[{"volume":111,"user_id":"16199","doi":"10.1103/physrevlett.111.149602","language":[{"iso":"eng"}],"_id":"13518","page":"149602","intvolume":"       111","publication_status":"published","date_updated":"2025-12-05T10:28:23Z","publication_identifier":{"issn":["0031-9007","1079-7114"]},"author":[{"last_name":"Frigge","first_name":"T.","full_name":"Frigge, T."},{"full_name":"Wall, S.","last_name":"Wall","first_name":"S."},{"first_name":"B.","last_name":"Krenzer","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."},{"first_name":"A.","last_name":"Hanisch-Blicharski","full_name":"Hanisch-Blicharski, A."},{"full_name":"Kammler, M.","first_name":"M.","last_name":"Kammler"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","id":"468"},{"last_name":"Horn-von Hoegen","first_name":"M.","full_name":"Horn-von Hoegen, M."}],"title":"Friggeet al.Reply:","year":"2013","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","date_created":"2019-09-30T13:46:55Z","citation":{"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>","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>.","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. 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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>","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} }"},"publication":"Physical Review Letters"},{"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","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"}],"title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","status":"public","year":"2013","intvolume":"       447","date_updated":"2025-12-05T10:30:58Z","publication_status":"published","_id":"13519","language":[{"iso":"eng"}],"page":"78-85","volume":447,"doi":"10.1080/00150193.2013.821904","user_id":"16199","citation":{"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>","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>.","short":"A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 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>.","apa":"Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). 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F."},{"first_name":"M.","last_name":"Fehr","full_name":"Fehr, M."},{"first_name":"L.","last_name":"Korte","full_name":"Korte, L."},{"full_name":"Rech, B.","last_name":"Rech","first_name":"B."},{"first_name":"K.","last_name":"Lips","full_name":"Lips, K."},{"full_name":"Rohrmüller, M.","last_name":"Rohrmüller","first_name":"M."},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","id":"171"}],"title":"Atomic Structure of Interface States in Silicon Heterojunction Solar Cells","status":"public","year":"2013","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-30T14:18:37Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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>.","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} }","ama":"George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. <i>Physical Review Letters</i>. 2013;110(13). doi:<a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>","ieee":"B. M. George <i>et al.</i>, “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” <i>Physical Review Letters</i>, vol. 110, no. 13, 2013, doi: <a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>.","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>","short":"B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).","chicago":"George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte, B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” <i>Physical Review Letters</i> 110, no. 13 (2013). <a href=\"https://doi.org/10.1103/physrevlett.110.136803\">https://doi.org/10.1103/physrevlett.110.136803</a>."},"issue":"13","publication":"Physical Review Letters"},{"date_created":"2019-09-30T14:17:17Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Journal of Computational Chemistry","citation":{"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>","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>.","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>.","short":"M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.","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>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":"1035-1045","_id":"13527","language":[{"iso":"eng"}],"user_id":"16199","doi":"10.1002/jcc.23230","volume":34,"title":"Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory","status":"public","year":"2013","author":[{"full_name":"Rohrmüller, M.","last_name":"Rohrmüller","first_name":"M."},{"full_name":"Herres-Pawlis, S.","last_name":"Herres-Pawlis","first_name":"S."},{"last_name":"Witte","first_name":"M.","full_name":"Witte, M."},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","date_updated":"2025-12-05T10:50:08Z","intvolume":"        34"},{"isi":"1","citation":{"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>","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>","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>."},"file_date_updated":"2020-08-30T14:53:40Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","external_id":{"isi":["000319391000002"]},"oa":"1","status":"public","has_accepted_license":"1","_id":"13525","publisher":"American Physical Society","volume":87,"user_id":"16199","ddc":["530"],"publication":"Physical Review B","issue":"19","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"}],"date_created":"2019-09-30T14:11:18Z","file":[{"date_created":"2020-08-27T22:06:46Z","file_name":"PhysRevB.87.195208.pdf","access_level":"open_access","creator":"schindlm","description":"© 2013 American Physical Society","file_size":791961,"relation":"main_file","date_updated":"2020-08-30T14:53:40Z","file_id":"18478","content_type":"application/pdf","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","author":[{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno","full_name":"Schindlmayr, Arno"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["1098-0121"],"eissn":["1550-235X"]},"title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","year":"2013","article_type":"original","intvolume":"        87","publication_status":"published","date_updated":"2025-12-05T10:51:45Z","language":[{"iso":"eng"}],"article_number":"195208","doi":"10.1103/PhysRevB.87.195208"},{"doi":"10.1039/c2ce26388b","language":[{"iso":"eng"}],"article_number":"4225","intvolume":"        15","publication_status":"published","date_updated":"2025-12-05T10:50:36Z","publication_identifier":{"issn":["1466-8033"]},"author":[{"full_name":"Eberhard, Jens","first_name":"Jens","last_name":"Eberhard"},{"full_name":"Stoll, Ion","first_name":"Ion","last_name":"Stoll"},{"last_name":"Brockhinke","first_name":"Regina","full_name":"Brockhinke, Regina"},{"full_name":"Neumann, Beate","last_name":"Neumann","first_name":"Beate"},{"last_name":"Stammler","first_name":"Hans-Georg","full_name":"Stammler, Hans-Georg"},{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"full_name":"Rauls, Eva","first_name":"Eva","last_name":"Rauls"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"},{"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","year":"2013","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","date_created":"2019-09-30T14:15:47Z","issue":"21","publication":"CrystEngComm","volume":15,"user_id":"16199","funded_apc":"1","_id":"13526","status":"public","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>.","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>","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).","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>.","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>"}},{"status":"public","_id":"13819","funded_apc":"1","page":"78-85","volume":447,"user_id":"16199","citation":{"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>.","ama":"Riefer A, Sanna S, Schmidt WG. 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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>.","short":"A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"author":[{"first_name":"A.","last_name":"Riefer","full_name":"Riefer, A."},{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"}],"publication_identifier":{"issn":["0015-0193","1563-5112"]},"title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","year":"2013","intvolume":"       447","publication_status":"published","date_updated":"2025-12-16T07:52:52Z","language":[{"iso":"eng"}],"doi":"10.1080/00150193.2013.821904","publication":"Ferroelectrics","date_created":"2019-10-15T06:45:01Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article"},{"ddc":["530"],"user_id":"16199","editor":[{"full_name":"Nagel, Wolfgang E.","first_name":"Wolfgang E.","last_name":"Nagel"},{"first_name":"Dietmar H.","last_name":"Kröner","full_name":"Kröner, Dietmar H."},{"last_name":"Resch","first_name":"Michael M.","full_name":"Resch, Michael M."}],"page":"93-104","_id":"18475","publisher":"Springer","has_accepted_license":"1","status":"public","external_id":{"isi":["000360004100009"]},"place":"Cham","quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"file_date_updated":"2020-08-30T14:57:36Z","isi":"1","citation":{"short":"A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.","chicago":"Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” In <i>High Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. <a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">https://doi.org/10.1007/978-3-319-02165-2_8</a>.","apa":"Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, &#38; M. M. Resch (Eds.), <i>High Performance Computing in Science and Engineering ‘13</i> (pp. 93–104). Springer. <a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">https://doi.org/10.1007/978-3-319-02165-2_8</a>","ieee":"A. Riefer <i>et al.</i>, “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in <i>High Performance Computing in Science and Engineering ‘13</i>, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.","ama":"Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. <i>High Performance Computing in Science and Engineering ‘13</i>. Transactions of the High Performance Computing Center, Stuttgart. Springer; 2013:93-104. doi:<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>","bibtex":"@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et al._2013, place={Cham}, series={Transactions of the High Performance Computing Center, Stuttgart}, title={Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations}, DOI={<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>}, booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer}, author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.}, year={2013}, pages={93–104}, collection={Transactions of the High Performance Computing Center, Stuttgart} }","mla":"Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” <i>High Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E. Nagel et al., Springer, 2013, pp. 93–104, doi:<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>."},"doi":"10.1007/978-3-319-02165-2_8","language":[{"iso":"eng"}],"series_title":"Transactions of the High Performance Computing Center, Stuttgart","date_updated":"2025-12-16T08:07:02Z","publication_status":"published","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","year":"2013","author":[{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"full_name":"Landmann, Marc","last_name":"Landmann","first_name":"Marc"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"full_name":"Vollmers, Nora Jenny","last_name":"Vollmers","first_name":"Nora Jenny"},{"full_name":"Hölscher, Rebecca","last_name":"Hölscher","first_name":"Rebecca"},{"last_name":"Witte","first_name":"Matthias","full_name":"Witte, Matthias"},{"full_name":"Li, Yanlu","first_name":"Yanlu","last_name":"Li"},{"id":"171","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"}],"publication_identifier":{"isbn":["978-3-319-02164-5"],"eisbn":["978-3-319-02165-2"]},"type":"book_chapter","department":[{"_id":"296"},{"_id":"295"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"file":[{"date_created":"2020-08-28T15:34:44Z","description":"© 2013 Springer International Publishing, Switzerland","creator":"schindlm","content_type":"application/pdf","file_id":"18586","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","file_size":517819,"access_level":"closed","file_name":"Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf","date_updated":"2020-08-30T14:57:36Z","relation":"main_file"}],"date_created":"2020-08-27T21:48:43Z","abstract":[{"lang":"eng","text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe–Salpeter equation yield a dielectric function for the stoichiometric material that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are at least partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that self-energy effects improve the agreement between experiment and theory. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular for the 21 and 31 tensor components, further improving the agreement with measured data."}],"publication":"High Performance Computing in Science and Engineering ‘13"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-30T14:53:08Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"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>.","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>","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>.","short":"A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical Review B 85 (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>.","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} }","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>"},"issue":"16","publication":"Physical Review B","volume":85,"user_id":"16199","doi":"10.1103/physrevb.85.165202","_id":"13546","language":[{"iso":"eng"}],"intvolume":"        85","publication_status":"published","date_updated":"2025-12-05T10:45:11Z","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"full_name":"Riefer, A.","first_name":"A.","last_name":"Riefer"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"full_name":"Eberhard, J.","last_name":"Eberhard","first_name":"J."},{"full_name":"Stoll, I.","last_name":"Stoll","first_name":"I."},{"full_name":"Mattay, J.","last_name":"Mattay","first_name":"J."}],"year":"2012","status":"public","title":"2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Journal of Physics: Condensed Matter","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>.","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>","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} }","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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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>."},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-30T14:51:40Z","date_updated":"2025-12-05T10:45:31Z","publication_status":"published","intvolume":"        24","status":"public","year":"2012","title":"The electronic structure and optical response of rutile, anatase and brookite TiO2","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"first_name":"M","last_name":"Landmann","full_name":"Landmann, M"},{"full_name":"Rauls, E","first_name":"E","last_name":"Rauls"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"}],"doi":"10.1088/0953-8984/24/19/195503","user_id":"16199","volume":24,"article_number":"195503","language":[{"iso":"eng"}],"_id":"13545"},{"publication_identifier":{"issn":["0039-6028"]},"author":[{"full_name":"Thissen, Peter","last_name":"Thissen","first_name":"Peter"},{"full_name":"Thissen, Vera","first_name":"Vera","last_name":"Thissen"},{"last_name":"Wippermann","first_name":"Stefan","full_name":"Wippermann, Stefan"},{"last_name":"Chabal","first_name":"Yves J.","full_name":"Chabal, Yves J."},{"id":"194","last_name":"Grundmeier","first_name":"Guido","full_name":"Grundmeier, Guido"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"year":"2012","status":"public","title":"pH-dependent structure and energetics of H2O/MgO(100)","intvolume":"       606","date_updated":"2025-12-05T10:44:50Z","publication_status":"published","_id":"13548","language":[{"iso":"eng"}],"page":"902-907","volume":606,"doi":"10.1016/j.susc.2012.01.018","user_id":"16199","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} }","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>","ieee":"P. 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. 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>."},"publication":"Surface Science","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-09-30T14:54:38Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"165"},{"_id":"302"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article"},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"date_created":"2019-09-30T14:46:39Z","publication":"Journal of the American Chemical Society","citation":{"short":"P. Thissen, T. Peixoto, R.C. Longo, W. Peng, W.G. Schmidt, K. Cho, Y.J. 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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>","bibtex":"@article{Thissen_Peixoto_Longo_Peng_Schmidt_Cho_Chabal_2012, title={Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces}, volume={134}, DOI={<a href=\"https://doi.org/10.1021/ja300270w\">10.1021/ja300270w</a>}, journal={Journal of the American Chemical Society}, author={Thissen, Peter and Peixoto, Tatiana and Longo, Roberto C. and Peng, Weina and Schmidt, Wolf Gero and Cho, Kyeongjae and Chabal, Yves J.}, year={2012}, pages={8869–8874} }","ama":"Thissen P, Peixoto T, Longo RC, et al. 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Linear and nonlinear optical response of LiNbO3 calculated from first principles. <i>IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control</i>, <i>59</i>(9), 1929–1933. <a href=\"https://doi.org/10.1109/tuffc.2012.2409\">https://doi.org/10.1109/tuffc.2012.2409</a>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"Linear and nonlinear optical response of LiNbO3 calculated from first principles","year":"2012","publication_identifier":{"issn":["0885-3010"]},"author":[{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"full_name":"Gavrilenko, Alexander V.","first_name":"Alexander V.","last_name":"Gavrilenko"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_status":"published","date_updated":"2025-12-05T10:47:36Z","intvolume":"        59","language":[{"iso":"eng"}],"doi":"10.1109/tuffc.2012.2409","issue":"9","publication":"IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control","date_created":"2019-09-30T14:36:41Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"citation":{"short":"M. 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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>, <i>86</i>(6). <a href=\"https://doi.org/10.1103/physrevb.86.064201\">https://doi.org/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} }","ama":"Landmann M, Köhler T, Köppen S, Rauls E, Frauenheim T, Schmidt WG. 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>","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>."},"issue":"6","publication":"Physical Review B","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2019-09-30T14:44:41Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","author":[{"full_name":"Landmann, M.","last_name":"Landmann","first_name":"M."},{"full_name":"Köhler, T.","last_name":"Köhler","first_name":"T."},{"full_name":"Köppen, S.","last_name":"Köppen","first_name":"S."},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"full_name":"Frauenheim, T.","first_name":"T.","last_name":"Frauenheim"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"status":"public","year":"2012","title":"Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2","intvolume":"        86","date_updated":"2025-12-05T10:46:28Z","publication_status":"published","_id":"13541","language":[{"iso":"eng"}],"volume":86,"doi":"10.1103/physrevb.86.064201","user_id":"16199"},{"citation":{"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>.","short":"C. Schmidt, T. Breuer, S. Wippermann, W.G. Schmidt, G. Witte, The Journal of Physical Chemistry C 116 (2012) 24098–24106.","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>.","apa":"Schmidt, C., Breuer, T., Wippermann, S., Schmidt, W. G., &#38; Witte, G. (2012). 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G. (2012). Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, <i>59</i>(9), 1925–1928. <a href=\"https://doi.org/10.1109/tuffc.2012.2408\">https://doi.org/10.1109/tuffc.2012.2408</a>","ieee":"S. Sanna and W. G. 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>.","short":"S. Sanna, W.G. 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Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>. 2012;59(9):1925-1928. doi:<a href=\"https://doi.org/10.1109/tuffc.2012.2408\">10.1109/tuffc.2012.2408</a>","bibtex":"@article{Sanna_Schmidt_2012, title={Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics}, volume={59}, DOI={<a href=\"https://doi.org/10.1109/tuffc.2012.2408\">10.1109/tuffc.2012.2408</a>}, number={9}, journal={IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control}, author={Sanna, S. and Schmidt, Wolf Gero}, year={2012}, pages={1925–1928} }"}}]