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G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov, P., Dyakonov, V., &#38; Soltamov, V. (2018). Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. <i>Physical Review B</i>, <i>98</i>(19). <a href=\"https://doi.org/10.1103/physrevb.98.195204\">https://doi.org/10.1103/physrevb.98.195204</a>","mla":"Biktagirov, Timur, et al. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” <i>Physical Review B</i>, vol. 98, no. 19, 2018, doi:<a href=\"https://doi.org/10.1103/physrevb.98.195204\">10.1103/physrevb.98.195204</a>.","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_Yavkin_Orlinskii_Baranov_Dyakonov_Soltamov_2018, title={Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC}, volume={98}, DOI={<a href=\"https://doi.org/10.1103/physrevb.98.195204\">10.1103/physrevb.98.195204</a>}, number={19}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe and Yavkin, Boris and Orlinskii, Sergei and Baranov, Pavel and Dyakonov, Vladimir and Soltamov, Victor}, year={2018} }","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).","chicago":"Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” <i>Physical Review B</i> 98, no. 19 (2018). <a href=\"https://doi.org/10.1103/physrevb.98.195204\">https://doi.org/10.1103/physrevb.98.195204</a>.","ieee":"T. Biktagirov <i>et al.</i>, “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,” <i>Physical Review B</i>, vol. 98, no. 19, 2018, doi: <a href=\"https://doi.org/10.1103/physrevb.98.195204\">10.1103/physrevb.98.195204</a>.","ama":"Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. <i>Physical Review B</i>. 2018;98(19). doi:<a href=\"https://doi.org/10.1103/physrevb.98.195204\">10.1103/physrevb.98.195204</a>"},"intvolume":"        98","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"issue":"19","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13403","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}],"status":"public","type":"journal_article","publication":"Physical Review B"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}],"user_id":"16199","_id":"13404","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"funded_apc":"1","publication":"Physical Review B","type":"journal_article","status":"public","volume":98,"author":[{"first_name":"Christian","full_name":"Braun, Christian","id":"28675","last_name":"Braun","orcid":"0000-0002-3224-2683"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"date_created":"2019-09-20T10:57:10Z","date_updated":"2023-04-20T14:24:37Z","doi":"10.1103/physrevb.98.121402","title":"Spin pairing versus spin chains at Si(553)-Au surfaces","issue":"12","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","intvolume":"        98","citation":{"ama":"Braun C, Gerstmann U, Schmidt WG. 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Schmidt, Physical Review B 98 (2018).","bibtex":"@article{Braun_Gerstmann_Schmidt_2018, title={Spin pairing versus spin chains at Si(553)-Au surfaces}, volume={98}, DOI={<a href=\"https://doi.org/10.1103/physrevb.98.121402\">10.1103/physrevb.98.121402</a>}, number={12}, journal={Physical Review B}, author={Braun, Christian and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2018} }","mla":"Braun, Christian, et al. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” <i>Physical Review B</i>, vol. 98, no. 12, 2018, doi:<a href=\"https://doi.org/10.1103/physrevb.98.121402\">10.1103/physrevb.98.121402</a>.","apa":"Braun, C., Gerstmann, U., &#38; Schmidt, W. G. (2018). 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G. and Joly, Y. and Juhin, A. and Sainctavit, Ph. and Brouder, Ch. and Calandra, M. and Paulatto, L. and Mauri, F. and et al.}, year={2017}, pages={085123} }","mla":"Bouldi, N., et al. “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra.” <i>Physical Review B</i>, vol. 96, no. 8, American Physical Society, 2017, p. 085123, doi:<a href=\"https://doi.org/10.1103/physrevb.96.085123\">10.1103/physrevb.96.085123</a>.","apa":"Bouldi, N., Vollmers, N. J., Delpy-Laplanche, C. G., Joly, Y., Juhin, A., Sainctavit, P., … Gerstmann, U. (2017). X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra. <i>Physical Review B</i>, <i>96</i>(8), 085123. <a href=\"https://doi.org/10.1103/physrevb.96.085123\">https://doi.org/10.1103/physrevb.96.085123</a>","ieee":"N. 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Tebi <i>et al.</i>, “On-Surface Site-Selective Cyclization of Corrole Radicals,” <i>ACS Nano</i>, pp. 3383–3391, 2017, doi: <a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>.","chicago":"Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” <i>ACS Nano</i>, 2017, 3383–91. <a href=\"https://doi.org/10.1021/acsnano.7b00766\">https://doi.org/10.1021/acsnano.7b00766</a>.","ama":"Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. <i>ACS Nano</i>. 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Baroni, Journal of Physics: Condensed Matter 29 (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>.","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} }","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","year":"2017","author":[{"first_name":"P","full_name":"Giannozzi, P","last_name":"Giannozzi"},{"full_name":"Andreussi, O","last_name":"Andreussi","first_name":"O"},{"first_name":"T","last_name":"Brumme","full_name":"Brumme, T"},{"first_name":"O","full_name":"Bunau, O","last_name":"Bunau"},{"full_name":"Buongiorno Nardelli, M","last_name":"Buongiorno Nardelli","first_name":"M"},{"first_name":"M","full_name":"Calandra, M","last_name":"Calandra"},{"last_name":"Car","full_name":"Car, R","first_name":"R"},{"first_name":"C","full_name":"Cavazzoni, C","last_name":"Cavazzoni"},{"first_name":"D","last_name":"Ceresoli","full_name":"Ceresoli, D"},{"first_name":"M","last_name":"Cococcioni","full_name":"Cococcioni, M"},{"first_name":"N","full_name":"Colonna, N","last_name":"Colonna"},{"last_name":"Carnimeo","full_name":"Carnimeo, I","first_name":"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"},{"last_name":"Delugas","full_name":"Delugas, P","first_name":"P"},{"full_name":"DiStasio, R A","last_name":"DiStasio","first_name":"R A"},{"last_name":"Ferretti","full_name":"Ferretti, A","first_name":"A"},{"first_name":"A","last_name":"Floris","full_name":"Floris, A"},{"full_name":"Fratesi, G","last_name":"Fratesi","first_name":"G"},{"last_name":"Fugallo","full_name":"Fugallo, G","first_name":"G"},{"first_name":"R","last_name":"Gebauer","full_name":"Gebauer, R"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"F","full_name":"Giustino, F","last_name":"Giustino"},{"first_name":"T","last_name":"Gorni","full_name":"Gorni, T"},{"last_name":"Jia","full_name":"Jia, J","first_name":"J"},{"first_name":"M","full_name":"Kawamura, M","last_name":"Kawamura"},{"first_name":"H-Y","last_name":"Ko","full_name":"Ko, H-Y"},{"first_name":"A","full_name":"Kokalj, A","last_name":"Kokalj"},{"last_name":"Küçükbenli","full_name":"Küçükbenli, E","first_name":"E"},{"full_name":"Lazzeri, M","last_name":"Lazzeri","first_name":"M"},{"full_name":"Marsili, M","last_name":"Marsili","first_name":"M"},{"full_name":"Marzari, N","last_name":"Marzari","first_name":"N"},{"first_name":"F","last_name":"Mauri","full_name":"Mauri, F"},{"full_name":"Nguyen, N L","last_name":"Nguyen","first_name":"N L"},{"full_name":"Nguyen, H-V","last_name":"Nguyen","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","full_name":"Poncé, S","last_name":"Poncé"},{"full_name":"Rocca, D","last_name":"Rocca","first_name":"D"},{"first_name":"R","last_name":"Sabatini","full_name":"Sabatini, R"},{"last_name":"Santra","full_name":"Santra, B","first_name":"B"},{"last_name":"Schlipf","full_name":"Schlipf, M","first_name":"M"},{"first_name":"A P","last_name":"Seitsonen","full_name":"Seitsonen, A P"},{"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"},{"last_name":"Vast","full_name":"Vast, N","first_name":"N"},{"full_name":"Wu, X","last_name":"Wu","first_name":"X"},{"last_name":"Baroni","full_name":"Baroni, S","first_name":"S"}],"date_created":"2019-10-11T10:45:17Z","volume":29,"date_updated":"2025-12-16T07:55:01Z","doi":"10.1088/1361-648x/aa8f79","title":"Advanced capabilities for materials modelling with Quantum ESPRESSO"},{"language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000370794800004"]},"file":[{"content_type":"application/pdf","creator":"schindlm","file_size":1314637,"file_name":"PhysRevB.93.075205.pdf","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","access_level":"open_access","file_id":"18469"}],"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"}],"publication":"Physical Review B","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","date_created":"2019-05-29T07:50:59Z","publisher":"American Physical Society","year":"2016","issue":"7","quality_controlled":"1","file_date_updated":"2020-08-30T14:39:23Z","article_number":"075205","isi":"1","article_type":"original","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"},{"name":"TRR 142","_id":"53"},{"_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":"10024","status":"public","type":"journal_article","doi":"10.1103/PhysRevB.93.075205","author":[{"first_name":"Arthur","full_name":"Riefer, Arthur","last_name":"Riefer"},{"last_name":"Friedrich","full_name":"Friedrich, Michael","first_name":"Michael"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"}],"volume":93,"oa":"1","date_updated":"2025-12-05T09:59:57Z","citation":{"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} }","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>.","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>"},"intvolume":"        93","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]}},{"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.","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} }","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>.","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":[{"first_name":"Nora Jenny","full_name":"Vollmers, Nora Jenny","last_name":"Vollmers"},{"first_name":"Patrick","last_name":"Müller","full_name":"Müller, Patrick"},{"last_name":"Hoffmann","full_name":"Hoffmann, Alexander","first_name":"Alexander"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"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","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"},{"date_updated":"2025-12-05T10:25:31Z","volume":37,"date_created":"2019-09-30T11:34:50Z","author":[{"first_name":"Matthias","full_name":"Witte, Matthias","last_name":"Witte"},{"full_name":"Grimm-Lebsanft, Benjamin","last_name":"Grimm-Lebsanft","first_name":"Benjamin"},{"first_name":"Arne","last_name":"Goos","full_name":"Goos, Arne"},{"first_name":"Stephan","full_name":"Binder, Stephan","last_name":"Binder"},{"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"},{"first_name":"Serge","full_name":"Gorelsky, Serge","last_name":"Gorelsky"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"full_name":"Henkel, Gerald","last_name":"Henkel","first_name":"Gerald"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"}],"title":"Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2","doi":"10.1002/jcc.24439","publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","issue":"23-24","year":"2016","page":"2181-2192","intvolume":"        37","citation":{"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>","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>.","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>.","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>"},"_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","language":[{"iso":"eng"}],"publication":"Journal of Computational Chemistry","type":"journal_article","status":"public"},{"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,"date_created":"2019-09-30T11:42:37Z","author":[{"last_name":"Lücke","full_name":"Lücke, Andreas","first_name":"Andreas"},{"first_name":"Frank","full_name":"Ortmann, Frank","last_name":"Ortmann"},{"first_name":"Michel","last_name":"Panhans","full_name":"Panhans, Michel"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"year":"2016","page":"5572-5580","intvolume":"       120","citation":{"apa":"Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., &#38; Schmidt, W. 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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} }","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>.","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>."},"publication_identifier":{"issn":["1520-6106","1520-5207"]},"publication_status":"published","language":[{"iso":"eng"}],"_id":"13479","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"790"},{"_id":"27"}],"user_id":"16199","status":"public","publication":"The Journal of Physical Chemistry B","type":"journal_article"},{"language":[{"iso":"eng"}],"_id":"13487","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"305"},{"_id":"27"},{"_id":"230"}],"user_id":"16199","status":"public","publication":"Journal of Computational Chemistry","type":"journal_article","title":"Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2","doi":"10.1002/jcc.24289","date_updated":"2025-12-05T10:22:42Z","volume":37,"date_created":"2019-09-30T12:17:57Z","author":[{"first_name":"M.","full_name":"Witte, M.","last_name":"Witte"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"full_name":"Neuba, Adam","last_name":"Neuba","first_name":"Adam"},{"full_name":"Henkel, G.","last_name":"Henkel","first_name":"G."},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"year":"2016","intvolume":"        37","page":"1005-1018","citation":{"ama":"Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. 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Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>, <i>37</i>, 1005–1018. <a href=\"https://doi.org/10.1002/jcc.24289\">https://doi.org/10.1002/jcc.24289</a>","bibtex":"@article{Witte_Gerstmann_Neuba_Henkel_Schmidt_2016, title={Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}, volume={37}, DOI={<a href=\"https://doi.org/10.1002/jcc.24289\">10.1002/jcc.24289</a>}, journal={Journal of Computational Chemistry}, author={Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero}, year={2016}, pages={1005–1018} }","mla":"Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i>, vol. 37, 2016, pp. 1005–18, doi:<a href=\"https://doi.org/10.1002/jcc.24289\">10.1002/jcc.24289</a>.","short":"M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. 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Müllegger <i>et al.</i>, “Mechanism for nuclear and electron spin excitation by radio frequency current,” <i>Physical Review B</i>, vol. 92, no. 22, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.92.220418\">10.1103/physrevb.92.220418</a>.","ama":"Müllegger S, Rauls E, Gerstmann U, et al. 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J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G., Pfnür, H., Tegenkamp, C., Sutter, P., Schmidt, W. G., &#38; Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. <i>Physical Review B</i>, <i>91</i>(19). <a href=\"https://doi.org/10.1103/physrevb.91.195441\">https://doi.org/10.1103/physrevb.91.195441</a>","chicago":"Klein, C., N. J. Vollmers, Uwe Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” <i>Physical Review B</i> 91, no. 19 (2015). <a href=\"https://doi.org/10.1103/physrevb.91.195441\">https://doi.org/10.1103/physrevb.91.195441</a>.","ieee":"C. Klein <i>et al.</i>, “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” <i>Physical Review B</i>, vol. 91, no. 19, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.91.195441\">10.1103/physrevb.91.195441</a>.","ama":"Klein C, Vollmers NJ, Gerstmann U, et al. 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