[{"user_id":"14931","volume":447,"page":"63-68","_id":"13520","status":"public","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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.","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>.","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>"},"doi":"10.1080/00150193.2013.821893","language":[{"iso":"eng"}],"date_updated":"2023-10-09T08:22:10Z","publication_status":"published","intvolume":"       447","title":"Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals","year":"2013","publication_identifier":{"issn":["0015-0193","1563-5112"]},"author":[{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"last_name":"Riefer","first_name":"A.","full_name":"Riefer, A."},{"full_name":"Neufeld, Sergej","first_name":"Sergej","last_name":"Neufeld","id":"23261"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","id":"468"},{"id":"53","full_name":"Berth, Gerhard","first_name":"Gerhard","last_name":"Berth"},{"id":"22501","last_name":"Rüsing","orcid":"0000-0003-4682-4577","first_name":"Michael","full_name":"Rüsing, Michael"},{"last_name":"Widhalm","first_name":"A.","full_name":"Widhalm, A."},{"orcid":"0000-0002-5190-0944","first_name":"Artur","last_name":"Zrenner","full_name":"Zrenner, Artur","id":"606"}],"type":"journal_article","keyword":["Ferroelectrics","vibrational properties","LiNbO3","LiTaO3","mixed crystals"],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"date_created":"2019-09-30T13:50:40Z","abstract":[{"lang":"eng","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."}],"issue":"1","publication":"Ferroelectrics"},{"date_created":"2019-09-30T14:08:49Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"publication":"Physical Review B","issue":"19","citation":{"ieee":"M. Landmann <i>et al.</i>, “Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN,” <i>Physical Review B</i>, vol. 87, no. 19, 2013, doi: <a href=\"https://doi.org/10.1103/physrevb.87.195210\">10.1103/physrevb.87.195210</a>.","apa":"Landmann, M., Rauls, E., Schmidt, W. G., Röppischer, M., Cobet, C., Esser, N., Schupp, T., As, D. J., Feneberg, M., &#38; Goldhahn, R. (2013). Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. <i>Physical Review B</i>, <i>87</i>(19). <a href=\"https://doi.org/10.1103/physrevb.87.195210\">https://doi.org/10.1103/physrevb.87.195210</a>","chicago":"Landmann, M., E. Rauls, Wolf Gero Schmidt, Marcus Röppischer, Christoph Cobet, Norbert Esser, Thorsten Schupp, Donat J. As, Martin Feneberg, and Rüdiger Goldhahn. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGa1−xN.” <i>Physical Review B</i> 87, no. 19 (2013). <a href=\"https://doi.org/10.1103/physrevb.87.195210\">https://doi.org/10.1103/physrevb.87.195210</a>.","short":"M. Landmann, E. Rauls, W.G. Schmidt, M. Röppischer, C. Cobet, N. Esser, T. Schupp, D.J. As, M. Feneberg, R. Goldhahn, Physical Review B 87 (2013).","mla":"Landmann, M., et al. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGa1−xN.” <i>Physical Review B</i>, vol. 87, no. 19, 2013, doi:<a href=\"https://doi.org/10.1103/physrevb.87.195210\">10.1103/physrevb.87.195210</a>.","bibtex":"@article{Landmann_Rauls_Schmidt_Röppischer_Cobet_Esser_Schupp_As_Feneberg_Goldhahn_2013, title={Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN}, volume={87}, DOI={<a href=\"https://doi.org/10.1103/physrevb.87.195210\">10.1103/physrevb.87.195210</a>}, number={19}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Röppischer, Marcus and Cobet, Christoph and Esser, Norbert and Schupp, Thorsten and As, Donat J. and Feneberg, Martin and Goldhahn, Rüdiger}, year={2013} }","ama":"Landmann M, Rauls E, Schmidt WG, et al. Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. <i>Physical Review B</i>. 2013;87(19). doi:<a href=\"https://doi.org/10.1103/physrevb.87.195210\">10.1103/physrevb.87.195210</a>"},"language":[{"iso":"eng"}],"_id":"13524","user_id":"14931","doi":"10.1103/physrevb.87.195210","volume":87,"status":"public","year":"2013","title":"Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN","author":[{"full_name":"Landmann, M.","last_name":"Landmann","first_name":"M."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"last_name":"Röppischer","first_name":"Marcus","full_name":"Röppischer, Marcus"},{"full_name":"Cobet, Christoph","first_name":"Christoph","last_name":"Cobet"},{"first_name":"Norbert","last_name":"Esser","full_name":"Esser, Norbert"},{"full_name":"Schupp, Thorsten","first_name":"Thorsten","last_name":"Schupp"},{"first_name":"Donat J.","last_name":"As","orcid":"0000-0003-1121-3565","full_name":"As, Donat J.","id":"14"},{"last_name":"Feneberg","first_name":"Martin","full_name":"Feneberg, Martin"},{"last_name":"Goldhahn","first_name":"Rüdiger","full_name":"Goldhahn, Rüdiger"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","date_updated":"2023-10-09T09:08:39Z","intvolume":"        87"},{"citation":{"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>","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>.","short":"A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 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>.","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} }","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>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":"1-17","_id":"13517","user_id":"16199","volume":35,"status":"public","date_created":"2019-09-30T13:44:05Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"27"}],"publication":"Journal of Computational Chemistry","issue":"1-2","language":[{"iso":"eng"}],"doi":"10.1002/jcc.23449","title":"Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†","year":"2013","author":[{"full_name":"Jesser, Anton","first_name":"Anton","last_name":"Jesser"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"full_name":"Herres-Pawlis, Sonja","first_name":"Sonja","last_name":"Herres-Pawlis"}],"publication_identifier":{"issn":["0192-8651"]},"date_updated":"2025-12-05T10:27:51Z","publication_status":"published","intvolume":"        35"},{"language":[{"iso":"eng"}],"_id":"13521","volume":88,"user_id":"16199","doi":"10.1103/physrevb.88.115422","author":[{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"last_name":"Rode","first_name":"S.","full_name":"Rode, S."},{"last_name":"Hölscher","first_name":"R.","full_name":"Hölscher, R."},{"first_name":"S.","last_name":"Klassen","full_name":"Klassen, S."},{"full_name":"Marutschke, C.","first_name":"C.","last_name":"Marutschke"},{"last_name":"Kobayashi","first_name":"K.","full_name":"Kobayashi, K."},{"first_name":"H.","last_name":"Yamada","full_name":"Yamada, H."},{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"first_name":"A.","last_name":"Kühnle","full_name":"Kühnle, A."}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"status":"public","year":"2013","title":"Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces","intvolume":"        88","publication_status":"published","date_updated":"2025-12-05T10:30:36Z","date_created":"2019-09-30T13:54:23Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","citation":{"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>","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} }","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>.","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).","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>.","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>","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>."},"publication":"Physical Review B","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"volume":23,"user_id":"16199","doi":"10.1002/adfm.201202808","_id":"13523","language":[{"iso":"eng"}],"page":"3471-3477","intvolume":"        23","publication_status":"published","date_updated":"2025-12-05T10:29:35Z","publication_identifier":{"issn":["1616-301X"]},"author":[{"last_name":"Longo","first_name":"Roberto C.","full_name":"Longo, Roberto C."},{"full_name":"Cho, Kyeongjae","last_name":"Cho","first_name":"Kyeongjae"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"first_name":"Yves J.","last_name":"Chabal","full_name":"Chabal, Yves J."},{"first_name":"Peter","last_name":"Thissen","full_name":"Thissen, Peter"}],"status":"public","title":"Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations","year":"2013","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","date_created":"2019-09-30T14:07:28Z","citation":{"chicago":"Longo, Roberto C., Kyeongjae Cho, Wolf Gero Schmidt, Yves J. Chabal, and Peter Thissen. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.” <i>Advanced Functional Materials</i> 23 (2013): 3471–77. <a href=\"https://doi.org/10.1002/adfm.201202808\">https://doi.org/10.1002/adfm.201202808</a>.","short":"R.C. Longo, K. Cho, W.G. Schmidt, Y.J. Chabal, P. Thissen, Advanced Functional Materials 23 (2013) 3471–3477.","apa":"Longo, R. C., Cho, K., Schmidt, W. G., Chabal, Y. J., &#38; Thissen, P. (2013). Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations. <i>Advanced Functional Materials</i>, <i>23</i>, 3471–3477. <a href=\"https://doi.org/10.1002/adfm.201202808\">https://doi.org/10.1002/adfm.201202808</a>","ieee":"R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations,” <i>Advanced Functional Materials</i>, vol. 23, pp. 3471–3477, 2013, doi: <a href=\"https://doi.org/10.1002/adfm.201202808\">10.1002/adfm.201202808</a>.","ama":"Longo RC, Cho K, Schmidt WG, Chabal YJ, Thissen P. Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations. <i>Advanced Functional Materials</i>. 2013;23:3471-3477. doi:<a href=\"https://doi.org/10.1002/adfm.201202808\">10.1002/adfm.201202808</a>","bibtex":"@article{Longo_Cho_Schmidt_Chabal_Thissen_2013, title={Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations}, volume={23}, DOI={<a href=\"https://doi.org/10.1002/adfm.201202808\">10.1002/adfm.201202808</a>}, journal={Advanced Functional Materials}, author={Longo, Roberto C. and Cho, Kyeongjae and Schmidt, Wolf Gero and Chabal, Yves J. and Thissen, Peter}, year={2013}, pages={3471–3477} }","mla":"Longo, Roberto C., et al. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.” <i>Advanced Functional Materials</i>, vol. 23, 2013, pp. 3471–77, doi:<a href=\"https://doi.org/10.1002/adfm.201202808\">10.1002/adfm.201202808</a>."},"publication":"Advanced Functional Materials"},{"publication_status":"published","date_updated":"2025-12-05T10:30:08Z","intvolume":"       617","status":"public","title":"Adsorption of PTCDA on NaCl(100) and KCl(100)","year":"2013","author":[{"full_name":"Aldahhak, Hazem","first_name":"Hazem","last_name":"Aldahhak"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"}],"publication_identifier":{"issn":["0039-6028"]},"user_id":"16199","doi":"10.1016/j.susc.2013.08.003","volume":617,"page":"242-248","_id":"13522","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Surface Science","citation":{"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>.","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>","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} }","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>","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>.","short":"H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.","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>."},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"}],"date_created":"2019-09-30T13:59:04Z"},{"date_created":"2019-09-30T13:46:55Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"publication":"Physical Review Letters","citation":{"mla":"Frigge, T., et al. “Friggeet al.Reply:” <i>Physical Review Letters</i>, vol. 111, 2013, p. 149602, doi:<a href=\"https://doi.org/10.1103/physrevlett.111.149602\">10.1103/physrevlett.111.149602</a>.","bibtex":"@article{Frigge_Wall_Krenzer_Wippermann_Sanna_Klasing_Hanisch-Blicharski_Kammler_Schmidt_Horn-von Hoegen_2013, title={Friggeet al.Reply:}, volume={111}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.111.149602\">10.1103/physrevlett.111.149602</a>}, journal={Physical Review Letters}, author={Frigge, T. and Wall, S. and Krenzer, B. and Wippermann, St. and Sanna, S. and Klasing, F. and Hanisch-Blicharski, A. and Kammler, M. and Schmidt, Wolf Gero and Horn-von Hoegen, M.}, year={2013}, pages={149602} }","ama":"Frigge T, Wall S, Krenzer B, et al. Friggeet al.Reply: <i>Physical Review Letters</i>. 2013;111:149602. doi:<a href=\"https://doi.org/10.1103/physrevlett.111.149602\">10.1103/physrevlett.111.149602</a>","ieee":"T. Frigge <i>et al.</i>, “Friggeet al.Reply:,” <i>Physical Review Letters</i>, vol. 111, p. 149602, 2013, doi: <a href=\"https://doi.org/10.1103/physrevlett.111.149602\">10.1103/physrevlett.111.149602</a>.","apa":"Frigge, T., Wall, S., Krenzer, B., Wippermann, St., Sanna, S., Klasing, F., Hanisch-Blicharski, A., Kammler, M., Schmidt, W. G., &#38; Horn-von Hoegen, M. (2013). Friggeet al.Reply: <i>Physical Review Letters</i>, <i>111</i>, 149602. <a href=\"https://doi.org/10.1103/physrevlett.111.149602\">https://doi.org/10.1103/physrevlett.111.149602</a>","chicago":"Frigge, T., S. Wall, B. Krenzer, St. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, Wolf Gero Schmidt, and M. Horn-von Hoegen. “Friggeet al.Reply:” <i>Physical Review Letters</i> 111 (2013): 149602. <a href=\"https://doi.org/10.1103/physrevlett.111.149602\">https://doi.org/10.1103/physrevlett.111.149602</a>.","short":"T. Frigge, S. Wall, B. Krenzer, St. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review Letters 111 (2013) 149602."},"page":"149602","language":[{"iso":"eng"}],"_id":"13518","doi":"10.1103/physrevlett.111.149602","user_id":"16199","volume":111,"year":"2013","status":"public","title":"Friggeet al.Reply:","author":[{"full_name":"Frigge, T.","last_name":"Frigge","first_name":"T."},{"first_name":"S.","last_name":"Wall","full_name":"Wall, S."},{"last_name":"Krenzer","first_name":"B.","full_name":"Krenzer, B."},{"full_name":"Wippermann, St.","first_name":"St.","last_name":"Wippermann"},{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"},{"last_name":"Klasing","first_name":"F.","full_name":"Klasing, F."},{"full_name":"Hanisch-Blicharski, A.","last_name":"Hanisch-Blicharski","first_name":"A."},{"full_name":"Kammler, M.","first_name":"M.","last_name":"Kammler"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468"},{"last_name":"Horn-von Hoegen","first_name":"M.","full_name":"Horn-von Hoegen, M."}],"publication_identifier":{"issn":["0031-9007","1079-7114"]},"date_updated":"2025-12-05T10:28:23Z","publication_status":"published","intvolume":"       111"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Ferroelectrics","citation":{"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>.","short":"A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 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>.","apa":"Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). 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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>","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>."},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-30T13:49:40Z","date_updated":"2025-12-05T10:30:58Z","publication_status":"published","intvolume":"       447","status":"public","title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","year":"2013","publication_identifier":{"issn":["0015-0193","1563-5112"]},"author":[{"full_name":"Riefer, A.","last_name":"Riefer","first_name":"A."},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"}],"doi":"10.1080/00150193.2013.821904","user_id":"16199","volume":447,"page":"78-85","_id":"13519","language":[{"iso":"eng"}]},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Physical Review Letters","issue":"13","citation":{"short":"B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).","chicago":"George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte, B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” <i>Physical Review Letters</i> 110, no. 13 (2013). <a href=\"https://doi.org/10.1103/physrevlett.110.136803\">https://doi.org/10.1103/physrevlett.110.136803</a>.","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>","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>.","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>","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>."},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-30T14:18:37Z","publication_status":"published","date_updated":"2025-12-05T10:49:37Z","intvolume":"       110","title":"Atomic Structure of Interface States in Silicon Heterojunction Solar Cells","year":"2013","status":"public","author":[{"full_name":"George, B. M.","first_name":"B. M.","last_name":"George"},{"full_name":"Behrends, J.","last_name":"Behrends","first_name":"J."},{"full_name":"Schnegg, A.","first_name":"A.","last_name":"Schnegg"},{"first_name":"T. F.","last_name":"Schulze","full_name":"Schulze, T. F."},{"first_name":"M.","last_name":"Fehr","full_name":"Fehr, M."},{"full_name":"Korte, L.","last_name":"Korte","first_name":"L."},{"last_name":"Rech","first_name":"B.","full_name":"Rech, B."},{"full_name":"Lips, K.","last_name":"Lips","first_name":"K."},{"full_name":"Rohrmüller, M.","first_name":"M.","last_name":"Rohrmüller"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","id":"171"}],"publication_identifier":{"issn":["0031-9007","1079-7114"]},"user_id":"16199","doi":"10.1103/physrevlett.110.136803","volume":110,"_id":"13528","language":[{"iso":"eng"}]},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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>.","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} }","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>","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>.","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.","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>."},"publication":"Journal of Computational Chemistry","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-30T14:17:17Z","intvolume":"        34","publication_status":"published","date_updated":"2025-12-05T10:50:08Z","publication_identifier":{"issn":["0192-8651"]},"author":[{"full_name":"Rohrmüller, M.","first_name":"M.","last_name":"Rohrmüller"},{"first_name":"S.","last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, S."},{"last_name":"Witte","first_name":"M.","full_name":"Witte, M."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"status":"public","year":"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,"user_id":"16199","doi":"10.1002/jcc.23230","_id":"13527","language":[{"iso":"eng"}],"page":"1035-1045"},{"publication":"Physical Review B","issue":"19","abstract":[{"lang":"eng","text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe-Salpeter equation 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."}],"file":[{"file_size":791961,"date_updated":"2020-08-30T14:53:40Z","relation":"main_file","content_type":"application/pdf","file_id":"18478","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","creator":"schindlm","description":"© 2013 American Physical Society","access_level":"open_access","file_name":"PhysRevB.87.195208.pdf","date_created":"2020-08-27T22:06:46Z"}],"date_created":"2019-09-30T14:11:18Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","year":"2013","publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"author":[{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"id":"458","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publication_status":"published","date_updated":"2025-12-05T10:51:45Z","article_type":"original","intvolume":"        87","article_number":"195208","language":[{"iso":"eng"}],"doi":"10.1103/PhysRevB.87.195208","file_date_updated":"2020-08-30T14:53:40Z","citation":{"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>.","short":"A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).","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>.","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>","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} }","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>","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>."},"isi":"1","quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"isi":["000319391000002"]},"oa":"1","status":"public","has_accepted_license":"1","publisher":"American Physical Society","_id":"13525","user_id":"16199","ddc":["530"],"volume":87},{"language":[{"iso":"eng"}],"article_number":"4225","doi":"10.1039/c2ce26388b","publication_identifier":{"issn":["1466-8033"]},"author":[{"full_name":"Eberhard, Jens","last_name":"Eberhard","first_name":"Jens"},{"full_name":"Stoll, Ion","last_name":"Stoll","first_name":"Ion"},{"full_name":"Brockhinke, Regina","first_name":"Regina","last_name":"Brockhinke"},{"full_name":"Neumann, Beate","first_name":"Beate","last_name":"Neumann"},{"first_name":"Hans-Georg","last_name":"Stammler","full_name":"Stammler, Hans-Georg"},{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"last_name":"Rauls","first_name":"Eva","full_name":"Rauls, Eva"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"first_name":"Jochen","last_name":"Mattay","full_name":"Mattay, Jochen"}],"title":"Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview","year":"2013","intvolume":"        15","publication_status":"published","date_updated":"2025-12-05T10:50:36Z","date_created":"2019-09-30T14:15:47Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","publication":"CrystEngComm","issue":"21","_id":"13526","funded_apc":"1","volume":15,"user_id":"16199","status":"public","citation":{"bibtex":"@article{Eberhard_Stoll_Brockhinke_Neumann_Stammler_Riefer_Rauls_Schmidt_Mattay_2013, title={Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview}, volume={15}, DOI={<a href=\"https://doi.org/10.1039/c2ce26388b\">10.1039/c2ce26388b</a>}, number={214225}, journal={CrystEngComm}, author={Eberhard, Jens and Stoll, Ion and Brockhinke, Regina and Neumann, Beate and Stammler, Hans-Georg and Riefer, Arthur and Rauls, Eva and Schmidt, Wolf Gero and Mattay, Jochen}, year={2013} }","ama":"Eberhard J, Stoll I, Brockhinke R, et al. Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. <i>CrystEngComm</i>. 2013;15(21). doi:<a href=\"https://doi.org/10.1039/c2ce26388b\">10.1039/c2ce26388b</a>","mla":"Eberhard, Jens, et al. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” <i>CrystEngComm</i>, vol. 15, no. 21, 4225, 2013, doi:<a href=\"https://doi.org/10.1039/c2ce26388b\">10.1039/c2ce26388b</a>.","chicago":"Eberhard, Jens, Ion Stoll, Regina Brockhinke, Beate Neumann, Hans-Georg Stammler, Arthur Riefer, Eva Rauls, Wolf Gero Schmidt, and Jochen Mattay. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” <i>CrystEngComm</i> 15, no. 21 (2013). <a href=\"https://doi.org/10.1039/c2ce26388b\">https://doi.org/10.1039/c2ce26388b</a>.","short":"J. Eberhard, I. Stoll, R. Brockhinke, B. Neumann, H.-G. Stammler, A. Riefer, E. Rauls, W.G. Schmidt, J. Mattay, CrystEngComm 15 (2013).","ieee":"J. Eberhard <i>et al.</i>, “Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview,” <i>CrystEngComm</i>, vol. 15, no. 21, Art. no. 4225, 2013, doi: <a href=\"https://doi.org/10.1039/c2ce26388b\">10.1039/c2ce26388b</a>.","apa":"Eberhard, J., Stoll, I., Brockhinke, R., Neumann, B., Stammler, H.-G., Riefer, A., Rauls, E., Schmidt, W. G., &#38; Mattay, J. (2013). Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. <i>CrystEngComm</i>, <i>15</i>(21), Article 4225. <a href=\"https://doi.org/10.1039/c2ce26388b\">https://doi.org/10.1039/c2ce26388b</a>"}},{"status":"public","page":"78-85","funded_apc":"1","_id":"13819","user_id":"16199","volume":447,"citation":{"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>.","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>","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>.","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} }","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>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","year":"2013","author":[{"full_name":"Riefer, A.","last_name":"Riefer","first_name":"A."},{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["0015-0193","1563-5112"]},"publication_status":"published","date_updated":"2025-12-16T07:52:52Z","intvolume":"       447","language":[{"iso":"eng"}],"doi":"10.1080/00150193.2013.821904","publication":"Ferroelectrics","date_created":"2019-10-15T06:45:01Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"file":[{"creator":"schindlm","date_created":"2020-08-28T15:34:44Z","description":"© 2013 Springer International Publishing, Switzerland","file_name":"Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf","file_size":517819,"access_level":"closed","relation":"main_file","date_updated":"2020-08-30T14:57:36Z","file_id":"18586","content_type":"application/pdf","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations"}],"date_created":"2020-08-27T21:48:43Z","type":"book_chapter","department":[{"_id":"296"},{"_id":"295"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"publication":"High Performance Computing in Science and Engineering ‘13","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"}],"language":[{"iso":"eng"}],"series_title":"Transactions of the High Performance Computing Center, Stuttgart","doi":"10.1007/978-3-319-02165-2_8","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","year":"2013","author":[{"first_name":"Arthur","last_name":"Riefer","full_name":"Riefer, Arthur"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"full_name":"Landmann, Marc","first_name":"Marc","last_name":"Landmann"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"first_name":"Nora Jenny","last_name":"Vollmers","full_name":"Vollmers, Nora Jenny"},{"first_name":"Rebecca","last_name":"Hölscher","full_name":"Hölscher, Rebecca"},{"full_name":"Witte, Matthias","first_name":"Matthias","last_name":"Witte"},{"full_name":"Li, Yanlu","first_name":"Yanlu","last_name":"Li"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno","last_name":"Schindlmayr"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"}],"publication_identifier":{"eisbn":["978-3-319-02165-2"],"isbn":["978-3-319-02164-5"]},"publication_status":"published","date_updated":"2025-12-16T08:07:02Z","external_id":{"isi":["000360004100009"]},"place":"Cham","file_date_updated":"2020-08-30T14:57:36Z","citation":{"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>.","ama":"Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. <i>High Performance Computing in Science and Engineering ‘13</i>. Transactions of the High Performance Computing Center, Stuttgart. Springer; 2013:93-104. doi:<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>","bibtex":"@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et al._2013, place={Cham}, series={Transactions of the High Performance Computing Center, Stuttgart}, title={Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations}, DOI={<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>}, booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer}, author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.}, year={2013}, pages={93–104}, collection={Transactions of the High Performance Computing Center, Stuttgart} }","apa":"Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, &#38; M. M. Resch (Eds.), <i>High Performance Computing in Science and Engineering ‘13</i> (pp. 93–104). Springer. <a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">https://doi.org/10.1007/978-3-319-02165-2_8</a>","ieee":"A. Riefer <i>et al.</i>, “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in <i>High Performance Computing in Science and Engineering ‘13</i>, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.","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>.","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."},"isi":"1","quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"93-104","publisher":"Springer","_id":"18475","user_id":"16199","ddc":["530"],"editor":[{"last_name":"Nagel","first_name":"Wolfgang E.","full_name":"Nagel, Wolfgang E."},{"last_name":"Kröner","first_name":"Dietmar H.","full_name":"Kröner, Dietmar H."},{"full_name":"Resch, Michael M.","last_name":"Resch","first_name":"Michael M."}],"status":"public","has_accepted_license":"1"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-30T14:53:08Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"chicago":"Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. 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The electronic structure and optical response of rutile, anatase and brookite TiO2. <i>Journal of Physics: Condensed Matter</i>. 2012;24. doi:<a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>","bibtex":"@article{Landmann_Rauls_Schmidt_2012, title={The electronic structure and optical response of rutile, anatase and brookite TiO2}, volume={24}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>}, number={195503}, journal={Journal of Physics: Condensed Matter}, author={Landmann, M and Rauls, E and Schmidt, Wolf Gero}, year={2012} }","mla":"Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” <i>Journal of Physics: Condensed Matter</i>, vol. 24, 195503, 2012, doi:<a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>.","chicago":"Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” <i>Journal of Physics: Condensed Matter</i> 24 (2012). <a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">https://doi.org/10.1088/0953-8984/24/19/195503</a>.","short":"M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2012). The electronic structure and optical response of rutile, anatase and brookite TiO2. <i>Journal of Physics: Condensed Matter</i>, <i>24</i>, Article 195503. <a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">https://doi.org/10.1088/0953-8984/24/19/195503</a>","ieee":"M. Landmann, E. Rauls, and W. G. 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Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” <i>Surface Science</i>, vol. 606, pp. 902–907, 2012, doi: <a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">10.1016/j.susc.2012.01.018</a>.","apa":"Thissen, P., Thissen, V., Wippermann, S., Chabal, Y. J., Grundmeier, G., &#38; Schmidt, W. G. (2012). pH-dependent structure and energetics of H2O/MgO(100). <i>Surface Science</i>, <i>606</i>, 902–907. <a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">https://doi.org/10.1016/j.susc.2012.01.018</a>","short":"P. Thissen, V. Thissen, S. Wippermann, Y.J. Chabal, G. Grundmeier, W.G. Schmidt, Surface Science 606 (2012) 902–907.","chicago":"Thissen, Peter, Vera Thissen, Stefan Wippermann, Yves J. 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Thissen <i>et al.</i>, “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces,” <i>Journal of the American Chemical Society</i>, vol. 134, pp. 8869–8874, 2012, doi: <a href=\"https://doi.org/10.1021/ja300270w\">10.1021/ja300270w</a>.","apa":"Thissen, P., Peixoto, T., Longo, R. C., Peng, W., Schmidt, W. G., Cho, K., &#38; Chabal, Y. J. (2012). Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. <i>Journal of the American Chemical Society</i>, <i>134</i>, 8869–8874. <a href=\"https://doi.org/10.1021/ja300270w\">https://doi.org/10.1021/ja300270w</a>","short":"P. Thissen, T. Peixoto, R.C. Longo, W. Peng, W.G. Schmidt, K. Cho, Y.J. Chabal, Journal of the American Chemical Society 134 (2012) 8869–8874.","chicago":"Thissen, Peter, Tatiana Peixoto, Roberto C. Longo, Weina Peng, Wolf Gero Schmidt, Kyeongjae Cho, and Yves J. 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