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E., et al. “High Efficiency Raman Memory by Suppressing Radiation Trapping.” <i>New Journal of Physics</i>, vol. 19, no. 6, 063034, IOP Publishing, 2017, doi:<a href=\"https://doi.org/10.1088/1367-2630/aa7534\">10.1088/1367-2630/aa7534</a>.","ama":"Thomas SE, Munns JHD, Kaczmarek KT, et al. High efficiency Raman memory by suppressing radiation trapping. <i>New Journal of Physics</i>. 2017;19(6). doi:<a href=\"https://doi.org/10.1088/1367-2630/aa7534\">10.1088/1367-2630/aa7534</a>","bibtex":"@article{Thomas_Munns_Kaczmarek_Qiu_Brecht_Feizpour_Ledingham_Walmsley_Nunn_Saunders_2017, title={High efficiency Raman memory by suppressing radiation trapping}, volume={19}, DOI={<a href=\"https://doi.org/10.1088/1367-2630/aa7534\">10.1088/1367-2630/aa7534</a>}, number={6063034}, journal={New Journal of Physics}, publisher={IOP Publishing}, author={Thomas, S E and Munns, J H D and Kaczmarek, K T and Qiu, C and Brecht, Benjamin and Feizpour, A and Ledingham, P M and Walmsley, I A and Nunn, J and Saunders, D J}, year={2017} }","apa":"Thomas, S. E., Munns, J. H. D., Kaczmarek, K. T., Qiu, C., Brecht, B., Feizpour, A., Ledingham, P. M., Walmsley, I. A., Nunn, J., &#38; Saunders, D. J. (2017). High efficiency Raman memory by suppressing radiation trapping. <i>New Journal of Physics</i>, <i>19</i>(6), Article 063034. <a href=\"https://doi.org/10.1088/1367-2630/aa7534\">https://doi.org/10.1088/1367-2630/aa7534</a>","ieee":"S. E. Thomas <i>et al.</i>, “High efficiency Raman memory by suppressing radiation trapping,” <i>New Journal of Physics</i>, vol. 19, no. 6, Art. no. 063034, 2017, doi: <a href=\"https://doi.org/10.1088/1367-2630/aa7534\">10.1088/1367-2630/aa7534</a>.","chicago":"Thomas, S E, J H D Munns, K T Kaczmarek, C Qiu, Benjamin Brecht, A Feizpour, P M Ledingham, I A Walmsley, J Nunn, and D J Saunders. “High Efficiency Raman Memory by Suppressing Radiation Trapping.” <i>New Journal of Physics</i> 19, no. 6 (2017). <a href=\"https://doi.org/10.1088/1367-2630/aa7534\">https://doi.org/10.1088/1367-2630/aa7534</a>.","short":"S.E. Thomas, J.H.D. Munns, K.T. Kaczmarek, C. Qiu, B. Brecht, A. Feizpour, P.M. Ledingham, I.A. Walmsley, J. Nunn, D.J. Saunders, New Journal of Physics 19 (2017)."},"status":"public","volume":19,"user_id":"27150","_id":"63737","publisher":"IOP Publishing"},{"status":"public","has_accepted_license":"1","publisher":"Hindawi","_id":"10023","ddc":["530"],"user_id":"16199","volume":2017,"file_date_updated":"2020-08-30T14:37:31Z","isi":"1","citation":{"short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).","chicago":"Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i> 2017 (2017). <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>.","ieee":"F. Schmidt <i>et al.</i>, “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” <i>Advances in Materials Science and Engineering</i>, vol. 2017, Art. no. 3981317, 2017, doi: <a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>, <i>2017</i>, Article 3981317. <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>","bibtex":"@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title={Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}, volume={2017}, DOI={<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>}, number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi}, author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }","ama":"Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>. 2017;2017. doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>","mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i>, vol. 2017, 3981317, Hindawi, 2017, doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>."},"quality_controlled":"1","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 B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"external_id":{"isi":["000394873300001"]},"oa":"1","year":"2017","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","publication_identifier":{"eissn":["1687-8442"],"issn":["1687-8434"]},"author":[{"first_name":"Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","id":"35251"},{"last_name":"Landmann","first_name":"Marc","full_name":"Landmann, Marc"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"first_name":"Nicola","last_name":"Argiolas","full_name":"Argiolas, Nicola"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X"}],"date_updated":"2025-12-05T09:58:11Z","publication_status":"published","intvolume":"      2017","article_type":"original","article_number":"3981317","language":[{"iso":"eng"}],"doi":"10.1155/2017/3981317","publication":"Advances in Materials Science and Engineering","abstract":[{"text":"We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.","lang":"eng"}],"file":[{"date_updated":"2020-08-30T14:37:31Z","relation":"main_file","access_level":"open_access","file_size":985948,"file_name":"3981317.pdf","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","content_type":"application/pdf","file_id":"18538","creator":"schindlm","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2020-08-28T09:27:19Z"}],"date_created":"2019-05-29T07:48:32Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}]},{"language":[{"iso":"eng"}],"article_number":"31056","doi":"10.1364/oe.25.031056","publication_identifier":{"issn":["1094-4087"]},"author":[{"last_name":"Lewandowski","first_name":"Przemyslaw","full_name":"Lewandowski, Przemyslaw"},{"last_name":"Luk","first_name":"Samuel M. H.","full_name":"Luk, Samuel M. H."},{"first_name":"Chris K. P.","last_name":"Chan","full_name":"Chan, Chris K. P."},{"full_name":"Leung, P. T.","first_name":"P. T.","last_name":"Leung"},{"full_name":"Kwong, N. H.","first_name":"N. H.","last_name":"Kwong"},{"full_name":"Binder, Rolf","last_name":"Binder","first_name":"Rolf"},{"id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951"}],"title":"Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid","year":"2017","intvolume":"        25","date_updated":"2025-12-05T10:03:13Z","publication_status":"published","date_created":"2019-09-19T13:58:49Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","publication":"Optics Express","issue":"25","_id":"13353","volume":25,"user_id":"16199","status":"public","citation":{"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>.","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>","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).","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>.","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>.","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} }","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>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Physical Review Letters","issue":"11","citation":{"chicago":"Luk, S. M. H., N. H. Kwong, P. Lewandowski, Stefan Schumacher, and R. Binder. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” <i>Physical Review Letters</i> 119, no. 11 (2017). <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">https://doi.org/10.1103/physrevlett.119.113903</a>.","short":"S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).","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. Binder, “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>.","ama":"Luk SMH, Kwong NH, Lewandowski P, Schumacher S, Binder R. 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>","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} }","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>."},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-19T13:59:49Z","publication_status":"published","date_updated":"2025-12-05T10:02:42Z","intvolume":"       119","title":"Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid","status":"public","year":"2017","publication_identifier":{"issn":["0031-9007","1079-7114"]},"author":[{"full_name":"Luk, S. M. H.","first_name":"S. M. H.","last_name":"Luk"},{"last_name":"Kwong","first_name":"N. H.","full_name":"Kwong, N. H."},{"full_name":"Lewandowski, P.","last_name":"Lewandowski","first_name":"P."},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","first_name":"Stefan","orcid":"0000-0003-4042-4951"},{"first_name":"R.","last_name":"Binder","full_name":"Binder, R."}],"user_id":"16199","doi":"10.1103/physrevlett.119.113903","volume":119,"language":[{"iso":"eng"}],"_id":"13354"},{"doi":"10.1088/1402-4896/aa58f6","user_id":"16199","_id":"13364","language":[{"iso":"eng"}],"article_number":"034006","date_updated":"2025-12-05T10:01:39Z","publication_status":"published","publication_identifier":{"issn":["0031-8949","1402-4896"]},"author":[{"full_name":"Kwong, N H","first_name":"N H","last_name":"Kwong"},{"last_name":"Tsang","first_name":"C Y","full_name":"Tsang, C Y"},{"first_name":"Samuel M H","last_name":"Luk","full_name":"Luk, Samuel M H"},{"last_name":"Tse","first_name":"Y C","full_name":"Tse, 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"},{"first_name":"P T","last_name":"Leung","full_name":"Leung, P T"},{"id":"27271","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan","full_name":"Schumacher, Stefan"},{"full_name":"Binder, R","first_name":"R","last_name":"Binder"}],"status":"public","title":"Optical switching of polariton density patterns in a semiconductor microcavity","year":"2017","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-19T14:29:54Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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).","ama":"Kwong NH, Tsang CY, Luk SMH, et al. Optical switching of polariton density patterns in a semiconductor microcavity. <i>Physica Scripta</i>. Published online 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>.","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. H., et al. “Optical Switching of Polariton Density Patterns in a Semiconductor Microcavity.” <i>Physica Scripta</i>, 034006, 2017, doi:<a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>.","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>","ieee":"N. H. 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>."},"publication":"Physica Scripta"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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>","ieee":"C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. W. Samuel, and S. 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>.","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.","chicago":"Wiebeler, Christian, Felix Plasser, Gordon J. Hedley, Arvydas Ruseckas, Ifor D. W. Samuel, and Stefan Schumacher. “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad.” <i>The Journal of Physical Chemistry Letters</i>, 2017, 1086–92. <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">https://doi.org/10.1021/acs.jpclett.7b00089</a>.","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>.","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>","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} }"},"publication":"The Journal of Physical Chemistry Letters","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-19T14:21:34Z","date_updated":"2025-12-05T10:02:19Z","publication_status":"published","author":[{"full_name":"Wiebeler, Christian","first_name":"Christian","last_name":"Wiebeler"},{"full_name":"Plasser, Felix","last_name":"Plasser","first_name":"Felix"},{"full_name":"Hedley, Gordon J.","last_name":"Hedley","first_name":"Gordon J."},{"last_name":"Ruseckas","first_name":"Arvydas","full_name":"Ruseckas, Arvydas"},{"full_name":"Samuel, Ifor D. W.","last_name":"Samuel","first_name":"Ifor D. W."},{"id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951"}],"publication_identifier":{"issn":["1948-7185"]},"status":"public","title":"Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad","year":"2017","doi":"10.1021/acs.jpclett.7b00089","user_id":"16199","_id":"13360","language":[{"iso":"eng"}],"page":"1086-1092"},{"title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","year":"2017","publication_identifier":{"issn":["2475-9953"]},"author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno","last_name":"Schindlmayr","id":"458"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}],"publication_status":"published","date_updated":"2025-12-05T10:07:07Z","article_type":"original","intvolume":"         1","article_number":"034401","language":[{"iso":"eng"}],"doi":"10.1103/PhysRevMaterials.1.034401","issue":"3","publication":"Physical Review Materials","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."}],"related_material":{"record":[{"id":"13410","relation":"other","status":"public"}]},"file":[{"title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","file_id":"18467","content_type":"application/pdf","relation":"main_file","date_updated":"2020-08-30T14:36:11Z","file_name":"PhysRevMaterials.1.034401.pdf","file_size":708075,"access_level":"open_access","description":"© 2017 American Physical Society","date_created":"2020-08-27T19:39:54Z","creator":"schindlm"}],"date_created":"2019-05-29T07:42:33Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"status":"public","has_accepted_license":"1","_id":"10021","publisher":"American Physical Society","user_id":"16199","ddc":["530"],"volume":1,"file_date_updated":"2020-08-30T14:36:11Z","citation":{"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>","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>.","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>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","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>.","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>","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} }"},"isi":"1","quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"68","name":"TRR 142 - Subproject B3"}],"external_id":{"isi":["000416562300001"]},"oa":"1"},{"citation":{"chicago":"Aldahhak, Hazem, M. 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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>.","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>","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} }","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>","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>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","page":"2192-2200","funded_apc":"1","_id":"13424","user_id":"16199","volume":121,"publication":"The Journal of Physical Chemistry C","date_created":"2019-09-20T12:14:02Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"title":"X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization","year":"2017","author":[{"id":"26687","first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"full_name":"Paszkiewicz, M.","last_name":"Paszkiewicz","first_name":"M."},{"last_name":"Allegretti","first_name":"F.","full_name":"Allegretti, F."},{"first_name":"D. A.","last_name":"Duncan","full_name":"Duncan, D. A."},{"first_name":"S.","last_name":"Tebi","full_name":"Tebi, S."},{"full_name":"Deimel, P. S.","last_name":"Deimel","first_name":"P. S."},{"full_name":"Casado Aguilar, P.","first_name":"P.","last_name":"Casado Aguilar"},{"full_name":"Zhang, Y.-Q.","last_name":"Zhang","first_name":"Y.-Q."},{"last_name":"Papageorgiou","first_name":"A. C.","full_name":"Papageorgiou, A. C."},{"first_name":"R.","last_name":"Koch","full_name":"Koch, R."},{"full_name":"Barth, J. V.","first_name":"J. V.","last_name":"Barth"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","id":"468"},{"first_name":"S.","last_name":"Müllegger","full_name":"Müllegger, S."},{"first_name":"W.","last_name":"Schöfberger","full_name":"Schöfberger, W."},{"first_name":"F.","last_name":"Klappenberger","full_name":"Klappenberger, F."},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","id":"171"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","date_updated":"2025-12-05T10:09:30Z","intvolume":"       121","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcc.6b09935"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"ACS Nano","citation":{"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} }","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>","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>.","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>.","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.","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>.","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>"},"type":"journal_article","department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T12:12:27Z","publication_status":"published","date_updated":"2025-12-05T10:10:16Z","year":"2017","status":"public","title":"On-Surface Site-Selective Cyclization of Corrole Radicals","author":[{"last_name":"Tebi","first_name":"Stefano","full_name":"Tebi, Stefano"},{"first_name":"Mateusz","last_name":"Paszkiewicz","full_name":"Paszkiewicz, Mateusz"},{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"full_name":"Allegretti, Francesco","first_name":"Francesco","last_name":"Allegretti"},{"first_name":"Sabrina","last_name":"Gonglach","full_name":"Gonglach, Sabrina"},{"first_name":"Michael","last_name":"Haas","full_name":"Haas, Michael"},{"full_name":"Waser, Mario","last_name":"Waser","first_name":"Mario"},{"first_name":"Peter S.","last_name":"Deimel","full_name":"Deimel, Peter S."},{"full_name":"Aguilar, Pablo Casado","first_name":"Pablo Casado","last_name":"Aguilar"},{"full_name":"Zhang, Yi-Qi","first_name":"Yi-Qi","last_name":"Zhang"},{"last_name":"Papageorgiou","first_name":"Anthoula C.","full_name":"Papageorgiou, Anthoula C."},{"first_name":"David A.","last_name":"Duncan","full_name":"Duncan, David A."},{"first_name":"Johannes V.","last_name":"Barth","full_name":"Barth, Johannes V."},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"},{"full_name":"Koch, Reinhold","last_name":"Koch","first_name":"Reinhold"},{"id":"171","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"first_name":"Florian","last_name":"Klappenberger","full_name":"Klappenberger, Florian"},{"full_name":"Schöfberger, Wolfgang","last_name":"Schöfberger","first_name":"Wolfgang"},{"last_name":"Müllegger","first_name":"Stefan","full_name":"Müllegger, Stefan"}],"publication_identifier":{"issn":["1936-0851","1936-086X"]},"user_id":"16199","doi":"10.1021/acsnano.7b00766","page":"3383-3391","_id":"13423","language":[{"iso":"eng"}]},{"issue":"12","publication":"Physical Review B","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T12:16:39Z","date_updated":"2025-12-05T10:08:17Z","publication_status":"published","intvolume":"        95","year":"2017","title":"Tuning the conductivity along atomic chains by selective chemisorption","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Edler, F.","last_name":"Edler","first_name":"F."},{"first_name":"I.","last_name":"Miccoli","full_name":"Miccoli, I."},{"last_name":"Stöckmann","first_name":"J. P.","full_name":"Stöckmann, J. P."},{"full_name":"Pfnür, H.","first_name":"H.","last_name":"Pfnür"},{"first_name":"Christian","orcid":"0000-0002-3224-2683","last_name":"Braun","full_name":"Braun, Christian","id":"28675"},{"id":"23261","full_name":"Neufeld, Sergej","first_name":"Sergej","last_name":"Neufeld"},{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Tegenkamp","first_name":"C.","full_name":"Tegenkamp, C."}],"doi":"10.1103/physrevb.95.125409","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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>","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>.","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>.","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).","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>.","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>"},"status":"public","user_id":"16199","volume":95,"_id":"13426","funded_apc":"1"},{"date_updated":"2025-12-05T10:07:43Z","publication_status":"published","year":"2017","status":"public","title":"Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing","publication_identifier":{"issn":["1948-7185"]},"author":[{"full_name":"Nozaki, Daijiro","last_name":"Nozaki","first_name":"Daijiro"},{"full_name":"Lücke, Andreas","first_name":"Andreas","last_name":"Lücke"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}],"doi":"10.1021/acs.jpclett.6b02989","user_id":"16199","page":"727-732","language":[{"iso":"eng"}],"_id":"13427","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"The Journal of Physical Chemistry Letters","citation":{"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} }","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>","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.","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>."},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T12:18:11Z"},{"status":"public","_id":"13425","funded_apc":"1","volume":95,"user_id":"16199","citation":{"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>.","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>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"author":[{"first_name":"M.","last_name":"Rohrmüller","full_name":"Rohrmüller, M."},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"id":"171","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"title":"Electron paramagnetic resonance calculations for hydrogenated Si surfaces","year":"2017","intvolume":"        95","publication_status":"published","date_updated":"2025-12-05T10:08:55Z","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"},{"department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-20T11:54:25Z","file":[{"relation":"main_file","date_updated":"2020-08-30T14:38:50Z","file_name":"PhysRevMaterials.1.054406.pdf","access_level":"open_access","file_size":1417182,"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"}],"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"}],"issue":"5","publication":"Physical Review Materials","doi":"10.1103/PhysRevMaterials.1.054406","language":[{"iso":"eng"}],"article_number":"054406","article_type":"original","intvolume":"         1","publication_status":"published","date_updated":"2025-12-05T10:14:23Z","publication_identifier":{"eissn":["2475-9953"]},"author":[{"last_name":"Friedrich","first_name":"Michael","full_name":"Friedrich, Michael"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","id":"468"},{"last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}],"year":"2017","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","oa":"1","external_id":{"isi":["000416586100003"]},"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"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"quality_controlled":"1","isi":"1","citation":{"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>","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>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (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>.","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} }","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>"},"file_date_updated":"2020-08-30T14:38:50Z","volume":1,"user_id":"16199","ddc":["530"],"publisher":"American Physical Society","_id":"13416","has_accepted_license":"1","status":"public"},{"title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","year":"2017","publication_identifier":{"issn":["0028-0836","1476-4687"]},"author":[{"full_name":"Frigge, T.","last_name":"Frigge","first_name":"T."},{"full_name":"Hafke, B.","last_name":"Hafke","first_name":"B."},{"full_name":"Witte, T.","last_name":"Witte","first_name":"T."},{"full_name":"Krenzer, B.","last_name":"Krenzer","first_name":"B."},{"last_name":"Streubühr","first_name":"C.","full_name":"Streubühr, C."},{"last_name":"Samad Syed","first_name":"A.","full_name":"Samad Syed, A."},{"first_name":"V.","last_name":"Mikšić Trontl","full_name":"Mikšić Trontl, V."},{"full_name":"Avigo, I.","last_name":"Avigo","first_name":"I."},{"full_name":"Zhou, P.","last_name":"Zhou","first_name":"P."},{"first_name":"M.","last_name":"Ligges","full_name":"Ligges, M."},{"full_name":"von der Linde, D.","first_name":"D.","last_name":"von der Linde"},{"full_name":"Bovensiepen, U.","last_name":"Bovensiepen","first_name":"U."},{"full_name":"Horn-von Hoegen, M.","last_name":"Horn-von Hoegen","first_name":"M."},{"last_name":"Wippermann","first_name":"S.","full_name":"Wippermann, S."},{"last_name":"Lücke","first_name":"A.","full_name":"Lücke, A."},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"id":"171","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"publication_status":"published","date_updated":"2025-12-05T10:12:52Z","intvolume":"       544","language":[{"iso":"eng"}],"doi":"10.1038/nature21432","publication":"Nature","date_created":"2019-09-20T12:01:03Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"status":"public","page":"207-211","_id":"13419","funded_apc":"1","user_id":"16199","volume":544,"citation":{"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>.","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.","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>","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} }","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>.","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>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]}]