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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>.","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>.","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} }","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."},"publication_status":"published","user_id":"16199","doi":"10.1103/physrevlett.111.149602","intvolume":"       111","title":"Friggeet al.Reply:","author":[{"last_name":"Frigge","full_name":"Frigge, T.","first_name":"T."},{"first_name":"S.","full_name":"Wall, S.","last_name":"Wall"},{"first_name":"B.","full_name":"Krenzer, B.","last_name":"Krenzer"},{"last_name":"Wippermann","full_name":"Wippermann, St.","first_name":"St."},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"full_name":"Klasing, F.","first_name":"F.","last_name":"Klasing"},{"last_name":"Hanisch-Blicharski","full_name":"Hanisch-Blicharski, A.","first_name":"A."},{"first_name":"M.","full_name":"Kammler, M.","last_name":"Kammler"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"last_name":"Horn-von Hoegen","first_name":"M.","full_name":"Horn-von Hoegen, M."}],"date_updated":"2025-12-05T10:28:23Z","_id":"13518","page":"149602","volume":111,"language":[{"iso":"eng"}],"publication_identifier":{"issn":["0031-9007","1079-7114"]},"year":"2013","type":"journal_article","status":"public","date_created":"2019-09-30T13:46:55Z","publication":"Physical Review Letters"},{"publication":"Ferroelectrics","date_created":"2019-09-30T13:49:40Z","status":"public","year":"2013","publication_identifier":{"issn":["0015-0193","1563-5112"]},"type":"journal_article","language":[{"iso":"eng"}],"volume":447,"_id":"13519","page":"78-85","date_updated":"2025-12-05T10:30:58Z","author":[{"first_name":"A.","full_name":"Riefer, A.","last_name":"Riefer"},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt"}],"title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","intvolume":"       447","doi":"10.1080/00150193.2013.821904","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"user_id":"16199","publication_status":"published","citation":{"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>.","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>","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>"},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"status":"public","language":[{"iso":"eng"}],"type":"journal_article","year":"2013","publication_identifier":{"issn":["0031-9007","1079-7114"]},"date_created":"2019-09-30T14:18:37Z","publication":"Physical Review Letters","issue":"13","date_updated":"2025-12-05T10:49:37Z","volume":110,"_id":"13528","intvolume":"       110","doi":"10.1103/physrevlett.110.136803","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"author":[{"last_name":"George","first_name":"B. M.","full_name":"George, B. M."},{"last_name":"Behrends","full_name":"Behrends, J.","first_name":"J."},{"last_name":"Schnegg","full_name":"Schnegg, A.","first_name":"A."},{"full_name":"Schulze, T. F.","first_name":"T. F.","last_name":"Schulze"},{"first_name":"M.","full_name":"Fehr, M.","last_name":"Fehr"},{"last_name":"Korte","first_name":"L.","full_name":"Korte, L."},{"last_name":"Rech","full_name":"Rech, B.","first_name":"B."},{"last_name":"Lips","first_name":"K.","full_name":"Lips, K."},{"full_name":"Rohrmüller, M.","first_name":"M.","last_name":"Rohrmüller"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"title":"Atomic Structure of Interface States in Silicon Heterojunction Solar Cells","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication_status":"published","user_id":"16199","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).","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>.","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>.","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>","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>"}},{"volume":34,"_id":"13527","page":"1035-1045","date_updated":"2025-12-05T10:50:08Z","date_created":"2019-09-30T14:17:17Z","publication":"Journal of Computational Chemistry","status":"public","language":[{"iso":"eng"}],"year":"2013","type":"journal_article","publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","user_id":"16199","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>.","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>","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>","short":"M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 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>.","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} }"},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"author":[{"full_name":"Rohrmüller, M.","first_name":"M.","last_name":"Rohrmüller"},{"first_name":"S.","full_name":"Herres-Pawlis, S.","last_name":"Herres-Pawlis"},{"last_name":"Witte","full_name":"Witte, M.","first_name":"M."},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"title":"Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory","intvolume":"        34","doi":"10.1002/jcc.23230","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"external_id":{"isi":["000319391000002"]},"oa":"1","user_id":"16199","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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"}],"has_accepted_license":"1","doi":"10.1103/PhysRevB.87.195208","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","file":[{"title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","access_level":"open_access","file_size":791961,"description":"© 2013 American Physical Society","creator":"schindlm","date_updated":"2020-08-30T14:53:40Z","relation":"main_file","date_created":"2020-08-27T22:06:46Z","content_type":"application/pdf","file_id":"18478","file_name":"PhysRevB.87.195208.pdf"}],"article_number":"195208","issue":"19","volume":87,"type":"journal_article","quality_controlled":"1","ddc":["530"],"publication":"Physical Review B","department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"citation":{"short":"A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).","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>.","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>.","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} }","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>","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>"},"publication_status":"published","intvolume":"        87","article_type":"original","author":[{"last_name":"Riefer","first_name":"Arthur","full_name":"Riefer, Arthur"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"id":"458","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","first_name":"Arno","orcid":"0000-0002-4855-071X"},{"orcid":"0000-0002-2717-5076","id":"468","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"date_updated":"2025-12-05T10:51:45Z","isi":"1","_id":"13525","file_date_updated":"2020-08-30T14:53:40Z","publication_identifier":{"issn":["1098-0121"],"eissn":["1550-235X"]},"year":"2013","language":[{"iso":"eng"}],"status":"public","date_created":"2019-09-30T14:11:18Z","publisher":"American Physical Society"},{"volume":15,"_id":"13526","date_updated":"2025-12-05T10:50:36Z","issue":"21","article_number":"4225","funded_apc":"1","publication":"CrystEngComm","date_created":"2019-09-30T14:15:47Z","status":"public","year":"2013","type":"journal_article","publication_identifier":{"issn":["1466-8033"]},"language":[{"iso":"eng"}],"user_id":"16199","publication_status":"published","citation":{"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>.","short":"J. Eberhard, I. Stoll, R. Brockhinke, B. Neumann, H.-G. Stammler, A. Riefer, E. Rauls, W.G. Schmidt, J. Mattay, CrystEngComm 15 (2013).","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>.","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>","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>."},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"author":[{"full_name":"Eberhard, Jens","first_name":"Jens","last_name":"Eberhard"},{"last_name":"Stoll","first_name":"Ion","full_name":"Stoll, Ion"},{"last_name":"Brockhinke","full_name":"Brockhinke, Regina","first_name":"Regina"},{"full_name":"Neumann, Beate","first_name":"Beate","last_name":"Neumann"},{"full_name":"Stammler, Hans-Georg","first_name":"Hans-Georg","last_name":"Stammler"},{"last_name":"Riefer","full_name":"Riefer, Arthur","first_name":"Arthur"},{"first_name":"Eva","full_name":"Rauls, Eva","last_name":"Rauls"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076"},{"full_name":"Mattay, Jochen","first_name":"Jochen","last_name":"Mattay"}],"title":"Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview","intvolume":"        15","doi":"10.1039/c2ce26388b"},{"author":[{"first_name":"A.","full_name":"Riefer, A.","last_name":"Riefer"},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468","orcid":"0000-0002-2717-5076"}],"intvolume":"       447","citation":{"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} }","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>.","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>.","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>","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>"},"publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-10-15T06:45:01Z","funded_apc":"1","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0015-0193","1563-5112"]},"year":"2013","status":"public","_id":"13819","date_updated":"2025-12-16T07:52:52Z","title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"doi":"10.1080/00150193.2013.821904","user_id":"16199","publication":"Ferroelectrics","type":"journal_article","page":"78-85","volume":447},{"user_id":"16199","external_id":{"isi":["000360004100009"]},"file":[{"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","creator":"schindlm","file_size":517819,"content_type":"application/pdf","file_id":"18586","date_created":"2020-08-28T15:34:44Z","file_name":"Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf","date_updated":"2020-08-30T14:57:36Z","relation":"main_file"}],"title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","abstract":[{"lang":"eng","text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe–Salpeter equation yield a dielectric function for the stoichiometric material that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are at least partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that self-energy effects improve the agreement between experiment and theory. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular for the 21 and 31 tensor components, further improving the agreement with measured data."}],"doi":"10.1007/978-3-319-02165-2_8","has_accepted_license":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"93-104","publication":"High Performance Computing in Science and Engineering ‘13","quality_controlled":"1","ddc":["530"],"type":"book_chapter","publication_status":"published","citation":{"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>","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>","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>.","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} }"},"series_title":"Transactions of the High Performance Computing Center, Stuttgart","department":[{"_id":"296"},{"_id":"295"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"author":[{"last_name":"Riefer","full_name":"Riefer, Arthur","first_name":"Arthur"},{"first_name":"Martin","full_name":"Rohrmüller, Martin","last_name":"Rohrmüller"},{"full_name":"Landmann, Marc","first_name":"Marc","last_name":"Landmann"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"last_name":"Rauls","first_name":"Eva","full_name":"Rauls, Eva"},{"first_name":"Nora Jenny","full_name":"Vollmers, Nora Jenny","last_name":"Vollmers"},{"last_name":"Hölscher","first_name":"Rebecca","full_name":"Hölscher, Rebecca"},{"last_name":"Witte","first_name":"Matthias","full_name":"Witte, Matthias"},{"last_name":"Li","first_name":"Yanlu","full_name":"Li, Yanlu"},{"id":"171","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","id":"458","orcid":"0000-0002-4855-071X"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"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."},{"full_name":"Resch, Michael M.","first_name":"Michael M.","last_name":"Resch"}],"place":"Cham","file_date_updated":"2020-08-30T14:57:36Z","_id":"18475","isi":"1","date_updated":"2025-12-16T08:07:02Z","publisher":"Springer","date_created":"2020-08-27T21:48:43Z","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"eisbn":["978-3-319-02165-2"],"isbn":["978-3-319-02164-5"]},"year":"2013"},{"publication_identifier":{"issn":["1098-0121","1550-235X"]},"type":"journal_article","year":"2012","language":[{"iso":"eng"}],"status":"public","publication":"Physical Review B","date_created":"2019-09-30T14:53:08Z","date_updated":"2025-12-05T10:45:11Z","issue":"16","_id":"13546","volume":85,"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"doi":"10.1103/physrevb.85.165202","intvolume":"        85","title":"2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response","author":[{"full_name":"Riefer, A.","first_name":"A.","last_name":"Riefer"},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076"},{"last_name":"Eberhard","first_name":"J.","full_name":"Eberhard, J."},{"full_name":"Stoll, I.","first_name":"I.","last_name":"Stoll"},{"first_name":"J.","full_name":"Mattay, J.","last_name":"Mattay"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"citation":{"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>.","short":"A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical Review B 85 (2012).","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>.","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>","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} }","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>."},"user_id":"16199","publication_status":"published"},{"volume":24,"_id":"13545","date_updated":"2025-12-05T10:45:31Z","article_number":"195503","date_created":"2019-09-30T14:51:40Z","publication":"Journal of Physics: Condensed Matter","status":"public","language":[{"iso":"eng"}],"type":"journal_article","year":"2012","publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","user_id":"16199","citation":{"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>.","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>","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} }","ama":"Landmann M, Rauls E, Schmidt WG. 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>","short":"M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).","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>.","ieee":"M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” <i>Journal of Physics: Condensed Matter</i>, vol. 24, Art. no. 195503, 2012, doi: <a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>."},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"author":[{"full_name":"Landmann, M","first_name":"M","last_name":"Landmann"},{"first_name":"E","full_name":"Rauls, E","last_name":"Rauls"},{"orcid":"0000-0002-2717-5076","id":"468","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"title":"The electronic structure and optical response of rutile, anatase and brookite TiO2","doi":"10.1088/0953-8984/24/19/195503","intvolume":"        24","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"intvolume":"       606","doi":"10.1016/j.susc.2012.01.018","title":"pH-dependent structure and energetics of H2O/MgO(100)","author":[{"last_name":"Thissen","full_name":"Thissen, Peter","first_name":"Peter"},{"first_name":"Vera","full_name":"Thissen, Vera","last_name":"Thissen"},{"first_name":"Stefan","full_name":"Wippermann, Stefan","last_name":"Wippermann"},{"full_name":"Chabal, Yves J.","first_name":"Yves J.","last_name":"Chabal"},{"id":"194","last_name":"Grundmeier","first_name":"Guido","full_name":"Grundmeier, Guido"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","id":"468","orcid":"0000-0002-2717-5076"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"165"},{"_id":"302"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"citation":{"mla":"Thissen, Peter, et al. “PH-Dependent Structure and Energetics of H2O/MgO(100).” <i>Surface Science</i>, vol. 606, 2012, pp. 902–07, doi:<a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">10.1016/j.susc.2012.01.018</a>.","bibtex":"@article{Thissen_Thissen_Wippermann_Chabal_Grundmeier_Schmidt_2012, title={pH-dependent structure and energetics of H2O/MgO(100)}, volume={606}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">10.1016/j.susc.2012.01.018</a>}, journal={Surface Science}, author={Thissen, Peter and Thissen, Vera and Wippermann, Stefan and Chabal, Yves J. and Grundmeier, Guido and Schmidt, Wolf Gero}, year={2012}, pages={902–907} }","short":"P. Thissen, V. Thissen, S. Wippermann, Y.J. Chabal, G. Grundmeier, W.G. Schmidt, Surface Science 606 (2012) 902–907.","ama":"Thissen P, Thissen V, Wippermann S, Chabal YJ, Grundmeier G, Schmidt WG. pH-dependent structure and energetics of H2O/MgO(100). <i>Surface Science</i>. 2012;606:902-907. 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>","chicago":"Thissen, Peter, Vera Thissen, Stefan Wippermann, Yves J. Chabal, Guido Grundmeier, and Wolf Gero Schmidt. “PH-Dependent Structure and Energetics of H2O/MgO(100).” <i>Surface Science</i> 606 (2012): 902–7. <a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">https://doi.org/10.1016/j.susc.2012.01.018</a>.","ieee":"P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. 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Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2. <i>Physical Review B</i>. 2012;86(6). doi:<a href=\"https://doi.org/10.1103/physrevb.86.064201\">10.1103/physrevb.86.064201</a>","apa":"Landmann, M., Köhler, T., Köppen, S., Rauls, E., Frauenheim, T., &#38; Schmidt, W. G. (2012). Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2. <i>Physical Review B</i>, <i>86</i>(6). <a href=\"https://doi.org/10.1103/physrevb.86.064201\">https://doi.org/10.1103/physrevb.86.064201</a>","short":"M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, W.G. Schmidt, Physical Review B 86 (2012).","mla":"Landmann, M., et al. “Fingerprints of Order and Disorder in the Electronic and Optical Properties of Crystalline and Amorphous TiO2.” <i>Physical Review B</i>, vol. 86, no. 6, 2012, doi:<a href=\"https://doi.org/10.1103/physrevb.86.064201\">10.1103/physrevb.86.064201</a>.","bibtex":"@article{Landmann_Köhler_Köppen_Rauls_Frauenheim_Schmidt_2012, title={Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2}, volume={86}, DOI={<a href=\"https://doi.org/10.1103/physrevb.86.064201\">10.1103/physrevb.86.064201</a>}, number={6}, journal={Physical Review B}, author={Landmann, M. and Köhler, T. and Köppen, S. and Rauls, E. and Frauenheim, T. and Schmidt, Wolf Gero}, year={2012} }"},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-30T14:44:41Z","publication":"Physical Review B","status":"public","language":[{"iso":"eng"}],"type":"journal_article","publication_identifier":{"issn":["1098-0121","1550-235X"]},"year":"2012","volume":86,"_id":"13541","issue":"6","date_updated":"2025-12-05T10:46:28Z"},{"_id":"13531","page":"24098-24106","volume":116,"date_updated":"2025-12-05T10:48:55Z","publication":"The Journal of Physical Chemistry C","date_created":"2019-09-30T14:24:41Z","year":"2012","publication_identifier":{"issn":["1932-7447","1932-7455"]},"type":"journal_article","language":[{"iso":"eng"}],"status":"public","citation":{"ama":"Schmidt C, Breuer T, Wippermann S, Schmidt WG, Witte G. Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. <i>The Journal of Physical Chemistry C</i>. 2012;116:24098-24106. doi:<a href=\"https://doi.org/10.1021/jp307316r\">10.1021/jp307316r</a>","apa":"Schmidt, C., Breuer, T., Wippermann, S., Schmidt, W. G., &#38; Witte, G. (2012). Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. <i>The Journal of Physical Chemistry C</i>, <i>116</i>, 24098–24106. <a href=\"https://doi.org/10.1021/jp307316r\">https://doi.org/10.1021/jp307316r</a>","ieee":"C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals,” <i>The Journal of Physical Chemistry C</i>, vol. 116, pp. 24098–24106, 2012, doi: <a href=\"https://doi.org/10.1021/jp307316r\">10.1021/jp307316r</a>.","chicago":"Schmidt, Christian, Tobias Breuer, Stefan Wippermann, Wolf Gero Schmidt, and Gregor Witte. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals.” <i>The Journal of Physical Chemistry C</i> 116 (2012): 24098–106. <a href=\"https://doi.org/10.1021/jp307316r\">https://doi.org/10.1021/jp307316r</a>.","bibtex":"@article{Schmidt_Breuer_Wippermann_Schmidt_Witte_2012, title={Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals}, volume={116}, DOI={<a href=\"https://doi.org/10.1021/jp307316r\">10.1021/jp307316r</a>}, journal={The Journal of Physical Chemistry C}, author={Schmidt, Christian and Breuer, Tobias and Wippermann, Stefan and Schmidt, Wolf Gero and Witte, Gregor}, year={2012}, pages={24098–24106} }","mla":"Schmidt, Christian, et al. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals.” <i>The Journal of Physical Chemistry C</i>, vol. 116, 2012, pp. 24098–106, doi:<a href=\"https://doi.org/10.1021/jp307316r\">10.1021/jp307316r</a>.","short":"C. Schmidt, T. Breuer, S. Wippermann, W.G. Schmidt, G. 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Schmidt, “Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics,” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, vol. 59, no. 9, pp. 1925–1928, 2012, doi: <a href=\"https://doi.org/10.1109/tuffc.2012.2408\">10.1109/tuffc.2012.2408</a>."},"status":"public","publication_identifier":{"issn":["0885-3010"]},"year":"2012","language":[{"iso":"eng"}],"date_created":"2019-09-30T14:32:33Z","date_updated":"2025-12-05T10:47:57Z","_id":"13535","doi":"10.1109/tuffc.2012.2408","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics","user_id":"16199","type":"journal_article","publication":"IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control","issue":"9","volume":59,"page":"1925-1928"}]