster","first_name":"Thomas"}],"date_created":"2020-02-24T08:58:53Z","status":"public","type":"conference","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"15987","user_id":"72008","department":[{"_id":"9"},{"_id":"321"},{"_id":"149"}]},{"title":"Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping","doi":"10.1364/josab.29.000a36","date_updated":"2023-04-16T22:31:17Z","volume":29,"date_created":"2021-08-06T09:00:31Z","author":[{"id":"138","full_name":"Reichelt, Matthias","last_name":"Reichelt","first_name":"Matthias"},{"first_name":"Andrea","full_name":"Walther, Andrea","last_name":"Walther"},{"first_name":"Torsten","id":"344","full_name":"Meier, Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072"}],"year":"2012","intvolume":"        29","citation":{"ama":"Reichelt M, Walther A, Meier T. Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping. <i>Journal of the Optical Society of America B</i>. 2012;29(2). doi:<a href=\"https://doi.org/10.1364/josab.29.000a36\">10.1364/josab.29.000a36</a>","chicago":"Reichelt, Matthias, Andrea Walther, and Torsten Meier. “Tailoring the High-Harmonic Emission in Two-Level Systems and Semiconductors by Pulse Shaping.” <i>Journal of the Optical Society of America B</i> 29, no. 2 (2012). <a href=\"https://doi.org/10.1364/josab.29.000a36\">https://doi.org/10.1364/josab.29.000a36</a>.","ieee":"M. Reichelt, A. Walther, and T. Meier, “Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping,” <i>Journal of the Optical Society of America B</i>, vol. 29, no. 2, Art. no. A36, 2012, doi: <a href=\"https://doi.org/10.1364/josab.29.000a36\">10.1364/josab.29.000a36</a>.","mla":"Reichelt, Matthias, et al. “Tailoring the High-Harmonic Emission in Two-Level Systems and Semiconductors by Pulse Shaping.” <i>Journal of the Optical Society of America B</i>, vol. 29, no. 2, A36, 2012, doi:<a href=\"https://doi.org/10.1364/josab.29.000a36\">10.1364/josab.29.000a36</a>.","bibtex":"@article{Reichelt_Walther_Meier_2012, title={Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping}, volume={29}, DOI={<a href=\"https://doi.org/10.1364/josab.29.000a36\">10.1364/josab.29.000a36</a>}, number={2A36}, journal={Journal of the Optical Society of America B}, author={Reichelt, Matthias and Walther, Andrea and Meier, Torsten}, year={2012} }","short":"M. Reichelt, A. Walther, T. Meier, Journal of the Optical Society of America B 29 (2012).","apa":"Reichelt, M., Walther, A., &#38; Meier, T. (2012). Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping. <i>Journal of the Optical Society of America B</i>, <i>29</i>(2), Article A36. <a href=\"https://doi.org/10.1364/josab.29.000a36\">https://doi.org/10.1364/josab.29.000a36</a>"},"publication_identifier":{"issn":["0740-3224","1520-8540"]},"publication_status":"published","issue":"2","article_number":"A36","language":[{"iso":"eng"}],"_id":"22953","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"}],"user_id":"49063","abstract":[{"text":"The generation of specific high harmonics for an optical two-level system is elucidated. The desired emitted radiation can be induced by a carefully designed excitation pulse, which is found by a multiparameter optimization procedure. The presented mechanism can also be applied to semiconductor structures for which the calculations result in much higher emission frequencies. The optimization procedure is either performed using a genetic algorithm or a rigorous mathematical optimization technique.","lang":"eng"}],"status":"public","publication":"Journal of the Optical Society of America B","type":"journal_article"},{"status":"public","type":"conference","language":[{"iso":"eng"}],"department":[{"_id":"9"},{"_id":"321"},{"_id":"149"}],"user_id":"72008","_id":"15986","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"chicago":"Gorny, B., Frederik Hankeln, Christian Lauter, H. C. Schmidt, U. Damerow, Rolf Mahnken, H. J. Maier, Thomas Tröster, and Werner Homberg. “Simulation and Manufacturing of Deep Drawn Parts Reinforced by Carbon Fibre Prepregs,” 2012.","ieee":"B. Gorny <i>et al.</i>, “Simulation and manufacturing of deep drawn parts reinforced by carbon fibre prepregs,” presented at the 1st International Conference on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS), Turin, Italy, 2012.","ama":"Gorny B, Hankeln F, Lauter C, et al. Simulation and manufacturing of deep drawn parts reinforced by carbon fibre prepregs. In: ; 2012.","apa":"Gorny, B., Hankeln, F., Lauter, C., Schmidt, H. C., Damerow, U., Mahnken, R., Maier, H. J., Tröster, T., &#38; Homberg, W. (2012). <i>Simulation and manufacturing of deep drawn parts reinforced by carbon fibre prepregs</i>. 1st International Conference on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS), Turin, Italy.","bibtex":"@inproceedings{Gorny_Hankeln_Lauter_Schmidt_Damerow_Mahnken_Maier_Tröster_Homberg_2012, title={Simulation and manufacturing of deep drawn parts reinforced by carbon fibre prepregs}, author={Gorny, B. and Hankeln, Frederik and Lauter, Christian and Schmidt, H. C. and Damerow, U. and Mahnken, Rolf and Maier, H. J. and Tröster, Thomas and Homberg, Werner}, year={2012} }","short":"B. Gorny, F. Hankeln, C. Lauter, H.C. Schmidt, U. Damerow, R. Mahnken, H.J. Maier, T. Tröster, W. Homberg, in: 2012.","mla":"Gorny, B., et al. <i>Simulation and Manufacturing of Deep Drawn Parts Reinforced by Carbon Fibre Prepregs</i>. 2012."},"year":"2012","conference":{"location":"Turin, Italy","end_date":"2012-06-20","start_date":"2012-06-18","name":"1st International Conference on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS)"},"title":"Simulation and manufacturing of deep drawn parts reinforced by carbon fibre prepregs","date_created":"2020-02-24T08:55:25Z","author":[{"full_name":"Gorny, B.","last_name":"Gorny","first_name":"B."},{"first_name":"Frederik","id":"6695","full_name":"Hankeln, Frederik","last_name":"Hankeln"},{"first_name":"Christian","full_name":"Lauter, Christian","last_name":"Lauter"},{"first_name":"H. C.","full_name":"Schmidt, H. C.","last_name":"Schmidt"},{"first_name":"U.","last_name":"Damerow","full_name":"Damerow, U."},{"first_name":"Rolf","last_name":"Mahnken","full_name":"Mahnken, Rolf","id":"335"},{"full_name":"Maier, H. J.","last_name":"Maier","first_name":"H. J."},{"id":"553","full_name":"Tröster, Thomas","last_name":"Tröster","first_name":"Thomas"},{"last_name":"Homberg","full_name":"Homberg, Werner","id":"233","first_name":"Werner"}],"date_updated":"2023-05-24T08:14:45Z"},{"issue":"16","publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","intvolume":"        85","citation":{"mla":"Riefer, A., et al. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” <i>Physical Review B</i>, vol. 85, no. 16, 2012, doi:<a href=\"https://doi.org/10.1103/physrevb.85.165202\">10.1103/physrevb.85.165202</a>.","bibtex":"@article{Riefer_Rauls_Schmidt_Eberhard_Stoll_Mattay_2012, title={2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response}, volume={85}, DOI={<a href=\"https://doi.org/10.1103/physrevb.85.165202\">10.1103/physrevb.85.165202</a>}, number={16}, journal={Physical Review B}, author={Riefer, A. and Rauls, E. and Schmidt, Wolf Gero and Eberhard, J. and Stoll, I. and Mattay, J.}, year={2012} }","short":"A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical Review B 85 (2012).","apa":"Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., &#38; Mattay, J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. <i>Physical Review B</i>, <i>85</i>(16). <a href=\"https://doi.org/10.1103/physrevb.85.165202\">https://doi.org/10.1103/physrevb.85.165202</a>","ama":"Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J. 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. <i>Physical Review B</i>. 2012;85(16). doi:<a href=\"https://doi.org/10.1103/physrevb.85.165202\">10.1103/physrevb.85.165202</a>","chicago":"Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. Stoll, and J. Mattay. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” <i>Physical Review B</i> 85, no. 16 (2012). <a href=\"https://doi.org/10.1103/physrevb.85.165202\">https://doi.org/10.1103/physrevb.85.165202</a>.","ieee":"A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay, “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response,” <i>Physical Review B</i>, vol. 85, no. 16, 2012, doi: <a href=\"https://doi.org/10.1103/physrevb.85.165202\">10.1103/physrevb.85.165202</a>."},"year":"2012","volume":85,"author":[{"first_name":"A.","full_name":"Riefer, A.","last_name":"Riefer"},{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"J.","full_name":"Eberhard, J.","last_name":"Eberhard"},{"first_name":"I.","full_name":"Stoll, I.","last_name":"Stoll"},{"first_name":"J.","last_name":"Mattay","full_name":"Mattay, J."}],"date_created":"2019-09-30T14:53:08Z","date_updated":"2025-12-05T10:45:11Z","doi":"10.1103/physrevb.85.165202","title":"2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response","publication":"Physical Review B","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13546","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}]}]