[{"status":"public","funded_apc":"1","_id":"13425","volume":95,"user_id":"16199","citation":{"ama":"Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>","bibtex":"@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>}, number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2017} }","mla":"Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>.","chicago":"Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>.","short":"M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).","apa":"Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>","ieee":"M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Rohrmüller, M.","last_name":"Rohrmüller","first_name":"M."},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X"}],"title":"Electron paramagnetic resonance calculations for hydrogenated Si surfaces","year":"2017","intvolume":"        95","date_updated":"2025-12-05T10:08:55Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.95.125310","publication":"Physical Review B","issue":"12","date_created":"2019-09-20T12:15:36Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"type":"journal_article"},{"quality_controlled":"1","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"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"file_date_updated":"2020-08-30T14:38:50Z","isi":"1","citation":{"mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>}, number={5054406}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(5), Article 054406. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, Art. no. 054406, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>."},"oa":"1","external_id":{"isi":["000416586100003"]},"has_accepted_license":"1","status":"public","ddc":["530"],"user_id":"16199","volume":1,"publisher":"American Physical Society","_id":"13416","abstract":[{"text":"The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples.","lang":"eng"}],"publication":"Physical Review Materials","issue":"5","type":"journal_article","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"file":[{"relation":"main_file","date_updated":"2020-08-30T14:38:50Z","file_name":"PhysRevMaterials.1.054406.pdf","file_size":1417182,"access_level":"open_access","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","file_id":"18468","content_type":"application/pdf","creator":"schindlm","description":"© 2017 American Physical Society","date_created":"2020-08-27T19:43:49Z"}],"date_created":"2019-09-20T11:54:25Z","date_updated":"2025-12-05T10:14:23Z","publication_status":"published","intvolume":"         1","article_type":"original","year":"2017","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","id":"458"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"publication_identifier":{"eissn":["2475-9953"]},"doi":"10.1103/PhysRevMaterials.1.054406","article_number":"054406","language":[{"iso":"eng"}]},{"doi":"10.1038/nature21432","language":[{"iso":"eng"}],"intvolume":"       544","publication_status":"published","date_updated":"2025-12-05T10:12:52Z","publication_identifier":{"issn":["0028-0836","1476-4687"]},"author":[{"first_name":"T.","last_name":"Frigge","full_name":"Frigge, T."},{"full_name":"Hafke, B.","last_name":"Hafke","first_name":"B."},{"first_name":"T.","last_name":"Witte","full_name":"Witte, T."},{"full_name":"Krenzer, B.","last_name":"Krenzer","first_name":"B."},{"full_name":"Streubühr, C.","last_name":"Streubühr","first_name":"C."},{"full_name":"Samad Syed, A.","first_name":"A.","last_name":"Samad Syed"},{"full_name":"Mikšić Trontl, V.","last_name":"Mikšić Trontl","first_name":"V."},{"first_name":"I.","last_name":"Avigo","full_name":"Avigo, I."},{"last_name":"Zhou","first_name":"P.","full_name":"Zhou, P."},{"full_name":"Ligges, M.","last_name":"Ligges","first_name":"M."},{"full_name":"von der Linde, D.","last_name":"von der Linde","first_name":"D."},{"full_name":"Bovensiepen, U.","last_name":"Bovensiepen","first_name":"U."},{"first_name":"M.","last_name":"Horn-von Hoegen","full_name":"Horn-von Hoegen, M."},{"full_name":"Wippermann, S.","last_name":"Wippermann","first_name":"S."},{"last_name":"Lücke","first_name":"A.","full_name":"Lücke, A."},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","year":"2017","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-20T12:01:03Z","publication":"Nature","volume":544,"user_id":"16199","_id":"13419","funded_apc":"1","page":"207-211","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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} }","chicago":"Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i> 544 (2017): 207–11. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>.","ama":"Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>. 2017;544:207-211. doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>","short":"T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.","ieee":"T. Frigge <i>et al.</i>, “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211, 2017, doi: <a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","apa":"Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen, U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U., &#38; Schmidt, W. G. (2017). 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>","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>."}},{"doi":"10.1103/physrevb.95.155310","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:11:42Z","publication_status":"published","intvolume":"        95","title":"Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites","year":"2017","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"first_name":"M.","last_name":"Landmann","full_name":"Landmann, M."},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"date_created":"2019-09-20T12:04:03Z","issue":"15","publication":"Physical Review B","user_id":"16199","volume":95,"funded_apc":"1","_id":"13421","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B1","_id":"66"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"citation":{"short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).","chicago":"Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i> 95, no. 15 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>.","ieee":"M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>.","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>, <i>95</i>(15). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>","bibtex":"@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>}, number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}, year={2017} }","ama":"Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. 2017;95(15). doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>","mla":"Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>."}},{"title":"Si(775)-Au atomic chains: Geometry, optical properties, and spin order","year":"2017","author":[{"last_name":"Braun","first_name":"Christian","orcid":"0000-0002-3224-2683","full_name":"Braun, Christian","id":"28675"},{"last_name":"Hogan","first_name":"Conor","full_name":"Hogan, Conor"},{"first_name":"Sandhya","last_name":"Chandola","full_name":"Chandola, Sandhya"},{"last_name":"Esser","first_name":"Norbert","full_name":"Esser, Norbert"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["2475-9953"]},"publication_status":"published","date_updated":"2025-12-05T10:14:46Z","intvolume":"         1","language":[{"iso":"eng"}],"doi":"10.1103/physrevmaterials.1.055002","issue":"5","publication":"Physical Review Materials","date_created":"2019-09-20T11:48:15Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"status":"public","_id":"13415","funded_apc":"1","user_id":"16199","volume":1,"citation":{"short":"C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).","chicago":"Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">https://doi.org/10.1103/physrevmaterials.1.055002</a>.","apa":"Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., &#38; Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. <i>Physical Review Materials</i>, <i>1</i>(5). <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">https://doi.org/10.1103/physrevmaterials.1.055002</a>","ieee":"C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi: <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>.","ama":"Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>","bibtex":"@article{Braun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title={Si(775)-Au atomic chains: Geometry, optical properties, and spin order}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>}, number={5}, journal={Physical Review Materials}, author={Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }","mla":"Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi:<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"publication":"Journal of Computational Chemistry","citation":{"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} }","ama":"Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. <i>Journal of Computational Chemistry</i>. Published online 2017:1752-1761. doi:<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>","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. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.","chicago":"Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>, 2017, 1752–61. <a href=\"https://doi.org/10.1002/jcc.24798\">https://doi.org/10.1002/jcc.24798</a>.","ieee":"M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” <i>Journal of Computational Chemistry</i>, pp. 1752–1761, 2017, doi: <a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>.","apa":"Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &#38; Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. <i>Journal of Computational Chemistry</i>, 1752–1761. <a href=\"https://doi.org/10.1002/jcc.24798\">https://doi.org/10.1002/jcc.24798</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2019-09-20T12:05:10Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"305"},{"_id":"2"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"year":"2017","title":"[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus","status":"public","publication_identifier":{"issn":["0192-8651"]},"author":[{"full_name":"Witte, Matthias","last_name":"Witte","first_name":"Matthias"},{"first_name":"Martin","last_name":"Rohrmüller","full_name":"Rohrmüller, Martin"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","id":"171"},{"first_name":"Gerald","last_name":"Henkel","full_name":"Henkel, Gerald"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"}],"date_updated":"2025-12-05T10:11:02Z","publication_status":"published","page":"1752-1761","_id":"13422","language":[{"iso":"eng"}],"funded_apc":"1","doi":"10.1002/jcc.24798","user_id":"16199"},{"date_created":"2019-09-20T11:56:58Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"304"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","citation":{"ieee":"A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” <i>Journal of Computational Chemistry</i>, pp. 2276–2282, 2017, doi: <a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>.","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>, 2276–2282. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.","chicago":"Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, 2017, 2276–82. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>.","mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, 2017, pp. 2276–82, doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>.","bibtex":"@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}, DOI={<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }","ama":"Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>. Published online 2017:2276-2282. doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>"},"publication":"Journal of Computational Chemistry","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13417","language":[{"iso":"eng"}],"funded_apc":"1","page":"2276-2282","doi":"10.1002/jcc.24878","user_id":"16199","publication_identifier":{"issn":["0192-8651"]},"author":[{"full_name":"Lücke, Andreas","first_name":"Andreas","last_name":"Lücke"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition","status":"public","year":"2017","date_updated":"2025-12-05T10:13:50Z","publication_status":"published"},{"volume":96,"user_id":"16199","_id":"13414","funded_apc":"1","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"citation":{"short":"A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).","chicago":"Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” <i>Physical Review B</i> 96, no. 23 (2017). <a href=\"https://doi.org/10.1103/physrevb.96.235206\">https://doi.org/10.1103/physrevb.96.235206</a>.","apa":"Riefer, A., &#38; Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. <i>Physical Review B</i>, <i>96</i>(23). <a href=\"https://doi.org/10.1103/physrevb.96.235206\">https://doi.org/10.1103/physrevb.96.235206</a>","ieee":"A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” <i>Physical Review B</i>, vol. 96, no. 23, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.96.235206\">10.1103/physrevb.96.235206</a>.","ama":"Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. <i>Physical Review B</i>. 2017;96(23). doi:<a href=\"https://doi.org/10.1103/physrevb.96.235206\">10.1103/physrevb.96.235206</a>","bibtex":"@article{Riefer_Schmidt_2017, title={Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides}, volume={96}, DOI={<a href=\"https://doi.org/10.1103/physrevb.96.235206\">10.1103/physrevb.96.235206</a>}, number={23}, journal={Physical Review B}, author={Riefer, A. and Schmidt, Wolf Gero}, year={2017} }","mla":"Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” <i>Physical Review B</i>, vol. 96, no. 23, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.96.235206\">10.1103/physrevb.96.235206</a>."},"doi":"10.1103/physrevb.96.235206","language":[{"iso":"eng"}],"intvolume":"        96","date_updated":"2025-12-05T10:15:21Z","publication_status":"published","author":[{"full_name":"Riefer, A.","first_name":"A.","last_name":"Riefer"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"year":"2017","title":"Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"27"},{"_id":"429"}],"type":"journal_article","date_created":"2019-09-20T11:42:24Z","publication":"Physical Review B","issue":"23"},{"user_id":"16199","volume":38,"page":"1685-1692","funded_apc":"1","_id":"13420","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"chicago":"Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” <i>Journal of Computational Chemistry</i> 38 (2017): 1685–92. <a href=\"https://doi.org/10.1002/jcc.24812\">https://doi.org/10.1002/jcc.24812</a>.","short":"D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.","ieee":"D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” <i>Journal of Computational Chemistry</i>, vol. 38, pp. 1685–1692, 2017, doi: <a href=\"https://doi.org/10.1002/jcc.24812\">10.1002/jcc.24812</a>.","apa":"Nozaki, D., &#38; Schmidt, W. G. (2017). Current density analysis of electron transport through molecular wires in open quantum systems. <i>Journal of Computational Chemistry</i>, <i>38</i>, 1685–1692. <a href=\"https://doi.org/10.1002/jcc.24812\">https://doi.org/10.1002/jcc.24812</a>","bibtex":"@article{Nozaki_Schmidt_2017, title={Current density analysis of electron transport through molecular wires in open quantum systems}, volume={38}, DOI={<a href=\"https://doi.org/10.1002/jcc.24812\">10.1002/jcc.24812</a>}, journal={Journal of Computational Chemistry}, author={Nozaki, Daijiro and Schmidt, Wolf Gero}, year={2017}, pages={1685–1692} }","ama":"Nozaki D, Schmidt WG. Current density analysis of electron transport through molecular wires in open quantum systems. <i>Journal of Computational Chemistry</i>. 2017;38:1685-1692. doi:<a href=\"https://doi.org/10.1002/jcc.24812\">10.1002/jcc.24812</a>","mla":"Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” <i>Journal of Computational Chemistry</i>, vol. 38, 2017, pp. 1685–92, doi:<a href=\"https://doi.org/10.1002/jcc.24812\">10.1002/jcc.24812</a>."},"doi":"10.1002/jcc.24812","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:12:16Z","publication_status":"published","intvolume":"        38","title":"Current density analysis of electron transport through molecular wires in open quantum systems","year":"2017","author":[{"full_name":"Nozaki, Daijiro","last_name":"Nozaki","first_name":"Daijiro"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"}],"publication_identifier":{"issn":["0192-8651"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T12:02:27Z","publication":"Journal of Computational Chemistry"},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T11:59:09Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Journal of Physics: Condensed Matter","citation":{"bibtex":"@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic perspective}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>}, number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }","ama":"Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. <i>Journal of Physics: Condensed Matter</i>. Published online 2017. doi:<a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>","mla":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” <i>Journal of Physics: Condensed Matter</i>, 413001, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>.","chicago":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” <i>Journal of Physics: Condensed Matter</i>, 2017. <a href=\"https://doi.org/10.1088/1361-648x/aa818d\">https://doi.org/10.1088/1361-648x/aa818d</a>.","short":"S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).","ieee":"S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” <i>Journal of Physics: Condensed Matter</i>, Art. no. 413001, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>.","apa":"Sanna, S., &#38; Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. <i>Journal of Physics: Condensed Matter</i>, Article 413001. <a href=\"https://doi.org/10.1088/1361-648x/aa818d\">https://doi.org/10.1088/1361-648x/aa818d</a>"},"user_id":"16199","doi":"10.1088/1361-648x/aa818d","article_number":"413001","language":[{"iso":"eng"}],"_id":"13418","funded_apc":"1","publication_status":"published","date_updated":"2025-12-05T10:13:16Z","year":"2017","status":"public","title":"LiNbO3 surfaces from a microscopic perspective","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}]},{"publication_identifier":{"issn":["0040-4020"]},"author":[{"first_name":"Dagny D.","last_name":"Konieczna","full_name":"Konieczna, Dagny D."},{"full_name":"Biller, Harry","last_name":"Biller","first_name":"Harry"},{"last_name":"Witte","first_name":"Matthias","full_name":"Witte, Matthias"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"full_name":"Neuba, Adam","last_name":"Neuba","first_name":"Adam"},{"first_name":"René","last_name":"Wilhelm","full_name":"Wilhelm, René"}],"title":"New pyridinium based ionic dyes for the hydrogen evolution reaction","status":"public","year":"2017","publication_status":"published","date_updated":"2025-12-05T10:16:13Z","language":[{"iso":"eng"}],"_id":"13412","page":"142-149","user_id":"16199","doi":"10.1016/j.tet.2017.11.053","citation":{"ieee":"D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” <i>Tetrahedron</i>, pp. 142–149, 2017, doi: <a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">10.1016/j.tet.2017.11.053</a>.","apa":"Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., &#38; Wilhelm, R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction. <i>Tetrahedron</i>, 142–149. <a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">https://doi.org/10.1016/j.tet.2017.11.053</a>","short":"D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.","chicago":"Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” <i>Tetrahedron</i>, 2017, 142–49. <a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">https://doi.org/10.1016/j.tet.2017.11.053</a>.","mla":"Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” <i>Tetrahedron</i>, 2017, pp. 142–49, doi:<a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">10.1016/j.tet.2017.11.053</a>.","bibtex":"@article{Konieczna_Biller_Witte_Schmidt_Neuba_Wilhelm_2017, title={New pyridinium based ionic dyes for the hydrogen evolution reaction}, DOI={<a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">10.1016/j.tet.2017.11.053</a>}, journal={Tetrahedron}, author={Konieczna, Dagny D. and Biller, Harry and Witte, Matthias and Schmidt, Wolf Gero and Neuba, Adam and Wilhelm, René}, year={2017}, pages={142–149} }","ama":"Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium based ionic dyes for the hydrogen evolution reaction. <i>Tetrahedron</i>. Published online 2017:142-149. doi:<a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">10.1016/j.tet.2017.11.053</a>"},"publication":"Tetrahedron","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-09-20T11:33:20Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"312"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article"},{"doi":"10.1103/PhysRevB.95.245306","user_id":"16199","_id":"3435","language":[{"iso":"eng"}],"date_updated":"2025-12-05T14:35:08Z","publication_status":"published","article_type":"original","year":"2017","title":"Polarization-entangled twin photons from two-photon quantum-dot emission","status":"public","author":[{"last_name":"Heinze","first_name":"Dirk","full_name":"Heinze, Dirk"},{"id":"606","full_name":"Zrenner, Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944","first_name":"Artur"},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"}],"publication_identifier":{"issn":["1098-0121"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"170"},{"_id":"297"},{"_id":"429"}],"date_created":"2018-07-05T12:08:38Z","abstract":[{"text":"Semiconductor quantum dots are promising sources for polarization-entangled photons. As an alternative\r\nto the usual cascaded biexciton-exciton emission, direct two-photon emission from the biexciton can be used.\r\nWith a high-quality optical resonator tuned to half the biexciton energy, a large proportion of the photons\r\ncan be steered into the two-photon emission channel. In this case the degree of polarization entanglement is\r\ninherently insensitive to the exciton fine-structure splitting. In the present work we analyze the biexciton emission\r\nwith particular emphasis on the influence of coupling of the quantum-dot cavity system to its environment.\r\nEspecially for a high-quality cavity, the coupling to the surrounding semiconductormaterial can open up additional\r\nphonon-assisted decay channels. Our analysis demonstrates that with the cavity tuned to half the biexciton energy,\r\nthe potentially detrimental influence of the phonons on the polarization entanglement is strongly suppressed—high\r\ndegrees of entanglement can still be achieved. We further discuss spectral properties and statistics of the emitted\r\ntwin photons.","lang":"eng"}],"project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area A","_id":"54"},{"_id":"60","name":"TRR 142 - Subproject A3"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"publication":"Physical Review B","issue":"24","citation":{"ama":"Heinze D, Zrenner A, Schumacher S. Polarization-entangled twin photons from two-photon quantum-dot emission. <i>Physical Review B</i>. 2017;(24). doi:<a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>","bibtex":"@article{Heinze_Zrenner_Schumacher_2017, title={Polarization-entangled twin photons from two-photon quantum-dot emission}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>}, number={24}, journal={Physical Review B}, author={Heinze, Dirk and Zrenner, Artur and Schumacher, Stefan}, year={2017} }","mla":"Heinze, Dirk, et al. “Polarization-Entangled Twin Photons from Two-Photon Quantum-Dot Emission.” <i>Physical Review B</i>, no. 24, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>.","chicago":"Heinze, Dirk, Artur Zrenner, and Stefan Schumacher. “Polarization-Entangled Twin Photons from Two-Photon Quantum-Dot Emission.” <i>Physical Review B</i>, no. 24 (2017). <a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">https://doi.org/10.1103/PhysRevB.95.245306</a>.","short":"D. Heinze, A. Zrenner, S. Schumacher, Physical Review B (2017).","apa":"Heinze, D., Zrenner, A., &#38; Schumacher, S. (2017). Polarization-entangled twin photons from two-photon quantum-dot emission. <i>Physical Review B</i>, <i>24</i>. <a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">https://doi.org/10.1103/PhysRevB.95.245306</a>","ieee":"D. Heinze, A. Zrenner, and S. Schumacher, “Polarization-entangled twin photons from two-photon quantum-dot emission,” <i>Physical Review B</i>, no. 24, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>."}},{"_id":"13358","language":[{"iso":"eng"}],"funded_apc":"1","page":"66-73","user_id":"16199","doi":"10.1080/15421406.2017.1284387","publication_identifier":{"issn":["1542-1406","1563-5287"]},"author":[{"full_name":"Vollbrecht, Joachim","last_name":"Vollbrecht","first_name":"Joachim"},{"last_name":"Wiebeler","first_name":"Christian","full_name":"Wiebeler, Christian"},{"id":"27271","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","first_name":"Stefan","last_name":"Schumacher"},{"full_name":"Bock, Harald","last_name":"Bock","first_name":"Harald"},{"last_name":"Kitzerow","first_name":"Heinz-Siegfried","full_name":"Kitzerow, Heinz-Siegfried","id":"254"}],"title":"Enhanced columnar mesophase range through distortions in arene cores","year":"2017","status":"public","publication_status":"published","date_updated":"2025-12-05T14:37:29Z","date_created":"2019-09-19T14:18:30Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"313"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","citation":{"mla":"Vollbrecht, Joachim, et al. “Enhanced Columnar Mesophase Range through Distortions in Arene Cores.” <i>Molecular Crystals and Liquid Crystals</i>, 2017, pp. 66–73, doi:<a href=\"https://doi.org/10.1080/15421406.2017.1284387\">10.1080/15421406.2017.1284387</a>.","bibtex":"@article{Vollbrecht_Wiebeler_Schumacher_Bock_Kitzerow_2017, title={Enhanced columnar mesophase range through distortions in arene cores}, DOI={<a href=\"https://doi.org/10.1080/15421406.2017.1284387\">10.1080/15421406.2017.1284387</a>}, journal={Molecular Crystals and Liquid Crystals}, author={Vollbrecht, Joachim and Wiebeler, Christian and Schumacher, Stefan and Bock, Harald and Kitzerow, Heinz-Siegfried}, year={2017}, pages={66–73} }","ama":"Vollbrecht J, Wiebeler C, Schumacher S, Bock H, Kitzerow H-S. Enhanced columnar mesophase range through distortions in arene cores. <i>Molecular Crystals and Liquid Crystals</i>. Published online 2017:66-73. doi:<a href=\"https://doi.org/10.1080/15421406.2017.1284387\">10.1080/15421406.2017.1284387</a>","ieee":"J. Vollbrecht, C. Wiebeler, S. Schumacher, H. Bock, and H.-S. Kitzerow, “Enhanced columnar mesophase range through distortions in arene cores,” <i>Molecular Crystals and Liquid Crystals</i>, pp. 66–73, 2017, doi: <a href=\"https://doi.org/10.1080/15421406.2017.1284387\">10.1080/15421406.2017.1284387</a>.","apa":"Vollbrecht, J., Wiebeler, C., Schumacher, S., Bock, H., &#38; Kitzerow, H.-S. (2017). 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29","publication_status":"published","date_updated":"2025-12-16T07:55:01Z","language":[{"iso":"eng"}],"article_number":"465901","doi":"10.1088/1361-648x/aa8f79","issue":"46","publication":"Journal of Physics: Condensed Matter","date_created":"2019-10-11T10:45:17Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article"},{"date_created":"2019-02-04T13:46:58Z","file":[{"creator":"schindlm","date_created":"2020-08-28T14:01:15Z","description":"© 2017 IOP Publishing Ltd","access_level":"closed","file_size":2551657,"file_name":"Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf","date_updated":"2020-08-30T14:34:08Z","relation":"main_file","content_type":"application/pdf","file_id":"18574","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations"}],"department":[{"_id":"287"},{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"429"},{"_id":"27"}],"type":"journal_article","publication":"Journal of Physics: Condensed Matter","issue":"21","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"}],"language":[{"iso":"eng"}],"article_number":"215702","pmid":"1","doi":"10.1088/1361-648x/aa6b2a","publication_identifier":{"eissn":["1361-648X"],"issn":["0953-8984"]},"author":[{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"last_name":"Weber","first_name":"Nils","full_name":"Weber, Nils"},{"full_name":"Mund, Johannes","first_name":"Johannes","last_name":"Mund"},{"full_name":"Yakovlev, Dmitri R.","first_name":"Dmitri R.","last_name":"Yakovlev"},{"full_name":"Bayer, Manfred","first_name":"Manfred","last_name":"Bayer"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"full_name":"Meier, Cedrik","last_name":"Meier","first_name":"Cedrik","orcid":"https://orcid.org/0000-0002-3787-3572","id":"20798"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"year":"2017","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","article_type":"original","intvolume":"        29","publication_status":"published","date_updated":"2025-12-16T11:07:33Z","external_id":{"pmid":["28374685"],"isi":["000400093100001"]},"citation":{"ama":"Riefer A, Weber N, Mund J, et al. 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