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Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. <i>Physical Review Letters</i>. 2020;124(14). doi:<a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>","bibtex":"@article{Braun_Neufeld_Gerstmann_Sanna_Plaickner_Speiser_Esser_Schmidt_2020, title={Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces}, volume={124}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>}, number={14}, journal={Physical Review Letters}, author={Braun, Christian and Neufeld, Sergej and Gerstmann, Uwe and Sanna, S. and Plaickner, J. and Speiser, E. and Esser, N. and Schmidt, Wolf Gero}, year={2020} }","mla":"Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” <i>Physical Review Letters</i>, vol. 124, no. 14, 2020, doi:<a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>.","chicago":"Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. 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Frigge <i>et al.</i>, “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211, 2017, doi: <a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","_id":"13419","funded_apc":"1","page":"207-211","volume":544,"user_id":"16199","publication":"Nature","date_created":"2019-09-20T12:01:03Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","publication_identifier":{"issn":["0028-0836","1476-4687"]},"author":[{"full_name":"Frigge, T.","first_name":"T.","last_name":"Frigge"},{"full_name":"Hafke, B.","first_name":"B.","last_name":"Hafke"},{"last_name":"Witte","first_name":"T.","full_name":"Witte, T."},{"full_name":"Krenzer, B.","last_name":"Krenzer","first_name":"B."},{"last_name":"Streubühr","first_name":"C.","full_name":"Streubühr, C."},{"last_name":"Samad Syed","first_name":"A.","full_name":"Samad Syed, A."},{"full_name":"Mikšić Trontl, V.","first_name":"V.","last_name":"Mikšić Trontl"},{"full_name":"Avigo, I.","last_name":"Avigo","first_name":"I."},{"full_name":"Zhou, P.","first_name":"P.","last_name":"Zhou"},{"full_name":"Ligges, M.","first_name":"M.","last_name":"Ligges"},{"full_name":"von der Linde, D.","first_name":"D.","last_name":"von der Linde"},{"full_name":"Bovensiepen, U.","last_name":"Bovensiepen","first_name":"U."},{"full_name":"Horn-von Hoegen, M.","first_name":"M.","last_name":"Horn-von Hoegen"},{"full_name":"Wippermann, S.","last_name":"Wippermann","first_name":"S."},{"full_name":"Lücke, A.","first_name":"A.","last_name":"Lücke"},{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","id":"171"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"}],"title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","year":"2017","intvolume":"       544","publication_status":"published","date_updated":"2025-12-05T10:12:52Z","language":[{"iso":"eng"}],"doi":"10.1038/nature21432"},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"305"},{"_id":"2"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T12:05:10Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Journal of Computational Chemistry","citation":{"apa":"Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &#38; Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. <i>Journal of Computational Chemistry</i>, 1752–1761. <a href=\"https://doi.org/10.1002/jcc.24798\">https://doi.org/10.1002/jcc.24798</a>","ieee":"M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” <i>Journal of Computational Chemistry</i>, pp. 1752–1761, 2017, doi: <a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>.","short":"M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.","chicago":"Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>, 2017, 1752–61. <a href=\"https://doi.org/10.1002/jcc.24798\">https://doi.org/10.1002/jcc.24798</a>.","mla":"Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>, 2017, pp. 1752–61, doi:<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>.","ama":"Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. <i>Journal of Computational Chemistry</i>. Published online 2017:1752-1761. doi:<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>","bibtex":"@article{Witte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017, title={[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus}, DOI={<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>}, journal={Journal of Computational Chemistry}, author={Witte, Matthias and Rohrmüller, Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2017}, pages={1752–1761} }"},"doi":"10.1002/jcc.24798","user_id":"16199","page":"1752-1761","funded_apc":"1","_id":"13422","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:11:02Z","publication_status":"published","year":"2017","title":"[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus","status":"public","author":[{"last_name":"Witte","first_name":"Matthias","full_name":"Witte, Matthias"},{"first_name":"Martin","last_name":"Rohrmüller","full_name":"Rohrmüller, Martin"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Henkel, Gerald","last_name":"Henkel","first_name":"Gerald"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Herres-Pawlis","first_name":"Sonja","full_name":"Herres-Pawlis, Sonja"}],"publication_identifier":{"issn":["0192-8651"]}},{"funded_apc":"1","_id":"13803","user_id":"16199","volume":29,"status":"public","citation":{"short":"P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).","chicago":"Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” <i>Journal of Physics: Condensed Matter</i> 29, no. 46 (2017). <a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">https://doi.org/10.1088/1361-648x/aa8f79</a>.","apa":"Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., … Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. <i>Journal of Physics: Condensed Matter</i>, <i>29</i>(46), Article 465901. <a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">https://doi.org/10.1088/1361-648x/aa8f79</a>","ieee":"P. Giannozzi <i>et al.</i>, “Advanced capabilities for materials modelling with Quantum ESPRESSO,” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 46, Art. no. 465901, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>.","ama":"Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. <i>Journal of Physics: Condensed Matter</i>. 2017;29(46). doi:<a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>","bibtex":"@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO}, volume={29}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>}, number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017} }","mla":"Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 46, 465901, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"article_number":"465901","language":[{"iso":"eng"}],"doi":"10.1088/1361-648x/aa8f79","year":"2017","title":"Advanced capabilities for materials modelling with Quantum ESPRESSO","author":[{"full_name":"Giannozzi, P","last_name":"Giannozzi","first_name":"P"},{"first_name":"O","last_name":"Andreussi","full_name":"Andreussi, O"},{"full_name":"Brumme, T","last_name":"Brumme","first_name":"T"},{"full_name":"Bunau, O","first_name":"O","last_name":"Bunau"},{"last_name":"Buongiorno Nardelli","first_name":"M","full_name":"Buongiorno Nardelli, M"},{"first_name":"M","last_name":"Calandra","full_name":"Calandra, M"},{"last_name":"Car","first_name":"R","full_name":"Car, R"},{"last_name":"Cavazzoni","first_name":"C","full_name":"Cavazzoni, C"},{"full_name":"Ceresoli, D","first_name":"D","last_name":"Ceresoli"},{"full_name":"Cococcioni, M","last_name":"Cococcioni","first_name":"M"},{"full_name":"Colonna, N","first_name":"N","last_name":"Colonna"},{"last_name":"Carnimeo","first_name":"I","full_name":"Carnimeo, I"},{"first_name":"A","last_name":"Dal Corso","full_name":"Dal Corso, A"},{"full_name":"de Gironcoli, S","last_name":"de Gironcoli","first_name":"S"},{"first_name":"P","last_name":"Delugas","full_name":"Delugas, P"},{"full_name":"DiStasio, R A","last_name":"DiStasio","first_name":"R A"},{"full_name":"Ferretti, A","last_name":"Ferretti","first_name":"A"},{"full_name":"Floris, A","last_name":"Floris","first_name":"A"},{"last_name":"Fratesi","first_name":"G","full_name":"Fratesi, G"},{"first_name":"G","last_name":"Fugallo","full_name":"Fugallo, G"},{"first_name":"R","last_name":"Gebauer","full_name":"Gebauer, R"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"full_name":"Giustino, F","last_name":"Giustino","first_name":"F"},{"full_name":"Gorni, T","last_name":"Gorni","first_name":"T"},{"first_name":"J","last_name":"Jia","full_name":"Jia, J"},{"last_name":"Kawamura","first_name":"M","full_name":"Kawamura, M"},{"full_name":"Ko, H-Y","last_name":"Ko","first_name":"H-Y"},{"full_name":"Kokalj, A","last_name":"Kokalj","first_name":"A"},{"full_name":"Küçükbenli, E","last_name":"Küçükbenli","first_name":"E"},{"full_name":"Lazzeri, M","last_name":"Lazzeri","first_name":"M"},{"full_name":"Marsili, M","first_name":"M","last_name":"Marsili"},{"full_name":"Marzari, N","first_name":"N","last_name":"Marzari"},{"full_name":"Mauri, F","first_name":"F","last_name":"Mauri"},{"last_name":"Nguyen","first_name":"N L","full_name":"Nguyen, N L"},{"full_name":"Nguyen, H-V","last_name":"Nguyen","first_name":"H-V"},{"full_name":"Otero-de-la-Roza, A","first_name":"A","last_name":"Otero-de-la-Roza"},{"full_name":"Paulatto, L","last_name":"Paulatto","first_name":"L"},{"full_name":"Poncé, S","last_name":"Poncé","first_name":"S"},{"first_name":"D","last_name":"Rocca","full_name":"Rocca, D"},{"last_name":"Sabatini","first_name":"R","full_name":"Sabatini, R"},{"full_name":"Santra, B","last_name":"Santra","first_name":"B"},{"full_name":"Schlipf, M","last_name":"Schlipf","first_name":"M"},{"full_name":"Seitsonen, A P","last_name":"Seitsonen","first_name":"A P"},{"full_name":"Smogunov, A","last_name":"Smogunov","first_name":"A"},{"first_name":"I","last_name":"Timrov","full_name":"Timrov, I"},{"full_name":"Thonhauser, T","first_name":"T","last_name":"Thonhauser"},{"full_name":"Umari, P","first_name":"P","last_name":"Umari"},{"first_name":"N","last_name":"Vast","full_name":"Vast, N"},{"first_name":"X","last_name":"Wu","full_name":"Wu, X"},{"full_name":"Baroni, S","first_name":"S","last_name":"Baroni"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"date_updated":"2025-12-16T07:55:01Z","publication_status":"published","intvolume":"        29","date_created":"2019-10-11T10:45:17Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Journal of Physics: Condensed Matter","issue":"46"},{"abstract":[{"text":"The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band.","lang":"eng"}],"issue":"7","publication":"Physical Review B","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"file":[{"creator":"schindlm","date_created":"2020-08-27T20:36:43Z","description":"© 2016 American Physical Society","file_size":1314637,"access_level":"open_access","file_name":"PhysRevB.93.075205.pdf","date_updated":"2020-08-30T14:39:23Z","relation":"main_file","content_type":"application/pdf","file_id":"18469","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects"}],"date_created":"2019-05-29T07:50:59Z","date_updated":"2025-12-05T09:59:57Z","publication_status":"published","intvolume":"        93","article_type":"original","year":"2016","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"author":[{"last_name":"Riefer","first_name":"Arthur","full_name":"Riefer, Arthur"},{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"doi":"10.1103/PhysRevB.93.075205","article_number":"075205","language":[{"iso":"eng"}],"quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2020-08-30T14:39:23Z","citation":{"short":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).","chicago":"Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i> 93, no. 7 (2016). <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>.","ieee":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” <i>Physical Review B</i>, vol. 93, no. 7, Art. no. 075205, 2016, doi: <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","apa":"Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>, <i>93</i>(7), Article 075205. <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>","bibtex":"@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects}, volume={93}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>}, number={7075205}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }","ama":"Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>. 2016;93(7). doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>","mla":"Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i>, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>."},"isi":"1","oa":"1","external_id":{"isi":["000370794800004"]},"has_accepted_license":"1","status":"public","ddc":["530"],"user_id":"16199","volume":93,"_id":"10024","publisher":"American Physical Society"},{"date_created":"2019-09-30T11:42:37Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"790"},{"_id":"27"}],"publication":"The Journal of Physical Chemistry B","citation":{"chicago":"Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls, Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” <i>The Journal of Physical Chemistry B</i> 120 (2016): 5572–80. <a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">https://doi.org/10.1021/acs.jpcb.6b03598</a>.","short":"A. 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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>."},"isi":"1","file_date_updated":"2020-08-30T14:57:36Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","place":"Cham","external_id":{"isi":["000360004100009"]},"status":"public","has_accepted_license":"1","_id":"18475","publisher":"Springer","page":"93-104","editor":[{"last_name":"Nagel","first_name":"Wolfgang E.","full_name":"Nagel, Wolfgang E."},{"full_name":"Kröner, Dietmar H.","first_name":"Dietmar H.","last_name":"Kröner"},{"full_name":"Resch, Michael M.","last_name":"Resch","first_name":"Michael M."}],"user_id":"16199","ddc":["530"],"publication":"High Performance Computing in Science and Engineering ‘13","abstract":[{"text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe–Salpeter equation yield a dielectric function for the stoichiometric material that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are at least partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that self-energy effects improve the agreement between experiment and theory. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular for the 21 and 31 tensor components, further improving the agreement with measured data.","lang":"eng"}],"date_created":"2020-08-27T21:48:43Z","file":[{"relation":"main_file","date_updated":"2020-08-30T14:57:36Z","file_name":"Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf","file_size":517819,"access_level":"closed","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","file_id":"18586","content_type":"application/pdf","creator":"schindlm","description":"© 2013 Springer International Publishing, Switzerland","date_created":"2020-08-28T15:34:44Z"}],"department":[{"_id":"296"},{"_id":"295"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"book_chapter","author":[{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"last_name":"Landmann","first_name":"Marc","full_name":"Landmann, Marc"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"full_name":"Vollmers, Nora Jenny","last_name":"Vollmers","first_name":"Nora Jenny"},{"first_name":"Rebecca","last_name":"Hölscher","full_name":"Hölscher, Rebecca"},{"full_name":"Witte, Matthias","first_name":"Matthias","last_name":"Witte"},{"first_name":"Yanlu","last_name":"Li","full_name":"Li, Yanlu"},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","id":"171"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"eisbn":["978-3-319-02165-2"],"isbn":["978-3-319-02164-5"]},"year":"2013","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","publication_status":"published","date_updated":"2025-12-16T08:07:02Z","series_title":"Transactions of the High Performance Computing Center, Stuttgart","language":[{"iso":"eng"}],"doi":"10.1007/978-3-319-02165-2_8"},{"publication":"physica status solidi (b)","issue":"2","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-10-15T06:56:58Z","publication_status":"published","date_updated":"2025-12-16T07:52:26Z","intvolume":"       249","title":"In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition","year":"2012","author":[{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"full_name":"Wippermann, S.","last_name":"Wippermann","first_name":"S."},{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"},{"first_name":"M.","last_name":"Babilon","full_name":"Babilon, M."},{"first_name":"N. J.","last_name":"Vollmers","full_name":"Vollmers, N. 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In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. <i>Physica Status Solidi (b)</i>, <i>249</i>(2), 343–359. <a href=\"https://doi.org/10.1002/pssb.201100457\">https://doi.org/10.1002/pssb.201100457</a>","chicago":"Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” <i>Physica Status Solidi (b)</i> 249, no. 2 (2012): 343–59. <a href=\"https://doi.org/10.1002/pssb.201100457\">https://doi.org/10.1002/pssb.201100457</a>.","short":"W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. 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Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. <i>Physical Review Letters</i>, <i>106</i>(19). <a href=\"https://doi.org/10.1103/physrevlett.106.196101\">https://doi.org/10.1103/physrevlett.106.196101</a>","bibtex":"@article{Hoehne_Lu_Stegner_Stutzmann_Brandt_Rohrmüller_Schmidt_Gerstmann_2011, title={Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures}, volume={106}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>}, number={19}, journal={Physical Review Letters}, author={Hoehne, Felix and Lu, Jinming and Stegner, Andre R. and Stutzmann, Martin and Brandt, Martin S. and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2011} }","short":"F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller, W.G. Schmidt, U. 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Brandt, Martin Rohrmüller, Wolf Gero Schmidt, and Uwe Gerstmann. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” <i>Physical Review Letters</i> 106, no. 19 (2011). <a href=\"https://doi.org/10.1103/physrevlett.106.196101\">https://doi.org/10.1103/physrevlett.106.196101</a>."},"issue":"19","publication":"Physical Review Letters","date_created":"2019-10-01T09:07:32Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"type":"journal_article"},{"citation":{"mla":"Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” <i>Optical Materials</i>, vol. 33, 2011, pp. 1041–44, doi:<a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">10.1016/j.optmat.2010.12.005</a>.","bibtex":"@article{Konopka_Greulich-Weber_Dierolf_Jiang_Gerstmann_Rauls_Sanna_Schmidt_2011, title={Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors}, volume={33}, DOI={<a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">10.1016/j.optmat.2010.12.005</a>}, journal={Optical Materials}, author={Konopka, A. and Greulich-Weber, S. and Dierolf, V. and Jiang, H.X. and Gerstmann, Uwe and Rauls, E. and Sanna, S. and Schmidt, Wolf Gero}, year={2011}, pages={1041–1044} }","ama":"Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. <i>Optical Materials</i>. 2011;33:1041-1044. doi:<a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">10.1016/j.optmat.2010.12.005</a>","ieee":"A. Konopka <i>et al.</i>, “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” <i>Optical Materials</i>, vol. 33, pp. 1041–1044, 2011, doi: <a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">10.1016/j.optmat.2010.12.005</a>.","apa":"Konopka, A., Greulich-Weber, S., Dierolf, V., Jiang, H. X., Gerstmann, U., Rauls, E., Sanna, S., &#38; Schmidt, W. G. (2011). Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. <i>Optical Materials</i>, <i>33</i>, 1041–1044. <a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">https://doi.org/10.1016/j.optmat.2010.12.005</a>","short":"A. Konopka, S. Greulich-Weber, V. Dierolf, H.X. Jiang, U. Gerstmann, E. Rauls, S. Sanna, W.G. Schmidt, Optical Materials 33 (2011) 1041–1044.","chicago":"Konopka, A., S. Greulich-Weber, V. Dierolf, H.X. Jiang, Uwe Gerstmann, E. Rauls, S. Sanna, and Wolf Gero Schmidt. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” <i>Optical Materials</i> 33 (2011): 1041–44. <a href=\"https://doi.org/10.1016/j.optmat.2010.12.005\">https://doi.org/10.1016/j.optmat.2010.12.005</a>."},"publication":"Optical Materials","date_created":"2019-10-01T09:09:42Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","publication_identifier":{"issn":["0925-3467"]},"author":[{"first_name":"A.","last_name":"Konopka","full_name":"Konopka, A."},{"last_name":"Greulich-Weber","first_name":"S.","full_name":"Greulich-Weber, S."},{"first_name":"V.","last_name":"Dierolf","full_name":"Dierolf, V."},{"last_name":"Jiang","first_name":"H.X.","full_name":"Jiang, H.X."},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"},{"last_name":"Rauls","first_name":"E.","full_name":"Rauls, E."},{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"status":"public","title":"Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors","year":"2011","intvolume":"        33","date_updated":"2025-12-05T10:41:44Z","publication_status":"published","_id":"13567","language":[{"iso":"eng"}],"page":"1041-1044","volume":33,"doi":"10.1016/j.optmat.2010.12.005","user_id":"16199"},{"author":[{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"M.","last_name":"Rohrmüller","full_name":"Rohrmüller, M."},{"first_name":"F.","last_name":"Mauri","full_name":"Mauri, F."},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["1862-6351","1610-1642"]},"year":"2010","title":"Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces","intvolume":"         7","date_updated":"2025-12-05T12:45:54Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982462","issue":"2","publication":"physica status solidi (c)","date_created":"2019-10-01T09:20:03Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","status":"public","_id":"13574","page":"157-160","volume":7,"user_id":"16199","citation":{"chicago":"Gerstmann, Uwe, M. Rohrmüller, F. Mauri, and Wolf Gero Schmidt. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 157–60. <a href=\"https://doi.org/10.1002/pssc.200982462\">https://doi.org/10.1002/pssc.200982462</a>.","short":"U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 157–160.","ieee":"U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 157–160, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>.","apa":"Gerstmann, U., Rohrmüller, M., Mauri, F., &#38; Schmidt, W. G. (2010). Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 157–160. <a href=\"https://doi.org/10.1002/pssc.200982462\">https://doi.org/10.1002/pssc.200982462</a>","bibtex":"@article{Gerstmann_Rohrmüller_Mauri_Schmidt_2010, title={Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>}, number={2}, journal={physica status solidi (c)}, author={Gerstmann, Uwe and Rohrmüller, M. and Mauri, F. and Schmidt, Wolf Gero}, year={2010}, pages={157–160} }","ama":"Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. 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