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Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>, <i>544</i>, 207–211. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>","bibtex":"@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et al._2017, title={Optically excited structural transition in atomic wires on surfaces at the quantum limit}, volume={544}, DOI={<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>}, journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }","mla":"Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i>, vol. 544, 2017, pp. 207–11, doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","short":"T. 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Baroni, Journal of Physics: Condensed Matter 29 (2017).","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>.","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>"},"year":"2017","issue":"46","publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","doi":"10.1088/1361-648x/aa8f79","title":"Advanced capabilities for materials modelling with Quantum ESPRESSO","volume":29,"author":[{"first_name":"P","last_name":"Giannozzi","full_name":"Giannozzi, P"},{"last_name":"Andreussi","full_name":"Andreussi, O","first_name":"O"},{"last_name":"Brumme","full_name":"Brumme, T","first_name":"T"},{"first_name":"O","full_name":"Bunau, O","last_name":"Bunau"},{"last_name":"Buongiorno Nardelli","full_name":"Buongiorno Nardelli, M","first_name":"M"},{"full_name":"Calandra, M","last_name":"Calandra","first_name":"M"},{"full_name":"Car, R","last_name":"Car","first_name":"R"},{"last_name":"Cavazzoni","full_name":"Cavazzoni, C","first_name":"C"},{"full_name":"Ceresoli, D","last_name":"Ceresoli","first_name":"D"},{"full_name":"Cococcioni, M","last_name":"Cococcioni","first_name":"M"},{"full_name":"Colonna, N","last_name":"Colonna","first_name":"N"},{"first_name":"I","full_name":"Carnimeo, I","last_name":"Carnimeo"},{"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","full_name":"Delugas, P","last_name":"Delugas"},{"last_name":"DiStasio","full_name":"DiStasio, R A","first_name":"R A"},{"first_name":"A","full_name":"Ferretti, A","last_name":"Ferretti"},{"first_name":"A","full_name":"Floris, A","last_name":"Floris"},{"last_name":"Fratesi","full_name":"Fratesi, G","first_name":"G"},{"full_name":"Fugallo, G","last_name":"Fugallo","first_name":"G"},{"full_name":"Gebauer, R","last_name":"Gebauer","first_name":"R"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"F","last_name":"Giustino","full_name":"Giustino, F"},{"first_name":"T","last_name":"Gorni","full_name":"Gorni, T"},{"first_name":"J","full_name":"Jia, J","last_name":"Jia"},{"full_name":"Kawamura, M","last_name":"Kawamura","first_name":"M"},{"last_name":"Ko","full_name":"Ko, H-Y","first_name":"H-Y"},{"first_name":"A","full_name":"Kokalj, A","last_name":"Kokalj"},{"full_name":"Küçükbenli, E","last_name":"Küçükbenli","first_name":"E"},{"last_name":"Lazzeri","full_name":"Lazzeri, M","first_name":"M"},{"first_name":"M","last_name":"Marsili","full_name":"Marsili, M"},{"first_name":"N","full_name":"Marzari, N","last_name":"Marzari"},{"first_name":"F","full_name":"Mauri, F","last_name":"Mauri"},{"first_name":"N L","full_name":"Nguyen, N L","last_name":"Nguyen"},{"first_name":"H-V","full_name":"Nguyen, H-V","last_name":"Nguyen"},{"first_name":"A","full_name":"Otero-de-la-Roza, A","last_name":"Otero-de-la-Roza"},{"last_name":"Paulatto","full_name":"Paulatto, L","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","full_name":"Sabatini, R","first_name":"R"},{"first_name":"B","last_name":"Santra","full_name":"Santra, B"},{"last_name":"Schlipf","full_name":"Schlipf, M","first_name":"M"},{"first_name":"A P","full_name":"Seitsonen, A P","last_name":"Seitsonen"},{"full_name":"Smogunov, A","last_name":"Smogunov","first_name":"A"},{"first_name":"I","full_name":"Timrov, I","last_name":"Timrov"},{"first_name":"T","last_name":"Thonhauser","full_name":"Thonhauser, T"},{"first_name":"P","full_name":"Umari, P","last_name":"Umari"},{"full_name":"Vast, N","last_name":"Vast","first_name":"N"},{"first_name":"X","full_name":"Wu, X","last_name":"Wu"},{"full_name":"Baroni, S","last_name":"Baroni","first_name":"S"}],"date_created":"2019-10-11T10:45:17Z","date_updated":"2025-12-16T07:55:01Z"},{"_id":"10024","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","isi":"1","article_number":"075205","article_type":"original","file_date_updated":"2020-08-30T14:39:23Z","type":"journal_article","status":"public","date_updated":"2025-12-05T09:59:57Z","oa":"1","volume":93,"author":[{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"doi":"10.1103/PhysRevB.93.075205","has_accepted_license":"1","publication_identifier":{"issn":["2469-9950"],"eissn":["2469-9969"]},"publication_status":"published","intvolume":"        93","citation":{"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>.","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>","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} }","short":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).","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>.","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>"},"external_id":{"isi":["000370794800004"]},"ddc":["530"],"language":[{"iso":"eng"}],"publication":"Physical Review B","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"}],"file":[{"creator":"schindlm","file_size":1314637,"file_name":"PhysRevB.93.075205.pdf","content_type":"application/pdf","date_updated":"2020-08-30T14:39:23Z","date_created":"2020-08-27T20:36:43Z","description":"© 2016 American Physical Society","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","file_id":"18469","access_level":"open_access","relation":"main_file"}],"publisher":"American Physical Society","date_created":"2019-05-29T07:50:59Z","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","quality_controlled":"1","issue":"7","year":"2016"},{"status":"public","type":"journal_article","publication":"Inorganic Chemistry","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"306"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13476","citation":{"short":"N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.","mla":"Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” <i>Inorganic Chemistry</i>, vol. 55, 2016, pp. 11694–706, doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>.","bibtex":"@article{Vollmers_Müller_Hoffmann_Herres-Pawlis_Rohrmüller_Schmidt_Gerstmann_Bauer_2016, title={Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State}, volume={55}, DOI={<a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>}, journal={Inorganic Chemistry}, author={Vollmers, Nora Jenny and Müller, Patrick and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe and Bauer, Matthias}, year={2016}, pages={11694–11706} }","apa":"Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G., Gerstmann, U., &#38; Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. <i>Inorganic Chemistry</i>, <i>55</i>, 11694–11706. <a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">https://doi.org/10.1021/acs.inorgchem.6b01704</a>","ama":"Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. <i>Inorganic Chemistry</i>. 2016;55:11694-11706. doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>","ieee":"N. J. Vollmers <i>et al.</i>, “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” <i>Inorganic Chemistry</i>, vol. 55, pp. 11694–11706, 2016, doi: <a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>.","chicago":"Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” <i>Inorganic Chemistry</i> 55 (2016): 11694–706. <a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">https://doi.org/10.1021/acs.inorgchem.6b01704</a>."},"page":"11694-11706","intvolume":"        55","year":"2016","publication_status":"published","publication_identifier":{"issn":["0020-1669","1520-510X"]},"doi":"10.1021/acs.inorgchem.6b01704","title":"Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State","date_created":"2019-09-30T11:31:03Z","author":[{"full_name":"Vollmers, Nora Jenny","last_name":"Vollmers","first_name":"Nora Jenny"},{"last_name":"Müller","full_name":"Müller, Patrick","first_name":"Patrick"},{"first_name":"Alexander","full_name":"Hoffmann, Alexander","last_name":"Hoffmann"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"},{"first_name":"Martin","full_name":"Rohrmüller, Martin","last_name":"Rohrmüller"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","id":"47241","full_name":"Bauer, Matthias"}],"volume":55,"date_updated":"2025-12-05T10:26:19Z"},{"title":"Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2","doi":"10.1002/jcc.24439","date_updated":"2025-12-05T10:25:31Z","volume":37,"date_created":"2019-09-30T11:34:50Z","author":[{"first_name":"Matthias","last_name":"Witte","full_name":"Witte, Matthias"},{"first_name":"Benjamin","last_name":"Grimm-Lebsanft","full_name":"Grimm-Lebsanft, Benjamin"},{"last_name":"Goos","full_name":"Goos, Arne","first_name":"Arne"},{"first_name":"Stephan","last_name":"Binder","full_name":"Binder, Stephan"},{"full_name":"Rübhausen, Michael","last_name":"Rübhausen","first_name":"Michael"},{"first_name":"Martin","last_name":"Bernard","full_name":"Bernard, Martin"},{"first_name":"Adam","full_name":"Neuba, Adam","last_name":"Neuba"},{"full_name":"Gorelsky, Serge","last_name":"Gorelsky","first_name":"Serge"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Gerald","last_name":"Henkel","full_name":"Henkel, Gerald"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, Sonja","first_name":"Sonja"}],"year":"2016","page":"2181-2192","intvolume":"        37","citation":{"ieee":"M. Witte <i>et al.</i>, “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” <i>Journal of Computational Chemistry</i>, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: <a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>.","chicago":"Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i> 37, no. 23–24 (2016): 2181–92. <a href=\"https://doi.org/10.1002/jcc.24439\">https://doi.org/10.1002/jcc.24439</a>.","ama":"Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>. 2016;37(23-24):2181-2192. doi:<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>","short":"M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.","bibtex":"@article{Witte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et al._2016, title={Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2}, volume={37}, DOI={<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>}, number={23–24}, journal={Journal of Computational Chemistry}, author={Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and et al.}, year={2016}, pages={2181–2192} }","mla":"Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i>, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>.","apa":"Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M., Neuba, A., Gorelsky, S., Gerstmann, U., Henkel, G., Schmidt, W. G., &#38; Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>, <i>37</i>(23–24), 2181–2192. <a href=\"https://doi.org/10.1002/jcc.24439\">https://doi.org/10.1002/jcc.24439</a>"},"publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","issue":"23-24","language":[{"iso":"eng"}],"_id":"13477","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"305"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","status":"public","publication":"Journal of Computational Chemistry","type":"journal_article"},{"title":"Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles","doi":"10.1021/acs.jpcb.6b03598","date_updated":"2025-12-05T10:24:31Z","volume":120,"author":[{"last_name":"Lücke","full_name":"Lücke, Andreas","first_name":"Andreas"},{"full_name":"Ortmann, Frank","last_name":"Ortmann","first_name":"Frank"},{"full_name":"Panhans, Michel","last_name":"Panhans","first_name":"Michel"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Eva","full_name":"Rauls, Eva","last_name":"Rauls"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_created":"2019-09-30T11:42:37Z","year":"2016","intvolume":"       120","page":"5572-5580","citation":{"mla":"Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” <i>The Journal of Physical Chemistry B</i>, vol. 120, 2016, pp. 5572–80, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>.","short":"A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.","bibtex":"@article{Lücke_Ortmann_Panhans_Sanna_Rauls_Gerstmann_Schmidt_2016, title={Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles}, volume={120}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>}, journal={The Journal of Physical Chemistry B}, author={Lücke, Andreas and Ortmann, Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2016}, pages={5572–5580} }","apa":"Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., &#38; Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. <i>The Journal of Physical Chemistry B</i>, <i>120</i>, 5572–5580. <a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">https://doi.org/10.1021/acs.jpcb.6b03598</a>","ama":"Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. <i>The Journal of Physical Chemistry B</i>. 2016;120:5572-5580. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>","ieee":"A. 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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>.","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} }","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>"},"publication_identifier":{"issn":["0031-9007","1079-7114"]},"publication_status":"published","issue":"13"},{"editor":[{"first_name":"Wolfgang E.","full_name":"Nagel, Wolfgang E.","last_name":"Nagel"},{"first_name":"Dietmar H.","full_name":"Kröner, Dietmar H.","last_name":"Kröner"},{"last_name":"Resch","full_name":"Resch, Michael M.","first_name":"Michael M."}],"status":"public","type":"book_chapter","isi":"1","file_date_updated":"2020-08-30T14:57:36Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"18475","series_title":"Transactions of the High Performance Computing Center, Stuttgart","user_id":"16199","department":[{"_id":"296"},{"_id":"295"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"place":"Cham","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.","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>","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>","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>.","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.","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} }"},"page":"93-104","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eisbn":["978-3-319-02165-2"],"isbn":["978-3-319-02164-5"]},"doi":"10.1007/978-3-319-02165-2_8","date_updated":"2025-12-16T08:07:02Z","author":[{"last_name":"Riefer","full_name":"Riefer, Arthur","first_name":"Arthur"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"first_name":"Marc","full_name":"Landmann, Marc","last_name":"Landmann"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"first_name":"Nora Jenny","full_name":"Vollmers, Nora Jenny","last_name":"Vollmers"},{"last_name":"Hölscher","full_name":"Hölscher, Rebecca","first_name":"Rebecca"},{"full_name":"Witte, Matthias","last_name":"Witte","first_name":"Matthias"},{"first_name":"Yanlu","full_name":"Li, Yanlu","last_name":"Li"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"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."}],"file":[{"relation":"main_file","access_level":"closed","file_id":"18586","description":"© 2013 Springer International Publishing, Switzerland","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","date_created":"2020-08-28T15:34:44Z","date_updated":"2020-08-30T14:57:36Z","content_type":"application/pdf","file_name":"Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf","file_size":517819,"creator":"schindlm"}],"publication":"High Performance Computing in Science and Engineering ‘13","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000360004100009"]},"year":"2013","quality_controlled":"1","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","publisher":"Springer","date_created":"2020-08-27T21:48:43Z"},{"status":"public","type":"journal_article","funded_apc":"1","_id":"13820","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","intvolume":"       249","page":"343-359","citation":{"apa":"Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., &#38; Gerstmann, U. (2012). 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>","bibtex":"@article{Schmidt_Wippermann_Sanna_Babilon_Vollmers_Gerstmann_2012, title={In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition}, volume={249}, DOI={<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>}, number={2}, journal={physica status solidi (b)}, author={Schmidt, Wolf Gero and Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann, Uwe}, year={2012}, pages={343–359} }","short":"W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann, Physica Status Solidi (b) 249 (2012) 343–359.","mla":"Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” <i>Physica Status Solidi (b)</i>, vol. 249, no. 2, 2012, pp. 343–59, doi:<a href=\"https://doi.org/10.1002/pssb.201100457\">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>.","ieee":"W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” <i>physica status solidi (b)</i>, vol. 249, no. 2, pp. 343–359, 2012, doi: <a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>.","ama":"Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. <i>physica status solidi (b)</i>. 2012;249(2):343-359. doi:<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>"},"publication_identifier":{"issn":["0370-1972"]},"publication_status":"published","doi":"10.1002/pssb.201100457","date_updated":"2025-12-16T07:52:26Z","volume":249,"author":[{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Wippermann, S.","last_name":"Wippermann","first_name":"S."},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"last_name":"Babilon","full_name":"Babilon, M.","first_name":"M."},{"first_name":"N. J.","last_name":"Vollmers","full_name":"Vollmers, N. J."},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"}],"publication":"physica status solidi (b)","language":[{"iso":"eng"}],"year":"2012","issue":"2","title":"In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition","date_created":"2019-10-15T06:56:58Z"},{"publication_identifier":{"issn":["0031-9007","1079-7114"]},"publication_status":"published","issue":"19","year":"2011","intvolume":"       106","citation":{"ama":"Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. <i>Physical Review Letters</i>. 2011;106(19). doi:<a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>","ieee":"F. Hoehne <i>et al.</i>, “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,” <i>Physical Review Letters</i>, vol. 106, no. 19, 2011, doi: <a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>.","chicago":"Hoehne, Felix, Jinming Lu, Andre R. Stegner, Martin Stutzmann, Martin S. 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>.","apa":"Hoehne, F., Lu, J., Stegner, A. R., Stutzmann, M., Brandt, M. S., Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2011). 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>","short":"F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller, W.G. Schmidt, U. 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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>","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>.","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>","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} }","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>.","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."},"date_updated":"2025-12-05T10:41:44Z","volume":33,"date_created":"2019-10-01T09:09:42Z","author":[{"first_name":"A.","full_name":"Konopka, A.","last_name":"Konopka"},{"first_name":"S.","full_name":"Greulich-Weber, S.","last_name":"Greulich-Weber"},{"last_name":"Dierolf","full_name":"Dierolf, V.","first_name":"V."},{"first_name":"H.X.","full_name":"Jiang, H.X.","last_name":"Jiang"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"title":"Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors","doi":"10.1016/j.optmat.2010.12.005"}]