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[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>","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} }","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>.","short":"M. Witte, M. Rohrmüller, U. 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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>"},"intvolume":"        29","publication_status":"published","publication_identifier":{"issn":["0953-8984","1361-648X"]},"issue":"46","title":"Advanced capabilities for materials modelling with Quantum ESPRESSO","doi":"10.1088/1361-648x/aa8f79","date_updated":"2025-12-16T07:55:01Z","author":[{"first_name":"P","last_name":"Giannozzi","full_name":"Giannozzi, P"},{"last_name":"Andreussi","full_name":"Andreussi, O","first_name":"O"},{"first_name":"T","full_name":"Brumme, T","last_name":"Brumme"},{"last_name":"Bunau","full_name":"Bunau, O","first_name":"O"},{"full_name":"Buongiorno Nardelli, M","last_name":"Buongiorno Nardelli","first_name":"M"},{"first_name":"M","last_name":"Calandra","full_name":"Calandra, M"},{"first_name":"R","full_name":"Car, R","last_name":"Car"},{"last_name":"Cavazzoni","full_name":"Cavazzoni, C","first_name":"C"},{"full_name":"Ceresoli, D","last_name":"Ceresoli","first_name":"D"},{"first_name":"M","full_name":"Cococcioni, M","last_name":"Cococcioni"},{"first_name":"N","full_name":"Colonna, N","last_name":"Colonna"},{"first_name":"I","last_name":"Carnimeo","full_name":"Carnimeo, I"},{"last_name":"Dal Corso","full_name":"Dal Corso, A","first_name":"A"},{"first_name":"S","last_name":"de Gironcoli","full_name":"de Gironcoli, S"},{"full_name":"Delugas, P","last_name":"Delugas","first_name":"P"},{"first_name":"R A","full_name":"DiStasio, R A","last_name":"DiStasio"},{"full_name":"Ferretti, A","last_name":"Ferretti","first_name":"A"},{"first_name":"A","full_name":"Floris, A","last_name":"Floris"},{"last_name":"Fratesi","full_name":"Fratesi, G","first_name":"G"},{"first_name":"G","full_name":"Fugallo, G","last_name":"Fugallo"},{"full_name":"Gebauer, R","last_name":"Gebauer","first_name":"R"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"last_name":"Giustino","full_name":"Giustino, F","first_name":"F"},{"last_name":"Gorni","full_name":"Gorni, T","first_name":"T"},{"last_name":"Jia","full_name":"Jia, J","first_name":"J"},{"first_name":"M","last_name":"Kawamura","full_name":"Kawamura, M"},{"full_name":"Ko, H-Y","last_name":"Ko","first_name":"H-Y"},{"first_name":"A","last_name":"Kokalj","full_name":"Kokalj, A"},{"first_name":"E","full_name":"Küçükbenli, E","last_name":"Küçükbenli"},{"full_name":"Lazzeri, M","last_name":"Lazzeri","first_name":"M"},{"full_name":"Marsili, M","last_name":"Marsili","first_name":"M"},{"first_name":"N","last_name":"Marzari","full_name":"Marzari, N"},{"last_name":"Mauri","full_name":"Mauri, F","first_name":"F"},{"first_name":"N L","last_name":"Nguyen","full_name":"Nguyen, N L"},{"last_name":"Nguyen","full_name":"Nguyen, H-V","first_name":"H-V"},{"full_name":"Otero-de-la-Roza, A","last_name":"Otero-de-la-Roza","first_name":"A"},{"first_name":"L","last_name":"Paulatto","full_name":"Paulatto, L"},{"first_name":"S","last_name":"Poncé","full_name":"Poncé, S"},{"full_name":"Rocca, D","last_name":"Rocca","first_name":"D"},{"full_name":"Sabatini, R","last_name":"Sabatini","first_name":"R"},{"last_name":"Santra","full_name":"Santra, B","first_name":"B"},{"first_name":"M","full_name":"Schlipf, M","last_name":"Schlipf"},{"full_name":"Seitsonen, A P","last_name":"Seitsonen","first_name":"A P"},{"first_name":"A","last_name":"Smogunov","full_name":"Smogunov, A"},{"last_name":"Timrov","full_name":"Timrov, I","first_name":"I"},{"first_name":"T","last_name":"Thonhauser","full_name":"Thonhauser, T"},{"first_name":"P","full_name":"Umari, P","last_name":"Umari"},{"last_name":"Vast","full_name":"Vast, N","first_name":"N"},{"full_name":"Wu, X","last_name":"Wu","first_name":"X"},{"first_name":"S","full_name":"Baroni, S","last_name":"Baroni"}],"date_created":"2019-10-11T10:45:17Z","volume":29,"status":"public","type":"journal_article","publication":"Journal of Physics: Condensed Matter","article_number":"465901","language":[{"iso":"eng"}],"funded_apc":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13803","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"pmid":"1","citation":{"ama":"Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>. 2017;29(21). doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>","ieee":"A. Riefer <i>et al.</i>, “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, Art. no. 215702, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>.","chicago":"Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i> 29, no. 21 (2017). <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>.","bibtex":"@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017, title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations}, volume={29}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>}, number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev, Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt, Wolf Gero}, year={2017} }","mla":"Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>.","short":"A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).","apa":"Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A., Meier, C., &#38; Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>, <i>29</i>(21), Article 215702. <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>"},"intvolume":"        29","author":[{"first_name":"Arthur","last_name":"Riefer","full_name":"Riefer, Arthur"},{"first_name":"Nils","last_name":"Weber","full_name":"Weber, Nils"},{"first_name":"Johannes","last_name":"Mund","full_name":"Mund, Johannes"},{"first_name":"Dmitri R.","full_name":"Yakovlev, Dmitri R.","last_name":"Yakovlev"},{"first_name":"Manfred","last_name":"Bayer","full_name":"Bayer, Manfred"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno"},{"first_name":"Cedrik","id":"20798","full_name":"Meier, Cedrik","last_name":"Meier","orcid":"https://orcid.org/0000-0002-3787-3572"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"volume":29,"date_updated":"2025-12-16T11:07:33Z","doi":"10.1088/1361-648x/aa6b2a","type":"journal_article","status":"public","user_id":"16199","department":[{"_id":"287"},{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"429"},{"_id":"27"}],"project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B1","_id":"66"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"7481","file_date_updated":"2020-08-30T14:34:08Z","article_number":"215702","article_type":"original","isi":"1","issue":"21","quality_controlled":"1","year":"2017","date_created":"2019-02-04T13:46:58Z","publisher":"IOP Publishing","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","publication":"Journal of Physics: Condensed Matter","file":[{"file_name":"Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf","access_level":"closed","file_id":"18574","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","file_size":2551657,"description":"© 2017 IOP Publishing Ltd","creator":"schindlm","date_created":"2020-08-28T14:01:15Z","date_updated":"2020-08-30T14:34:08Z","relation":"main_file","content_type":"application/pdf"}],"abstract":[{"text":"The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the G0W0 (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.","lang":"eng"}],"external_id":{"pmid":["28374685"],"isi":["000400093100001"]},"language":[{"iso":"eng"}],"ddc":["530"]},{"title":"Vibrational properties of LiNb1−xTaxO3 mixed crystals","doi":"10.1103/physrevb.93.184305","date_updated":"2023-10-11T07:28:32Z","author":[{"first_name":"Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","id":"22501","full_name":"Rüsing, Michael"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"last_name":"Neufeld","id":"23261","full_name":"Neufeld, Sergej","first_name":"Sergej"},{"first_name":"Gerhard","full_name":"Berth, Gerhard","id":"53","last_name":"Berth"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","full_name":"Zrenner, Artur","id":"606"},{"last_name":"Yu","full_name":"Yu, H.","first_name":"H."},{"first_name":"Y.","last_name":"Wang","full_name":"Wang, Y."},{"first_name":"H.","last_name":"Zhang","full_name":"Zhang, H."}],"date_created":"2019-05-29T07:55:07Z","year":"2016","citation":{"ama":"Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3 mixed crystals. <i>Physical Review B</i>. Published online 2016. doi:<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>","chicago":"Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” <i>Physical Review B</i>, 2016. <a href=\"https://doi.org/10.1103/physrevb.93.184305\">https://doi.org/10.1103/physrevb.93.184305</a>.","ieee":"M. Rüsing <i>et al.</i>, “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” <i>Physical Review B</i>, 2016, doi: <a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>.","apa":"Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., Yu, H., Wang, Y., &#38; Zhang, H. (2016). Vibrational properties of LiNb1−xTaxO3 mixed crystals. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.93.184305\">https://doi.org/10.1103/physrevb.93.184305</a>","mla":"Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” <i>Physical Review B</i>, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>.","short":"M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).","bibtex":"@article{Rüsing_Sanna_Neufeld_Berth_Schmidt_Zrenner_Yu_Wang_Zhang_2016, title={Vibrational properties of LiNb1−xTaxO3 mixed crystals}, DOI={<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>}, journal={Physical Review B}, author={Rüsing, Michael and Sanna, Simone and Neufeld, Sergej and Berth, Gerhard and Schmidt, Wolf Gero and Zrenner, Artur and Yu, H. and Wang, Y. and Zhang, H.}, year={2016} }"},"publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"funded_apc":"1","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"grant_number":"231447078","_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69","grant_number":"231447078"},{"_id":"68","name":"TRR 142 - Subproject B3","grant_number":"231447078"}],"_id":"10026","user_id":"22501","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"abstract":[{"text":"Congruent lithium niobate and lithium tantalate mixed crystals have been grown over the complete\r\ncompositional range with the Czochralski method. The structural and vibrational properties of the mixed\r\ncrystals are studied extensively by x-ray diffraction measurements, Raman spectroscopy, and density functional\r\ntheory. The measured lattice parameters and vibrational frequencies are in good agreement with our theoretical\r\npredictions. The observed dependence of the Raman frequencies on the crystal composition is discussed on the\r\nbasis of the calculated phonon displacement patterns. The phononic contribution to the static dielectric tensor\r\nis calculated by means of the generalized Lyddane-Sachs-Teller relation. Due to the pronounced dependence of\r\nthe optical response on the Ta concentration, lithium niobate tantalate mixed crystals represent a perfect model\r\nsystem to study the properties of uniaxial mixed ferroelectric materials for application in integrated optics.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Physical Review B"},{"user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"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"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"10024","file_date_updated":"2020-08-30T14:39:23Z","article_number":"075205","article_type":"original","isi":"1","type":"journal_article","status":"public","author":[{"first_name":"Arthur","full_name":"Riefer, Arthur","last_name":"Riefer"},{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"volume":93,"date_updated":"2025-12-05T09:59:57Z","oa":"1","doi":"10.1103/PhysRevB.93.075205","publication_status":"published","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"has_accepted_license":"1","citation":{"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>.","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>.","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>","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>.","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} }","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>"},"intvolume":"        93","external_id":{"isi":["000370794800004"]},"language":[{"iso":"eng"}],"ddc":["530"],"publication":"Physical Review B","file":[{"relation":"main_file","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","content_type":"application/pdf","creator":"schindlm","file_size":1314637,"file_name":"PhysRevB.93.075205.pdf"}],"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"}],"date_created":"2019-05-29T07:50:59Z","publisher":"American Physical Society","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","issue":"7","quality_controlled":"1","year":"2016"},{"citation":{"chicago":"Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i> 253, no. 4 (2016): 683–89. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>.","ieee":"M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” <i>Physica Status Solidi B</i>, vol. 253, no. 4, pp. 683–689, 2016, doi: <a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","ama":"Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>. 2016;253(4):683-689. doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>","apa":"Friedrich, M., Schindlmayr, A., Schmidt, W. G., &#38; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>, <i>253</i>(4), 683–689. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>","mla":"Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i>, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","bibtex":"@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}, volume={253}, DOI={<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>}, number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016}, pages={683–689} }","short":"M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689."},"intvolume":"       253","page":"683-689","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["1521-3951"],"issn":["0370-1972"]},"doi":"10.1002/pssb.201552576","date_updated":"2025-12-05T09:58:55Z","author":[{"last_name":"Friedrich","full_name":"Friedrich, Michael","first_name":"Michael"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"}],"volume":253,"status":"public","type":"journal_article","isi":"1","article_type":"original","file_date_updated":"2020-08-30T14:41:39Z","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"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"10025","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"year":"2016","quality_controlled":"1","issue":"4","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","publisher":"Wiley-VCH","date_created":"2019-05-29T07:52:52Z","abstract":[{"lang":"eng","text":"The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are calculated within density‐functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic‐mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order‐disorder type phase transition."}],"file":[{"access_level":"closed","file_id":"18577","file_name":"pssb.201552576.pdf","file_size":402594,"description":"© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","date_created":"2020-08-28T14:22:11Z","creator":"schindlm","date_updated":"2020-08-30T14:41:39Z","relation":"main_file","content_type":"application/pdf"}],"publication":"Physica Status Solidi B","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000374142500015"]}},{"publication_status":"published","publication_identifier":{"issn":["0957-4484","1361-6528"]},"year":"2016","citation":{"ama":"Tebi S, Aldahhak H, Serrano G, et al. Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). <i>Nanotechnology</i>. 2016;27. doi:<a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>","chicago":"Tebi, Stefano, Hazem Aldahhak, Giulia Serrano, Wolfgang Schöfberger, Eva Rauls, Wolf Gero Schmidt, Reinhold Koch, and Stefan Müllegger. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” <i>Nanotechnology</i> 27 (2016). <a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">https://doi.org/10.1088/0957-4484/27/2/025704</a>.","ieee":"S. Tebi <i>et al.</i>, “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” <i>Nanotechnology</i>, vol. 27, Art. no. 025704, 2016, doi: <a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>.","short":"S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology 27 (2016).","bibtex":"@article{Tebi_Aldahhak_Serrano_Schöfberger_Rauls_Schmidt_Koch_Müllegger_2016, title={Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>}, number={025704}, journal={Nanotechnology}, author={Tebi, Stefano and Aldahhak, Hazem and Serrano, Giulia and Schöfberger, Wolfgang and Rauls, Eva and Schmidt, Wolf Gero and Koch, Reinhold and Müllegger, Stefan}, year={2016} }","mla":"Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” <i>Nanotechnology</i>, vol. 27, 025704, 2016, doi:<a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>.","apa":"Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G., Koch, R., &#38; Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). <i>Nanotechnology</i>, <i>27</i>, Article 025704. <a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">https://doi.org/10.1088/0957-4484/27/2/025704</a>"},"intvolume":"        27","date_updated":"2025-12-05T10:20:57Z","date_created":"2019-09-30T12:29:16Z","author":[{"full_name":"Tebi, Stefano","last_name":"Tebi","first_name":"Stefano"},{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"last_name":"Serrano","full_name":"Serrano, Giulia","first_name":"Giulia"},{"full_name":"Schöfberger, Wolfgang","last_name":"Schöfberger","first_name":"Wolfgang"},{"first_name":"Eva","full_name":"Rauls, Eva","last_name":"Rauls"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"last_name":"Koch","full_name":"Koch, Reinhold","first_name":"Reinhold"},{"full_name":"Müllegger, Stefan","last_name":"Müllegger","first_name":"Stefan"}],"volume":27,"title":"Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)","doi":"10.1088/0957-4484/27/2/025704","type":"journal_article","publication":"Nanotechnology","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13492","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"article_number":"025704","language":[{"iso":"eng"}],"funded_apc":"1"},{"title":"A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water","doi":"10.1002/anie.201508404","date_updated":"2025-12-05T10:21:25Z","date_created":"2019-09-30T12:27:10Z","author":[{"first_name":"Wolfgang","full_name":"Schöfberger, Wolfgang","last_name":"Schöfberger"},{"first_name":"Felix","last_name":"Faschinger","full_name":"Faschinger, Felix"},{"first_name":"Samir","last_name":"Chattopadhyay","full_name":"Chattopadhyay, Samir"},{"full_name":"Bhakta, Snehadri","last_name":"Bhakta","first_name":"Snehadri"},{"full_name":"Mondal, Biswajit","last_name":"Mondal","first_name":"Biswajit"},{"first_name":"Johannes A. A. W.","full_name":"Elemans, Johannes A. A. W.","last_name":"Elemans"},{"first_name":"Stefan","full_name":"Müllegger, Stefan","last_name":"Müllegger"},{"full_name":"Tebi, Stefano","last_name":"Tebi","first_name":"Stefano"},{"last_name":"Koch","full_name":"Koch, Reinhold","first_name":"Reinhold"},{"first_name":"Florian","full_name":"Klappenberger, Florian","last_name":"Klappenberger"},{"first_name":"Mateusz","last_name":"Paszkiewicz","full_name":"Paszkiewicz, Mateusz"},{"first_name":"Johannes V.","last_name":"Barth","full_name":"Barth, Johannes V."},{"first_name":"Eva","full_name":"Rauls, Eva","last_name":"Rauls"},{"first_name":"Hazem","full_name":"Aldahhak, Hazem","last_name":"Aldahhak"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Abhishek","full_name":"Dey, Abhishek","last_name":"Dey"}],"year":"2016","page":"2350-2355","citation":{"short":"W. Schöfberger, F. Faschinger, S. Chattopadhyay, S. Bhakta, B. Mondal, J.A.A.W. Elemans, S. Müllegger, S. Tebi, R. Koch, F. Klappenberger, M. Paszkiewicz, J.V. Barth, E. Rauls, H. Aldahhak, W.G. Schmidt, A. Dey, Angewandte Chemie International Edition (2016) 2350–2355.","bibtex":"@article{Schöfberger_Faschinger_Chattopadhyay_Bhakta_Mondal_Elemans_Müllegger_Tebi_Koch_Klappenberger_et al._2016, title={A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water}, DOI={<a href=\"https://doi.org/10.1002/anie.201508404\">10.1002/anie.201508404</a>}, journal={Angewandte Chemie International Edition}, author={Schöfberger, Wolfgang and Faschinger, Felix and Chattopadhyay, Samir and Bhakta, Snehadri and Mondal, Biswajit and Elemans, Johannes A. A. W. and Müllegger, Stefan and Tebi, Stefano and Koch, Reinhold and Klappenberger, Florian and et al.}, year={2016}, pages={2350–2355} }","mla":"Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” <i>Angewandte Chemie International Edition</i>, 2016, pp. 2350–55, doi:<a href=\"https://doi.org/10.1002/anie.201508404\">10.1002/anie.201508404</a>.","apa":"Schöfberger, W., Faschinger, F., Chattopadhyay, S., Bhakta, S., Mondal, B., Elemans, J. A. A. W., Müllegger, S., Tebi, S., Koch, R., Klappenberger, F., Paszkiewicz, M., Barth, J. V., Rauls, E., Aldahhak, H., Schmidt, W. G., &#38; Dey, A. (2016). A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. <i>Angewandte Chemie International Edition</i>, 2350–2355. <a href=\"https://doi.org/10.1002/anie.201508404\">https://doi.org/10.1002/anie.201508404</a>","ama":"Schöfberger W, Faschinger F, Chattopadhyay S, et al. A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. <i>Angewandte Chemie International Edition</i>. Published online 2016:2350-2355. doi:<a href=\"https://doi.org/10.1002/anie.201508404\">10.1002/anie.201508404</a>","chicago":"Schöfberger, Wolfgang, Felix Faschinger, Samir Chattopadhyay, Snehadri Bhakta, Biswajit Mondal, Johannes A. A. W. Elemans, Stefan Müllegger, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” <i>Angewandte Chemie International Edition</i>, 2016, 2350–55. <a href=\"https://doi.org/10.1002/anie.201508404\">https://doi.org/10.1002/anie.201508404</a>.","ieee":"W. Schöfberger <i>et al.</i>, “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” <i>Angewandte Chemie International Edition</i>, pp. 2350–2355, 2016, doi: <a href=\"https://doi.org/10.1002/anie.201508404\">10.1002/anie.201508404</a>."},"publication_identifier":{"issn":["1433-7851"]},"publication_status":"published","language":[{"iso":"eng"}],"_id":"13491","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"user_id":"16199","status":"public","publication":"Angewandte Chemie International Edition","type":"journal_article"},{"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":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13476","citation":{"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>","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} }","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>","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>.","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>."},"intvolume":"        55","page":"11694-11706","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":[{"last_name":"Vollmers","full_name":"Vollmers, Nora Jenny","first_name":"Nora Jenny"},{"last_name":"Müller","full_name":"Müller, Patrick","first_name":"Patrick"},{"full_name":"Hoffmann, Alexander","last_name":"Hoffmann","first_name":"Alexander"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"},{"last_name":"Rohrmüller","full_name":"Rohrmüller, Martin","first_name":"Martin"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"first_name":"Matthias","id":"47241","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer"}],"volume":55,"date_updated":"2025-12-05T10:26:19Z"},{"publication_status":"published","publication_identifier":{"issn":["0192-8651"]},"issue":"23-24","year":"2016","citation":{"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>","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} }","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.","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>.","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>","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>.","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>."},"page":"2181-2192","intvolume":"        37","date_updated":"2025-12-05T10:25:31Z","date_created":"2019-09-30T11:34:50Z","author":[{"full_name":"Witte, Matthias","last_name":"Witte","first_name":"Matthias"},{"last_name":"Grimm-Lebsanft","full_name":"Grimm-Lebsanft, Benjamin","first_name":"Benjamin"},{"first_name":"Arne","last_name":"Goos","full_name":"Goos, Arne"},{"full_name":"Binder, Stephan","last_name":"Binder","first_name":"Stephan"},{"last_name":"Rübhausen","full_name":"Rübhausen, Michael","first_name":"Michael"},{"full_name":"Bernard, Martin","last_name":"Bernard","first_name":"Martin"},{"last_name":"Neuba","full_name":"Neuba, Adam","first_name":"Adam"},{"last_name":"Gorelsky","full_name":"Gorelsky, Serge","first_name":"Serge"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"Gerald","last_name":"Henkel","full_name":"Henkel, Gerald"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"Sonja","full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis"}],"volume":37,"title":"Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2","doi":"10.1002/jcc.24439","type":"journal_article","publication":"Journal of Computational Chemistry","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13477","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"305"},{"_id":"230"},{"_id":"27"}],"language":[{"iso":"eng"}]},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13479","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"790"},{"_id":"27"}],"language":[{"iso":"eng"}],"type":"journal_article","publication":"The Journal of Physical Chemistry B","status":"public","date_updated":"2025-12-05T10:24:31Z","author":[{"first_name":"Andreas","last_name":"Lücke","full_name":"Lücke, Andreas"},{"first_name":"Frank","full_name":"Ortmann, Frank","last_name":"Ortmann"},{"full_name":"Panhans, Michel","last_name":"Panhans","first_name":"Michel"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"last_name":"Rauls","full_name":"Rauls, Eva","first_name":"Eva"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"date_created":"2019-09-30T11:42:37Z","volume":120,"title":"Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles","doi":"10.1021/acs.jpcb.6b03598","publication_status":"published","publication_identifier":{"issn":["1520-6106","1520-5207"]},"year":"2016","citation":{"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>","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>.","ieee":"A. Lücke <i>et al.</i>, “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, pp. 5572–5580, 2016, doi: <a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>.","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). 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Sokolowski, “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces,” <i>The Journal of Physical Chemistry C</i>, vol. 10, pp. 11926–11937, 2016, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b01956\">10.1021/acs.jpcc.6b01956</a>.","ama":"Paulheim A, Marquardt C, Aldahhak H, Rauls E, Schmidt WG, Sokolowski M. 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Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. <i>The Journal of Physical Chemistry C</i>, <i>10</i>, 11926–11937. <a href=\"https://doi.org/10.1021/acs.jpcc.6b01956\">https://doi.org/10.1021/acs.jpcc.6b01956</a>"},"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","title":"Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces","doi":"10.1021/acs.jpcc.6b01956","date_updated":"2025-12-05T10:24:01Z","volume":10,"date_created":"2019-09-30T11:48:22Z","author":[{"full_name":"Paulheim, A.","last_name":"Paulheim","first_name":"A."},{"full_name":"Marquardt, C.","last_name":"Marquardt","first_name":"C."},{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"last_name":"Sokolowski","full_name":"Sokolowski, M.","first_name":"M."}],"status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"_id":"13480","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199"},{"publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"issue":"19","year":"2016","citation":{"ama":"Sanna S, Dues C, Schmidt WG, et al. 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