[{"status":"public","type":"journal_article","publication":"Optics Express","article_number":"31056","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13353","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"year":"2017","citation":{"apa":"Lewandowski, P., Luk, S. M. H., Chan, C. K. P., Leung, P. T., Kwong, N. H., Binder, R., &#38; Schumacher, S. (2017). Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>, <i>25</i>(25), Article 31056. <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>","bibtex":"@article{Lewandowski_Luk_Chan_Leung_Kwong_Binder_Schumacher_2017, title={Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid}, volume={25}, DOI={<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>}, number={2531056}, journal={Optics Express}, author={Lewandowski, Przemyslaw and Luk, Samuel M. H. and Chan, Chris K. P. and Leung, P. T. and Kwong, N. H. and Binder, Rolf and Schumacher, Stefan}, year={2017} }","short":"P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).","mla":"Lewandowski, Przemyslaw, et al. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i>, vol. 25, no. 25, 31056, 2017, doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>.","chicago":"Lewandowski, Przemyslaw, Samuel M. H. Luk, Chris K. P. Chan, P. T. Leung, N. H. Kwong, Rolf Binder, and Stefan Schumacher. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i> 25, no. 25 (2017). <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>.","ieee":"P. Lewandowski <i>et al.</i>, “Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid,” <i>Optics Express</i>, vol. 25, no. 25, Art. no. 31056, 2017, doi: <a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>.","ama":"Lewandowski P, Luk SMH, Chan CKP, et al. Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>. 2017;25(25). doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>"},"intvolume":"        25","publication_status":"published","publication_identifier":{"issn":["1094-4087"]},"issue":"25","title":"Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid","doi":"10.1364/oe.25.031056","date_updated":"2025-12-05T10:03:13Z","author":[{"last_name":"Lewandowski","full_name":"Lewandowski, Przemyslaw","first_name":"Przemyslaw"},{"full_name":"Luk, Samuel M. H.","last_name":"Luk","first_name":"Samuel M. H."},{"last_name":"Chan","full_name":"Chan, Chris K. P.","first_name":"Chris K. P."},{"full_name":"Leung, P. T.","last_name":"Leung","first_name":"P. T."},{"last_name":"Kwong","full_name":"Kwong, N. H.","first_name":"N. H."},{"first_name":"Rolf","full_name":"Binder, Rolf","last_name":"Binder"},{"first_name":"Stefan","full_name":"Schumacher, Stefan","id":"27271","last_name":"Schumacher","orcid":"0000-0003-4042-4951"}],"date_created":"2019-09-19T13:58:49Z","volume":25},{"status":"public","type":"journal_article","publication":"Physical Review Letters","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13354","citation":{"bibtex":"@article{Luk_Kwong_Lewandowski_Schumacher_Binder_2017, title={Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid}, volume={119}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>}, number={11}, journal={Physical Review Letters}, author={Luk, S. M. H. and Kwong, N. H. and Lewandowski, P. and Schumacher, Stefan and Binder, R.}, year={2017} }","short":"S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).","mla":"Luk, S. M. H., et al. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” <i>Physical Review Letters</i>, vol. 119, no. 11, 2017, doi:<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>.","apa":"Luk, S. M. H., Kwong, N. H., Lewandowski, P., Schumacher, S., &#38; Binder, R. (2017). Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. <i>Physical Review Letters</i>, <i>119</i>(11). <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">https://doi.org/10.1103/physrevlett.119.113903</a>","ieee":"S. M. H. Luk, N. H. Kwong, P. Lewandowski, S. Schumacher, and R. 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Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. <i>Physical Review Letters</i>. 2017;119(11). doi:<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>"},"intvolume":"       119","year":"2017","issue":"11","publication_status":"published","publication_identifier":{"issn":["0031-9007","1079-7114"]},"doi":"10.1103/physrevlett.119.113903","title":"Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid","author":[{"last_name":"Luk","full_name":"Luk, S. M. H.","first_name":"S. M. H."},{"first_name":"N. H.","last_name":"Kwong","full_name":"Kwong, N. H."},{"last_name":"Lewandowski","full_name":"Lewandowski, P.","first_name":"P."},{"id":"27271","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan"},{"first_name":"R.","last_name":"Binder","full_name":"Binder, R."}],"date_created":"2019-09-19T13:59:49Z","volume":119,"date_updated":"2025-12-05T10:02:42Z"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"13364","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"article_number":"034006","publication":"Physica Scripta","type":"journal_article","status":"public","date_created":"2019-09-19T14:29:54Z","author":[{"first_name":"N H","full_name":"Kwong, N H","last_name":"Kwong"},{"full_name":"Tsang, C Y","last_name":"Tsang","first_name":"C Y"},{"last_name":"Luk","full_name":"Luk, Samuel M H","first_name":"Samuel M H"},{"full_name":"Tse, Y C","last_name":"Tse","first_name":"Y C"},{"full_name":"Chan, Chris K P","last_name":"Chan","first_name":"Chris K P"},{"first_name":"P","last_name":"Lewandowski","full_name":"Lewandowski, P"},{"full_name":"Leung, P T","last_name":"Leung","first_name":"P T"},{"last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271","first_name":"Stefan"},{"first_name":"R","last_name":"Binder","full_name":"Binder, R"}],"date_updated":"2025-12-05T10:01:39Z","doi":"10.1088/1402-4896/aa58f6","title":"Optical switching of polariton density patterns in a semiconductor microcavity","publication_identifier":{"issn":["0031-8949","1402-4896"]},"publication_status":"published","citation":{"apa":"Kwong, N. H., Tsang, C. Y., Luk, S. M. H., Tse, Y. C., Chan, C. K. P., Lewandowski, P., Leung, P. T., Schumacher, S., &#38; Binder, R. (2017). Optical switching of polariton density patterns in a semiconductor microcavity. <i>Physica Scripta</i>, Article 034006. <a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">https://doi.org/10.1088/1402-4896/aa58f6</a>","short":"N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski, P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).","bibtex":"@article{Kwong_Tsang_Luk_Tse_Chan_Lewandowski_Leung_Schumacher_Binder_2017, title={Optical switching of polariton density patterns in a semiconductor microcavity}, DOI={<a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>}, number={034006}, journal={Physica Scripta}, author={Kwong, N H and Tsang, C Y and Luk, Samuel M H and Tse, Y C and Chan, Chris K P and Lewandowski, P and Leung, P T and Schumacher, Stefan and Binder, R}, year={2017} }","mla":"Kwong, N. 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Kwong <i>et al.</i>, “Optical switching of polariton density patterns in a semiconductor microcavity,” <i>Physica Scripta</i>, Art. no. 034006, 2017, doi: <a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>.","chicago":"Kwong, N H, C Y Tsang, Samuel M H Luk, Y C Tse, Chris K P Chan, P Lewandowski, P T Leung, Stefan Schumacher, and R Binder. “Optical Switching of Polariton Density Patterns in a Semiconductor Microcavity.” <i>Physica Scripta</i>, 2017. <a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">https://doi.org/10.1088/1402-4896/aa58f6</a>."},"year":"2017"},{"language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13360","status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry Letters","doi":"10.1021/acs.jpclett.7b00089","title":"Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad","date_created":"2019-09-19T14:21:34Z","author":[{"first_name":"Christian","full_name":"Wiebeler, Christian","last_name":"Wiebeler"},{"first_name":"Felix","full_name":"Plasser, Felix","last_name":"Plasser"},{"full_name":"Hedley, Gordon J.","last_name":"Hedley","first_name":"Gordon J."},{"first_name":"Arvydas","last_name":"Ruseckas","full_name":"Ruseckas, Arvydas"},{"first_name":"Ifor D. 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Schumacher, “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad,” <i>The Journal of Physical Chemistry Letters</i>, pp. 1086–1092, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>.","ama":"Wiebeler C, Plasser F, Hedley GJ, Ruseckas A, Samuel IDW, Schumacher S. Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad. <i>The Journal of Physical Chemistry Letters</i>. Published online 2017:1086-1092. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>","short":"C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher, The Journal of Physical Chemistry Letters (2017) 1086–1092.","bibtex":"@article{Wiebeler_Plasser_Hedley_Ruseckas_Samuel_Schumacher_2017, title={Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>}, journal={The Journal of Physical Chemistry Letters}, author={Wiebeler, Christian and Plasser, Felix and Hedley, Gordon J. and Ruseckas, Arvydas and Samuel, Ifor D. W. and Schumacher, Stefan}, year={2017}, pages={1086–1092} }","mla":"Wiebeler, Christian, et al. “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad.” <i>The Journal of Physical Chemistry Letters</i>, 2017, pp. 1086–92, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>.","apa":"Wiebeler, C., Plasser, F., Hedley, G. J., Ruseckas, A., Samuel, I. D. W., &#38; Schumacher, S. (2017). Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad. <i>The Journal of Physical Chemistry Letters</i>, 1086–1092. <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">https://doi.org/10.1021/acs.jpclett.7b00089</a>"},"page":"1086-1092","year":"2017","publication_status":"published","publication_identifier":{"issn":["1948-7185"]}},{"doi":"10.1103/PhysRevMaterials.1.034401","date_updated":"2025-12-05T10:07:07Z","oa":"1","volume":1,"author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"}],"intvolume":"         1","citation":{"mla":"Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>}, number={3034401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(3), Article 034401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 3 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>.","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 3, Art. no. 034401, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(3). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>"},"publication_identifier":{"issn":["2475-9953"]},"has_accepted_license":"1","publication_status":"published","related_material":{"record":[{"relation":"other","id":"13410","status":"public"}]},"article_number":"034401","article_type":"original","isi":"1","file_date_updated":"2020-08-30T14:36:11Z","_id":"10021","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":"68","name":"TRR 142 - Subproject B3"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","status":"public","type":"journal_article","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","publisher":"American Physical Society","date_created":"2019-05-29T07:42:33Z","year":"2017","quality_controlled":"1","issue":"3","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000416562300001"]},"abstract":[{"lang":"eng","text":"The optical properties of pristine and titanium-doped LiNbO3 are modeled from first principles. The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity."}],"file":[{"content_type":"application/pdf","file_name":"PhysRevMaterials.1.034401.pdf","file_size":708075,"creator":"schindlm","relation":"main_file","access_level":"open_access","file_id":"18467","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","description":"© 2017 American Physical Society","date_created":"2020-08-27T19:39:54Z","date_updated":"2020-08-30T14:36:11Z"}],"publication":"Physical Review Materials"},{"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","intvolume":"       121","page":"2192-2200","citation":{"apa":"Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., Casado Aguilar, P., Zhang, Y.-Q., Papageorgiou, A. C., Koch, R., Barth, J. V., Schmidt, W. G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls, E., &#38; Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>, <i>121</i>, 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>","short":"H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.","bibtex":"@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.}, year={2017}, pages={2192–2200} }","mla":"Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i>, vol. 121, 2017, pp. 2192–200, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>.","ieee":"H. Aldahhak <i>et al.</i>, “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” <i>The Journal of Physical Chemistry C</i>, vol. 121, pp. 2192–2200, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>.","chicago":"Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i> 121 (2017): 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>.","ama":"Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>. 2017;121:2192-2200. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>"},"year":"2017","volume":121,"author":[{"first_name":"Hazem","full_name":"Aldahhak, Hazem","id":"26687","last_name":"Aldahhak"},{"full_name":"Paszkiewicz, M.","last_name":"Paszkiewicz","first_name":"M."},{"full_name":"Allegretti, F.","last_name":"Allegretti","first_name":"F."},{"first_name":"D. A.","full_name":"Duncan, D. A.","last_name":"Duncan"},{"full_name":"Tebi, S.","last_name":"Tebi","first_name":"S."},{"full_name":"Deimel, P. S.","last_name":"Deimel","first_name":"P. S."},{"last_name":"Casado Aguilar","full_name":"Casado Aguilar, P.","first_name":"P."},{"last_name":"Zhang","full_name":"Zhang, Y.-Q.","first_name":"Y.-Q."},{"first_name":"A. C.","last_name":"Papageorgiou","full_name":"Papageorgiou, A. C."},{"full_name":"Koch, R.","last_name":"Koch","first_name":"R."},{"full_name":"Barth, J. V.","last_name":"Barth","first_name":"J. V."},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"S.","full_name":"Müllegger, S.","last_name":"Müllegger"},{"full_name":"Schöfberger, W.","last_name":"Schöfberger","first_name":"W."},{"last_name":"Klappenberger","full_name":"Klappenberger, F.","first_name":"F."},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"}],"date_created":"2019-09-20T12:14:02Z","date_updated":"2025-12-05T10:09:30Z","doi":"10.1021/acs.jpcc.6b09935","title":"X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization","publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13424","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"funded_apc":"1"},{"date_created":"2019-09-20T12:12:27Z","author":[{"last_name":"Tebi","full_name":"Tebi, Stefano","first_name":"Stefano"},{"last_name":"Paszkiewicz","full_name":"Paszkiewicz, Mateusz","first_name":"Mateusz"},{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"first_name":"Francesco","full_name":"Allegretti, Francesco","last_name":"Allegretti"},{"full_name":"Gonglach, Sabrina","last_name":"Gonglach","first_name":"Sabrina"},{"first_name":"Michael","full_name":"Haas, Michael","last_name":"Haas"},{"first_name":"Mario","last_name":"Waser","full_name":"Waser, Mario"},{"first_name":"Peter S.","full_name":"Deimel, Peter S.","last_name":"Deimel"},{"first_name":"Pablo Casado","full_name":"Aguilar, Pablo Casado","last_name":"Aguilar"},{"full_name":"Zhang, Yi-Qi","last_name":"Zhang","first_name":"Yi-Qi"},{"first_name":"Anthoula C.","full_name":"Papageorgiou, Anthoula C.","last_name":"Papageorgiou"},{"first_name":"David A.","full_name":"Duncan, David A.","last_name":"Duncan"},{"first_name":"Johannes V.","last_name":"Barth","full_name":"Barth, Johannes V."},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Reinhold","full_name":"Koch, Reinhold","last_name":"Koch"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"first_name":"Florian","last_name":"Klappenberger","full_name":"Klappenberger, Florian"},{"last_name":"Schöfberger","full_name":"Schöfberger, Wolfgang","first_name":"Wolfgang"},{"first_name":"Stefan","full_name":"Müllegger, Stefan","last_name":"Müllegger"}],"date_updated":"2025-12-05T10:10:16Z","doi":"10.1021/acsnano.7b00766","title":"On-Surface Site-Selective Cyclization of Corrole Radicals","publication_status":"published","publication_identifier":{"issn":["1936-0851","1936-086X"]},"citation":{"apa":"Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., Waser, M., Deimel, P. S., Aguilar, P. C., Zhang, Y.-Q., Papageorgiou, A. C., Duncan, D. A., Barth, J. V., Schmidt, W. G., Koch, R., Gerstmann, U., Rauls, E., Klappenberger, F., Schöfberger, W., &#38; Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. <i>ACS Nano</i>, 3383–3391. <a href=\"https://doi.org/10.1021/acsnano.7b00766\">https://doi.org/10.1021/acsnano.7b00766</a>","short":"S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.","mla":"Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” <i>ACS Nano</i>, 2017, pp. 3383–91, doi:<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>.","bibtex":"@article{Tebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et al._2017, title={On-Surface Site-Selective Cyclization of Corrole Radicals}, DOI={<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>}, journal={ACS Nano}, author={Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al.}, year={2017}, pages={3383–3391} }","ieee":"S. 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>. Published online 2017:3383-3391. doi:<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>"},"page":"3383-3391","year":"2017","user_id":"16199","department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13423","language":[{"iso":"eng"}],"type":"journal_article","publication":"ACS Nano","status":"public"},{"publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"issue":"12","year":"2017","citation":{"apa":"Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., Sanna, S., Schmidt, W. G., &#38; Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125409\">https://doi.org/10.1103/physrevb.95.125409</a>","short":"F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).","mla":"Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>.","bibtex":"@article{Edler_Miccoli_Stöckmann_Pfnür_Braun_Neufeld_Sanna_Schmidt_Tegenkamp_2017, title={Tuning the conductivity along atomic chains by selective chemisorption}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>}, number={12}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and Stöckmann, J. P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2017} }","ama":"Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>","ieee":"F. Edler <i>et al.</i>, “Tuning the conductivity along atomic chains by selective chemisorption,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>.","chicago":"Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125409\">https://doi.org/10.1103/physrevb.95.125409</a>."},"intvolume":"        95","date_updated":"2025-12-05T10:08:17Z","date_created":"2019-09-20T12:16:39Z","author":[{"first_name":"F.","last_name":"Edler","full_name":"Edler, F."},{"first_name":"I.","last_name":"Miccoli","full_name":"Miccoli, I."},{"first_name":"J. P.","last_name":"Stöckmann","full_name":"Stöckmann, J. P."},{"full_name":"Pfnür, H.","last_name":"Pfnür","first_name":"H."},{"first_name":"Christian","id":"28675","full_name":"Braun, Christian","last_name":"Braun","orcid":"0000-0002-3224-2683"},{"first_name":"Sergej","id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld"},{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"last_name":"Tegenkamp","full_name":"Tegenkamp, C.","first_name":"C."}],"volume":95,"title":"Tuning the conductivity along atomic chains by selective chemisorption","doi":"10.1103/physrevb.95.125409","type":"journal_article","publication":"Physical Review B","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13426","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"funded_apc":"1","language":[{"iso":"eng"}]},{"year":"2017","citation":{"ama":"Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry Letters</i>. Published online 2017:727-732. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>","chicago":"Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” <i>The Journal of Physical Chemistry Letters</i>, 2017, 727–32. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">https://doi.org/10.1021/acs.jpclett.6b02989</a>.","ieee":"D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing,” <i>The Journal of Physical Chemistry Letters</i>, pp. 727–732, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>.","apa":"Nozaki, D., Lücke, A., &#38; Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry Letters</i>, 727–732. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">https://doi.org/10.1021/acs.jpclett.6b02989</a>","short":"D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.","mla":"Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” <i>The Journal of Physical Chemistry Letters</i>, 2017, pp. 727–32, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>.","bibtex":"@article{Nozaki_Lücke_Schmidt_2017, title={Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>}, journal={The Journal of Physical Chemistry Letters}, author={Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero}, year={2017}, pages={727–732} }"},"page":"727-732","publication_status":"published","publication_identifier":{"issn":["1948-7185"]},"title":"Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing","doi":"10.1021/acs.jpclett.6b02989","date_updated":"2025-12-05T10:07:43Z","date_created":"2019-09-20T12:18:11Z","author":[{"first_name":"Daijiro","last_name":"Nozaki","full_name":"Nozaki, Daijiro"},{"full_name":"Lücke, Andreas","last_name":"Lücke","first_name":"Andreas"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry Letters","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13427","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"date_created":"2019-09-20T12:15:36Z","author":[{"last_name":"Rohrmüller","full_name":"Rohrmüller, M.","first_name":"M."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"volume":95,"date_updated":"2025-12-05T10:08:55Z","doi":"10.1103/physrevb.95.125310","title":"Electron paramagnetic resonance calculations for hydrogenated Si surfaces","issue":"12","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"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>","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>.","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>.","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>","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>.","short":"M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).","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} }"},"intvolume":"        95","year":"2017","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13425","language":[{"iso":"eng"}],"funded_apc":"1","type":"journal_article","publication":"Physical Review B","status":"public"},{"status":"public","type":"journal_article","article_type":"original","article_number":"054406","isi":"1","file_date_updated":"2020-08-30T14:38:50Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"_id":"13416","user_id":"16199","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"citation":{"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>","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>.","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>.","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>","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} }","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>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017)."},"intvolume":"         1","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2475-9953"]},"doi":"10.1103/PhysRevMaterials.1.054406","date_updated":"2025-12-05T10:14:23Z","oa":"1","author":[{"last_name":"Friedrich","full_name":"Friedrich, Michael","first_name":"Michael"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458","full_name":"Schindlmayr, Arno"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"}],"volume":1,"abstract":[{"lang":"eng","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."}],"file":[{"date_updated":"2020-08-30T14:38:50Z","date_created":"2020-08-27T19:43:49Z","creator":"schindlm","description":"© 2017 American Physical Society","file_size":1417182,"title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","access_level":"open_access","file_name":"PhysRevMaterials.1.054406.pdf","file_id":"18468","content_type":"application/pdf","relation":"main_file"}],"publication":"Physical Review Materials","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000416586100003"]},"year":"2017","quality_controlled":"1","issue":"5","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","publisher":"American Physical Society","date_created":"2019-09-20T11:54:25Z"},{"title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","doi":"10.1038/nature21432","date_updated":"2025-12-05T10:12:52Z","date_created":"2019-09-20T12:01:03Z","author":[{"first_name":"T.","last_name":"Frigge","full_name":"Frigge, T."},{"first_name":"B.","last_name":"Hafke","full_name":"Hafke, B."},{"first_name":"T.","full_name":"Witte, T.","last_name":"Witte"},{"full_name":"Krenzer, B.","last_name":"Krenzer","first_name":"B."},{"first_name":"C.","full_name":"Streubühr, C.","last_name":"Streubühr"},{"first_name":"A.","last_name":"Samad Syed","full_name":"Samad Syed, A."},{"first_name":"V.","last_name":"Mikšić Trontl","full_name":"Mikšić Trontl, V."},{"first_name":"I.","last_name":"Avigo","full_name":"Avigo, I."},{"first_name":"P.","last_name":"Zhou","full_name":"Zhou, P."},{"full_name":"Ligges, M.","last_name":"Ligges","first_name":"M."},{"first_name":"D.","full_name":"von der Linde, D.","last_name":"von der Linde"},{"last_name":"Bovensiepen","full_name":"Bovensiepen, U.","first_name":"U."},{"first_name":"M.","last_name":"Horn-von Hoegen","full_name":"Horn-von Hoegen, M."},{"first_name":"S.","last_name":"Wippermann","full_name":"Wippermann, S."},{"first_name":"A.","full_name":"Lücke, A.","last_name":"Lücke"},{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"volume":544,"year":"2017","citation":{"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.","bibtex":"@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et al._2017, title={Optically excited structural transition in atomic wires on surfaces at the quantum limit}, volume={544}, DOI={<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>}, journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }","mla":"Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i>, vol. 544, 2017, pp. 207–11, doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","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>","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>","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>.","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>."},"intvolume":"       544","page":"207-211","publication_status":"published","publication_identifier":{"issn":["0028-0836","1476-4687"]},"funded_apc":"1","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13419","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"status":"public","type":"journal_article","publication":"Nature"},{"volume":95,"author":[{"first_name":"M.","last_name":"Landmann","full_name":"Landmann, M."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"date_created":"2019-09-20T12:04:03Z","date_updated":"2025-12-05T10:11:42Z","doi":"10.1103/physrevb.95.155310","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","issue":"15","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","intvolume":"        95","citation":{"short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).","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} }","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>.","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>","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>.","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>.","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>"},"year":"2017","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"user_id":"16199","_id":"13421","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 B1","_id":"66"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"funded_apc":"1","language":[{"iso":"eng"}],"publication":"Physical Review B","type":"journal_article","status":"public"},{"status":"public","publication":"Physical Review Materials","type":"journal_article","funded_apc":"1","language":[{"iso":"eng"}],"_id":"13415","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","year":"2017","intvolume":"         1","citation":{"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>.","short":"C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).","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} }","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>","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>","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>.","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>."},"publication_identifier":{"issn":["2475-9953"]},"publication_status":"published","issue":"5","title":"Si(775)-Au atomic chains: Geometry, optical properties, and spin order","doi":"10.1103/physrevmaterials.1.055002","date_updated":"2025-12-05T10:14:46Z","volume":1,"author":[{"orcid":"0000-0002-3224-2683","last_name":"Braun","full_name":"Braun, Christian","id":"28675","first_name":"Christian"},{"full_name":"Hogan, Conor","last_name":"Hogan","first_name":"Conor"},{"first_name":"Sandhya","last_name":"Chandola","full_name":"Chandola, Sandhya"},{"full_name":"Esser, Norbert","last_name":"Esser","first_name":"Norbert"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"date_created":"2019-09-20T11:48:15Z"},{"status":"public","publication":"Journal of Computational Chemistry","type":"journal_article","funded_apc":"1","language":[{"iso":"eng"}],"_id":"13422","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"305"},{"_id":"2"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","year":"2017","page":"1752-1761","citation":{"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>","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>.","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>.","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. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.","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>"},"publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","title":"[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus","doi":"10.1002/jcc.24798","date_updated":"2025-12-05T10:11:02Z","author":[{"full_name":"Witte, Matthias","last_name":"Witte","first_name":"Matthias"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"full_name":"Henkel, Gerald","last_name":"Henkel","first_name":"Gerald"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"Sonja","full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis"}],"date_created":"2019-09-20T12:05:10Z"},{"author":[{"full_name":"Lücke, Andreas","last_name":"Lücke","first_name":"Andreas"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"date_created":"2019-09-20T11:56:58Z","date_updated":"2025-12-05T10:13:50Z","doi":"10.1002/jcc.24878","title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition","publication_status":"published","publication_identifier":{"issn":["0192-8651"]},"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>.","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>.","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>","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.","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} }","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>"},"page":"2276-2282","year":"2017","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"304"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13417","funded_apc":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"Journal of Computational Chemistry","status":"public"},{"publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"issue":"23","year":"2017","citation":{"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>.","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>","short":"A. Riefer, W.G. Schmidt, Physical Review B 96 (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>.","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} }","apa":"Riefer, A., &#38; Schmidt, W. G. (2017). 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