[{"author":[{"first_name":"Mateusz","last_name":"Paszkiewicz","full_name":"Paszkiewicz, Mateusz"},{"last_name":"Biktagirov","first_name":"Timur","full_name":"Biktagirov, Timur"},{"id":"26687","last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem"},{"first_name":"Francesco","last_name":"Allegretti","full_name":"Allegretti, Francesco"},{"last_name":"Rauls","first_name":"Eva","full_name":"Rauls, Eva"},{"full_name":"Schöfberger, Wolfgang","last_name":"Schöfberger","first_name":"Wolfgang"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"},{"last_name":"Barth","first_name":"Johannes V.","full_name":"Barth, Johannes V."},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","id":"171"},{"full_name":"Klappenberger, Florian","last_name":"Klappenberger","first_name":"Florian"}],"publication_identifier":{"issn":["1948-7185"]},"year":"2018","title":"Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis","status":"public","date_updated":"2022-01-06T06:50:24Z","publication_status":"published","_id":"10016","language":[{"iso":"eng"}],"page":"6412-6420","doi":"10.1021/acs.jpclett.8b02525","user_id":"16199","citation":{"ieee":"M. Paszkiewicz <i>et al.</i>, “Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis,” <i>The Journal of Physical Chemistry Letters</i>, pp. 6412–6420, 2018.","apa":"Paszkiewicz, M., Biktagirov, T., Aldahhak, H., Allegretti, F., Rauls, E., Schöfberger, W., … Klappenberger, F. (2018). Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis. <i>The Journal of Physical Chemistry Letters</i>, 6412–6420. <a href=\"https://doi.org/10.1021/acs.jpclett.8b02525\">https://doi.org/10.1021/acs.jpclett.8b02525</a>","short":"M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018) 6412–6420.","chicago":"Paszkiewicz, Mateusz, Timur Biktagirov, Hazem Aldahhak, Francesco Allegretti, Eva Rauls, Wolfgang Schöfberger, Wolf Gero Schmidt, Johannes V. Barth, Uwe Gerstmann, and Florian Klappenberger. “Unraveling the Oxidation and Spin State of Mn–Corrole through X-Ray Spectroscopy and Quantum Chemical Analysis.” <i>The Journal of Physical Chemistry Letters</i>, 2018, 6412–20. <a href=\"https://doi.org/10.1021/acs.jpclett.8b02525\">https://doi.org/10.1021/acs.jpclett.8b02525</a>.","mla":"Paszkiewicz, Mateusz, et al. “Unraveling the Oxidation and Spin State of Mn–Corrole through X-Ray Spectroscopy and Quantum Chemical Analysis.” <i>The Journal of Physical Chemistry Letters</i>, 2018, pp. 6412–20, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.8b02525\">10.1021/acs.jpclett.8b02525</a>.","bibtex":"@article{Paszkiewicz_Biktagirov_Aldahhak_Allegretti_Rauls_Schöfberger_Schmidt_Barth_Gerstmann_Klappenberger_2018, title={Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.8b02525\">10.1021/acs.jpclett.8b02525</a>}, journal={The Journal of Physical Chemistry Letters}, author={Paszkiewicz, Mateusz and Biktagirov, Timur and Aldahhak, Hazem and Allegretti, Francesco and Rauls, Eva and Schöfberger, Wolfgang and Schmidt, Wolf Gero and Barth, Johannes V. and Gerstmann, Uwe and Klappenberger, Florian}, year={2018}, pages={6412–6420} }","ama":"Paszkiewicz M, Biktagirov T, Aldahhak H, et al. Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis. <i>The Journal of Physical Chemistry Letters</i>. 2018:6412-6420. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.8b02525\">10.1021/acs.jpclett.8b02525</a>"},"publication":"The Journal of Physical Chemistry Letters","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"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"date_created":"2019-05-29T07:20:57Z","department":[{"_id":"15"}],"type":"journal_article"},{"date_updated":"2022-01-06T06:50:24Z","publication_status":"published","publication_identifier":{"issn":["0947-6539"]},"author":[{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem","id":"26687"},{"first_name":"M.","last_name":"Paszkiewicz","full_name":"Paszkiewicz, M."},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"full_name":"Allegretti, F.","last_name":"Allegretti","first_name":"F."},{"last_name":"Tebi","first_name":"S.","full_name":"Tebi, S."},{"first_name":"A. C.","last_name":"Papageorgiou","full_name":"Papageorgiou, A. C."},{"first_name":"Y.-Q.","last_name":"Zhang","full_name":"Zhang, Y.-Q."},{"last_name":"Zhang","first_name":"L.","full_name":"Zhang, L."},{"full_name":"Lin, T.","last_name":"Lin","first_name":"T."},{"first_name":"T.","last_name":"Paintner","full_name":"Paintner, T."},{"full_name":"Koch, R.","last_name":"Koch","first_name":"R."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"J. V.","last_name":"Barth","full_name":"Barth, J. V."},{"first_name":"W.","last_name":"Schöfberger","full_name":"Schöfberger, W."},{"first_name":"S.","last_name":"Müllegger","full_name":"Müllegger, S."},{"full_name":"Klappenberger, F.","first_name":"F.","last_name":"Klappenberger"},{"last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171"}],"status":"public","year":"2018","title":"Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)","doi":"10.1002/chem.201705921","user_id":"16199","_id":"10019","language":[{"iso":"eng"}],"page":"6787-6797","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"}],"citation":{"mla":"Aldahhak, Hazem, et al. “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).” <i>Chemistry - A European Journal</i>, 2018, pp. 6787–97, doi:<a href=\"https://doi.org/10.1002/chem.201705921\">10.1002/chem.201705921</a>.","bibtex":"@article{Aldahhak_Paszkiewicz_Rauls_Allegretti_Tebi_Papageorgiou_Zhang_Zhang_Lin_Paintner_et al._2018, title={Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)}, DOI={<a href=\"https://doi.org/10.1002/chem.201705921\">10.1002/chem.201705921</a>}, journal={Chemistry - A European Journal}, author={Aldahhak, Hazem and Paszkiewicz, M. and Rauls, E. and Allegretti, F. and Tebi, S. and Papageorgiou, A. C. and Zhang, Y.-Q. and Zhang, L. and Lin, T. and Paintner, T. and et al.}, year={2018}, pages={6787–6797} }","ama":"Aldahhak H, Paszkiewicz M, Rauls E, et al. Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111). <i>Chemistry - A European Journal</i>. 2018:6787-6797. doi:<a href=\"https://doi.org/10.1002/chem.201705921\">10.1002/chem.201705921</a>","ieee":"H. Aldahhak <i>et al.</i>, “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111),” <i>Chemistry - A European Journal</i>, pp. 6787–6797, 2018.","apa":"Aldahhak, H., Paszkiewicz, M., Rauls, E., Allegretti, F., Tebi, S., Papageorgiou, A. C., … Gerstmann, U. (2018). Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111). <i>Chemistry - A European Journal</i>, 6787–6797. <a href=\"https://doi.org/10.1002/chem.201705921\">https://doi.org/10.1002/chem.201705921</a>","short":"H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.","chicago":"Aldahhak, Hazem, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A. C. Papageorgiou, Y.-Q. Zhang, et al. “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).” <i>Chemistry - A European Journal</i>, 2018, 6787–97. <a href=\"https://doi.org/10.1002/chem.201705921\">https://doi.org/10.1002/chem.201705921</a>."},"publication":"Chemistry - A European Journal","department":[{"_id":"15"}],"type":"journal_article","date_created":"2019-05-29T07:37:30Z"},{"volume":2,"user_id":"22501","publisher":"American Physical Society (APS)","_id":"4769","status":"public","project":[{"name":"TRR 142","grant_number":"231447078","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"grant_number":"231447078","_id":"69","name":"TRR 142 - Subproject B4"},{"name":"TRR 142 - Subproject B5","_id":"70","grant_number":"231447078"}],"citation":{"mla":"Rüsing, Michael, et al. “Imaging of 180∘ Ferroelectric Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.” <i>Physical Review Materials</i>, vol. 2, no. 10, American Physical Society (APS), 2018, doi:<a href=\"https://doi.org/10.1103/physrevmaterials.2.103801\">10.1103/physrevmaterials.2.103801</a>.","bibtex":"@article{Rüsing_Neufeld_Brockmeier_Eigner_Mackwitz_Spychala_Silberhorn_Schmidt_Berth_Zrenner_et al._2018, title={Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/physrevmaterials.2.103801\">10.1103/physrevmaterials.2.103801</a>}, number={10}, journal={Physical Review Materials}, publisher={American Physical Society (APS)}, author={Rüsing, Michael and Neufeld, Sergej and Brockmeier, Julian and Eigner, Christof and Mackwitz, P. and Spychala, K. and Silberhorn, Christine and Schmidt, Wolf Gero and Berth, Gerhard and Zrenner, Artur and et al.}, year={2018} }","ama":"Rüsing M, Neufeld S, Brockmeier J, et al. Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism. <i>Physical Review Materials</i>. 2018;2(10). doi:<a href=\"https://doi.org/10.1103/physrevmaterials.2.103801\">10.1103/physrevmaterials.2.103801</a>","ieee":"M. Rüsing <i>et al.</i>, “Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism,” <i>Physical Review Materials</i>, vol. 2, no. 10, 2018, doi: <a href=\"https://doi.org/10.1103/physrevmaterials.2.103801\">10.1103/physrevmaterials.2.103801</a>.","apa":"Rüsing, M., Neufeld, S., Brockmeier, J., Eigner, C., Mackwitz, P., Spychala, K., Silberhorn, C., Schmidt, W. G., Berth, G., Zrenner, A., &#38; Sanna, S. (2018). Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism. <i>Physical Review Materials</i>, <i>2</i>(10). <a href=\"https://doi.org/10.1103/physrevmaterials.2.103801\">https://doi.org/10.1103/physrevmaterials.2.103801</a>","short":"M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials 2 (2018).","chicago":"Rüsing, Michael, Sergej Neufeld, Julian Brockmeier, Christof Eigner, P. Mackwitz, K. Spychala, Christine Silberhorn, et al. “Imaging of 180∘ Ferroelectric Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.” <i>Physical Review Materials</i> 2, no. 10 (2018). <a href=\"https://doi.org/10.1103/physrevmaterials.2.103801\">https://doi.org/10.1103/physrevmaterials.2.103801</a>."},"doi":"10.1103/physrevmaterials.2.103801","language":[{"iso":"eng"}],"article_type":"original","intvolume":"         2","publication_status":"published","date_updated":"2023-10-11T09:01:48Z","publication_identifier":{"issn":["2475-9953"]},"author":[{"first_name":"Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","full_name":"Rüsing, Michael","id":"22501"},{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261"},{"id":"44807","last_name":"Brockmeier","first_name":"Julian","full_name":"Brockmeier, Julian"},{"id":"13244","full_name":"Eigner, Christof","last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","first_name":"Christof"},{"full_name":"Mackwitz, P.","last_name":"Mackwitz","first_name":"P."},{"full_name":"Spychala, K.","first_name":"K.","last_name":"Spychala"},{"first_name":"Christine","last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"first_name":"Gerhard","last_name":"Berth","full_name":"Berth, Gerhard","id":"53"},{"id":"606","first_name":"Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","full_name":"Zrenner, Artur"},{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"}],"year":"2018","title":"Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"288"}],"type":"journal_article","date_created":"2018-10-18T08:50:47Z","abstract":[{"text":"In recent years, Raman spectroscopy has been used to visualize and analyze ferroelectric domain structures.\r\nThe technique makes use of the fact that the intensity or frequency of certain phonons is strongly influenced\r\nby the presence of domain walls. Although the method is used frequently, the underlying mechanism responsible\r\nfor the changes in the spectra is not fully understood. This inhibits deeper analysis of domain structures based\r\non this method. Two different models have been proposed. However, neither model completely explains all\r\nobservations. In this work, we have systematically investigated domain walls in different scattering geometries\r\nwith Raman spectroscopy in the common ferroelectric materials used in integrated optics, i.e., KTiOPO4,\r\nLiNbO3, and LiTaO3. Based on the two models, we can demonstrate that the observed contrast for domain\r\nwalls is in fact based on two different effects. We can identify on the one hand microscopic changes at the\r\ndomain wall, e.g., strain and electric fields, and on the other hand a macroscopic change of selection rules at the\r\ndomain wall. While the macroscopic relaxation of selection rules can be explained by the directional dispersion\r\nof the phonons in agreement with previous propositions, the microscopic changes can be explained qualitatively\r\nin terms of a simplified atomistic model.","lang":"eng"}],"issue":"10","publication":"Physical Review Materials"},{"issue":"1","publication":"Nature Communications","type":"journal_article","department":[{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"293"},{"_id":"170"}],"date_created":"2018-09-10T12:21:49Z","date_updated":"2023-04-21T11:32:18Z","publication_status":"published","intvolume":"         9","title":"Signatures of transient Wannier-Stark localization in bulk gallium arsenide","year":"2018","publication_identifier":{"issn":["2041-1723"]},"author":[{"full_name":"Schmidt, C.","last_name":"Schmidt","first_name":"C."},{"full_name":"Bühler, J.","last_name":"Bühler","first_name":"J."},{"first_name":"A.-C.","last_name":"Heinrich","full_name":"Heinrich, A.-C."},{"full_name":"Allerbeck, J.","last_name":"Allerbeck","first_name":"J."},{"full_name":"Podzimski, R.","last_name":"Podzimski","first_name":"R."},{"last_name":"Berghoff","first_name":"D.","full_name":"Berghoff, D."},{"orcid":"0000-0001-8864-2072","last_name":"Meier","first_name":"Torsten","full_name":"Meier, Torsten","id":"344"},{"last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"full_name":"Reichl, C.","first_name":"C.","last_name":"Reichl"},{"first_name":"W.","last_name":"Wegscheider","full_name":"Wegscheider, W."},{"last_name":"Brida","first_name":"D.","full_name":"Brida, D."},{"first_name":"A.","last_name":"Leitenstorfer","full_name":"Leitenstorfer, A."}],"doi":"10.1038/s41467-018-05229-x","language":[{"iso":"eng"}],"project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - Subproject A2","_id":"59"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"citation":{"apa":"Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff, D., Meier, T., Schmidt, W. G., Reichl, C., Wegscheider, W., Brida, D., &#38; Leitenstorfer, A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium arsenide. <i>Nature Communications</i>, <i>9</i>(1). <a href=\"https://doi.org/10.1038/s41467-018-05229-x\">https://doi.org/10.1038/s41467-018-05229-x</a>","ieee":"C. Schmidt <i>et al.</i>, “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,” <i>Nature Communications</i>, vol. 9, no. 1, 2018, doi: <a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>.","short":"C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications 9 (2018).","chicago":"Schmidt, C., J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” <i>Nature Communications</i> 9, no. 1 (2018). <a href=\"https://doi.org/10.1038/s41467-018-05229-x\">https://doi.org/10.1038/s41467-018-05229-x</a>.","mla":"Schmidt, C., et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” <i>Nature Communications</i>, vol. 9, no. 1, Springer Nature, 2018, doi:<a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>.","ama":"Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark localization in bulk gallium arsenide. <i>Nature Communications</i>. 2018;9(1). doi:<a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>","bibtex":"@article{Schmidt_Bühler_Heinrich_Allerbeck_Podzimski_Berghoff_Meier_Schmidt_Reichl_Wegscheider_et al._2018, title={Signatures of transient Wannier-Stark localization in bulk gallium arsenide}, volume={9}, DOI={<a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>}, number={1}, journal={Nature Communications}, publisher={Springer Nature}, author={Schmidt, C. and Bühler, J. and Heinrich, A.-C. and Allerbeck, J. and Podzimski, R. and Berghoff, D. and Meier, Torsten and Schmidt, Wolf Gero and Reichl, C. and Wegscheider, W. and et al.}, year={2018} }"},"status":"public","user_id":"16199","volume":9,"_id":"4370","publisher":"Springer Nature"},{"date_created":"2019-05-29T07:33:32Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"293"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"publication":"Nature Communications","article_number":"2890","language":[{"iso":"eng"}],"doi":"10.1038/s41467-018-05229-x","title":"Signatures of transient Wannier-Stark localization in bulk gallium arsenide","year":"2018","author":[{"first_name":"Claudia","last_name":"Schmidt","orcid":"0000-0003-3179-9997","full_name":"Schmidt, Claudia","id":"466"},{"full_name":"Bühler, J.","last_name":"Bühler","first_name":"J."},{"full_name":"Heinrich, A.-C.","last_name":"Heinrich","first_name":"A.-C."},{"full_name":"Allerbeck, J.","first_name":"J.","last_name":"Allerbeck"},{"full_name":"Podzimski, R.","first_name":"R.","last_name":"Podzimski"},{"id":"38175","last_name":"Berghoff","first_name":"Daniel","full_name":"Berghoff, Daniel"},{"full_name":"Meier, Torsten","orcid":"0000-0001-8864-2072","first_name":"Torsten","last_name":"Meier","id":"344"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"last_name":"Reichl","first_name":"C.","full_name":"Reichl, C."},{"full_name":"Wegscheider, W.","first_name":"W.","last_name":"Wegscheider"},{"full_name":"Brida, D.","first_name":"D.","last_name":"Brida"},{"full_name":"Leitenstorfer, A.","last_name":"Leitenstorfer","first_name":"A."}],"publication_identifier":{"issn":["2041-1723"]},"publication_status":"published","date_updated":"2023-04-21T11:34:48Z","intvolume":"         9","citation":{"apa":"Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff, D., Meier, T., Schmidt, W. G., Reichl, C., Wegscheider, W., Brida, D., &#38; Leitenstorfer, A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium arsenide. <i>Nature Communications</i>, <i>9</i>, Article 2890. <a href=\"https://doi.org/10.1038/s41467-018-05229-x\">https://doi.org/10.1038/s41467-018-05229-x</a>","ieee":"C. Schmidt <i>et al.</i>, “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,” <i>Nature Communications</i>, vol. 9, Art. no. 2890, 2018, doi: <a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>.","short":"C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications 9 (2018).","chicago":"Schmidt, Claudia, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, Daniel Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” <i>Nature Communications</i> 9 (2018). <a href=\"https://doi.org/10.1038/s41467-018-05229-x\">https://doi.org/10.1038/s41467-018-05229-x</a>.","mla":"Schmidt, Claudia, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” <i>Nature Communications</i>, vol. 9, 2890, 2018, doi:<a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>.","ama":"Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark localization in bulk gallium arsenide. <i>Nature Communications</i>. 2018;9. doi:<a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>","bibtex":"@article{Schmidt_Bühler_Heinrich_Allerbeck_Podzimski_Berghoff_Meier_Schmidt_Reichl_Wegscheider_et al._2018, title={Signatures of transient Wannier-Stark localization in bulk gallium arsenide}, volume={9}, DOI={<a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>}, number={2890}, journal={Nature Communications}, author={Schmidt, Claudia and Bühler, J. and Heinrich, A.-C. and Allerbeck, J. and Podzimski, R. and Berghoff, Daniel and Meier, Torsten and Schmidt, Wolf Gero and Reichl, C. and Wegscheider, W. and et al.}, year={2018} }"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"59","name":"TRR 142 - Subproject A2"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"10018","funded_apc":"1","user_id":"16199","volume":9,"status":"public"},{"date_updated":"2025-12-05T10:07:07Z","publication_status":"published","intvolume":"         2","title":"Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]","year":"2018","publication_identifier":{"eissn":["2475-9953"]},"author":[{"last_name":"Friedrich","first_name":"Michael","full_name":"Friedrich, Michael"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"doi":"10.1103/PhysRevMaterials.2.019902","article_number":"019902","language":[{"iso":"eng"}],"related_material":{"record":[{"status":"public","relation":"other","id":"10021"}]},"publication":"Physical Review Materials","issue":"1","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"file":[{"creator":"schindlm","description":"© 2018 American Physical Society","date_created":"2020-08-28T09:11:59Z","date_updated":"2020-08-30T14:34:54Z","relation":"main_file","access_level":"open_access","file_size":178961,"file_name":"PhysRevMaterials.2.019902.pdf","title":"Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. 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Materials 1, 034401 (2017)].” <i>Physical Review Materials</i> 2, no. 1 (2018). <a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">https://doi.org/10.1103/PhysRevMaterials.2.019902</a>.","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2018). Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. <i>Physical Review Materials</i>, <i>2</i>(1). <a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">https://doi.org/10.1103/PhysRevMaterials.2.019902</a>","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)],” <i>Physical Review Materials</i>, vol. 2, no. 1, 2018.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. <i>Physical Review Materials</i>. 2018;2(1). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">10.1103/PhysRevMaterials.2.019902</a>","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2018, title={Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">10.1103/PhysRevMaterials.2.019902</a>}, number={1019902}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2018} }","mla":"Friedrich, Michael, et al. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” <i>Physical Review Materials</i>, vol. 2, no. 1, 019902, American Physical Society, 2018, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">10.1103/PhysRevMaterials.2.019902</a>."},"isi":"1","oa":"1","external_id":{"isi":["000419778500006"]}},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"},{"_id":"230"},{"_id":"429"}],"date_created":"2020-05-29T09:48:41Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"}],"publication":"physica status solidi (b)","issue":"256","citation":{"chicago":"Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” <i>Physica Status Solidi (b)</i>, no. 256 (2018). <a href=\"https://doi.org/10.1002/pssb.201800314\">https://doi.org/10.1002/pssb.201800314</a>.","short":"N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018).","ama":"Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. <i>physica status solidi (b)</i>. 2018;(256). doi:<a href=\"https://doi.org/10.1002/pssb.201800314\">10.1002/pssb.201800314</a>","bibtex":"@article{Esser_Schmidt_2018, title={Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution}, DOI={<a href=\"https://doi.org/10.1002/pssb.201800314\">10.1002/pssb.201800314</a>}, number={2561800314}, journal={physica status solidi (b)}, author={Esser, Norbert and Schmidt, Wolf Gero}, year={2018} }","mla":"Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” <i>Physica Status Solidi (b)</i>, no. 256, 1800314, 2018, doi:<a href=\"https://doi.org/10.1002/pssb.201800314\">10.1002/pssb.201800314</a>.","apa":"Esser, N., &#38; Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. <i>Physica Status Solidi (b)</i>, <i>256</i>, Article 1800314. <a href=\"https://doi.org/10.1002/pssb.201800314\">https://doi.org/10.1002/pssb.201800314</a>","ieee":"N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” <i>physica status solidi (b)</i>, no. 256, Art. no. 1800314, 2018, doi: <a href=\"https://doi.org/10.1002/pssb.201800314\">10.1002/pssb.201800314</a>."},"user_id":"16199","doi":"10.1002/pssb.201800314","article_number":"1800314","_id":"17065","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-16T11:30:05Z","year":"2018","status":"public","title":"Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution","author":[{"full_name":"Esser, Norbert","last_name":"Esser","first_name":"Norbert"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"}],"publication_identifier":{"issn":["0370-1972","1521-3951"]}},{"publication":"Physical Review B","citation":{"short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).","chicago":"Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, 2017. <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/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>. <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>, 2017.","ama":"Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. 2017. doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>","bibtex":"@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>}, 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>, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"date_created":"2019-05-29T07:40:31Z","type":"journal_article","department":[{"_id":"15"}],"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","status":"public","year":"2017","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Landmann, M.","last_name":"Landmann","first_name":"M."},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"date_updated":"2022-01-06T06:50:24Z","publication_status":"published","_id":"10020","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.95.155310","user_id":"16199"},{"status":"public","has_accepted_license":"1","_id":"10023","publisher":"Hindawi","ddc":["530"],"user_id":"16199","volume":2017,"file_date_updated":"2020-08-30T14:37:31Z","citation":{"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>","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} }","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>.","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>.","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>","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>."},"isi":"1","quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"isi":["000394873300001"]},"oa":"1","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","year":"2017","author":[{"full_name":"Schmidt, Falko","first_name":"Falko","orcid":"0000-0002-5071-5528","last_name":"Schmidt","id":"35251"},{"full_name":"Landmann, Marc","last_name":"Landmann","first_name":"Marc"},{"full_name":"Rauls, Eva","first_name":"Eva","last_name":"Rauls"},{"last_name":"Argiolas","first_name":"Nicola","full_name":"Argiolas, Nicola"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"id":"458","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno"}],"publication_identifier":{"issn":["1687-8434"],"eissn":["1687-8442"]},"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":[{"lang":"eng","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."}],"file":[{"content_type":"application/pdf","file_id":"18538","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","file_size":985948,"access_level":"open_access","file_name":"3981317.pdf","date_updated":"2020-08-30T14:37:31Z","relation":"main_file","date_created":"2020-08-28T09:27:19Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","creator":"schindlm"}],"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"}]},{"_id":"10021","publisher":"American Physical Society","volume":1,"ddc":["530"],"user_id":"16199","status":"public","has_accepted_license":"1","external_id":{"isi":["000416562300001"]},"oa":"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>.","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} }","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>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “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>."},"isi":"1","file_date_updated":"2020-08-30T14:36:11Z","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":"69","name":"TRR 142 - Subproject B4"},{"name":"TRR 142 - Subproject B3","_id":"68"}],"quality_controlled":"1","language":[{"iso":"eng"}],"article_number":"034401","doi":"10.1103/PhysRevMaterials.1.034401","publication_identifier":{"issn":["2475-9953"]},"author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"orcid":"0000-0002-4855-071X","first_name":"Arno","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","id":"458"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}],"title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","year":"2017","intvolume":"         1","article_type":"original","date_updated":"2025-12-05T10:07:07Z","publication_status":"published","date_created":"2019-05-29T07:42:33Z","file":[{"creator":"schindlm","description":"© 2017 American Physical Society","date_created":"2020-08-27T19:39:54Z","relation":"main_file","date_updated":"2020-08-30T14:36:11Z","file_name":"PhysRevMaterials.1.034401.pdf","file_size":708075,"access_level":"open_access","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","file_id":"18467","content_type":"application/pdf"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","publication":"Physical Review Materials","issue":"3","related_material":{"record":[{"relation":"other","id":"13410","status":"public"}]},"abstract":[{"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.","lang":"eng"}]},{"oa":"1","external_id":{"isi":["000416586100003"]},"quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"file_date_updated":"2020-08-30T14:38:50Z","isi":"1","citation":{"mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","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>","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>","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>."},"user_id":"16199","ddc":["530"],"volume":1,"publisher":"American Physical Society","_id":"13416","has_accepted_license":"1","status":"public","type":"journal_article","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"file":[{"file_name":"PhysRevMaterials.1.054406.pdf","file_size":1417182,"access_level":"open_access","relation":"main_file","date_updated":"2020-08-30T14:38:50Z","file_id":"18468","content_type":"application/pdf","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","creator":"schindlm","date_created":"2020-08-27T19:43:49Z","description":"© 2017 American Physical Society"}],"date_created":"2019-09-20T11:54:25Z","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."}],"issue":"5","publication":"Physical Review Materials","doi":"10.1103/PhysRevMaterials.1.054406","article_number":"054406","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-05T10:14:23Z","article_type":"original","intvolume":"         1","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","year":"2017","publication_identifier":{"eissn":["2475-9953"]},"author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","id":"468"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}]},{"publication_status":"published","date_updated":"2025-12-05T10:11:42Z","intvolume":"        95","title":"Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites","year":"2017","author":[{"full_name":"Landmann, M.","first_name":"M.","last_name":"Landmann"},{"last_name":"Rauls","first_name":"E.","full_name":"Rauls, E."},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.95.155310","language":[{"iso":"eng"}],"publication":"Physical Review B","issue":"15","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"date_created":"2019-09-20T12:04:03Z","status":"public","user_id":"16199","volume":95,"_id":"13421","funded_apc":"1","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 B1","_id":"66"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"citation":{"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>","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>.","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>.","short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).","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>."}},{"publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Riefer, A.","first_name":"A.","last_name":"Riefer"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}],"year":"2017","title":"Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides","intvolume":"        96","date_updated":"2025-12-05T10:15:21Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.96.235206","publication":"Physical Review B","issue":"23","date_created":"2019-09-20T11:42:24Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"27"},{"_id":"429"}],"type":"journal_article","status":"public","funded_apc":"1","_id":"13414","volume":96,"user_id":"16199","citation":{"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} }","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>","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>.","short":"A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).","chicago":"Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” <i>Physical Review B</i> 96, no. 23 (2017). <a href=\"https://doi.org/10.1103/physrevb.96.235206\">https://doi.org/10.1103/physrevb.96.235206</a>.","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>.","apa":"Riefer, A., &#38; Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. <i>Physical Review B</i>, <i>96</i>(23). <a href=\"https://doi.org/10.1103/physrevb.96.235206\">https://doi.org/10.1103/physrevb.96.235206</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"}]},{"pmid":"1","doi":"10.1088/1361-648x/aa6b2a","article_number":"215702","language":[{"iso":"eng"}],"date_updated":"2025-12-16T11:07:33Z","publication_status":"published","intvolume":"        29","article_type":"original","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","year":"2017","author":[{"last_name":"Riefer","first_name":"Arthur","full_name":"Riefer, Arthur"},{"last_name":"Weber","first_name":"Nils","full_name":"Weber, Nils"},{"full_name":"Mund, Johannes","first_name":"Johannes","last_name":"Mund"},{"full_name":"Yakovlev, Dmitri R.","first_name":"Dmitri R.","last_name":"Yakovlev"},{"full_name":"Bayer, Manfred","first_name":"Manfred","last_name":"Bayer"},{"full_name":"Schindlmayr, Arno","first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458"},{"last_name":"Meier","orcid":"https://orcid.org/0000-0002-3787-3572","first_name":"Cedrik","full_name":"Meier, Cedrik","id":"20798"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publication_identifier":{"eissn":["1361-648X"],"issn":["0953-8984"]},"type":"journal_article","department":[{"_id":"287"},{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"429"},{"_id":"27"}],"file":[{"description":"© 2017 IOP Publishing Ltd","date_created":"2020-08-28T14:01:15Z","creator":"schindlm","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","content_type":"application/pdf","file_id":"18574","date_updated":"2020-08-30T14:34:08Z","relation":"main_file","access_level":"closed","file_size":2551657,"file_name":"Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf"}],"date_created":"2019-02-04T13:46:58Z","abstract":[{"lang":"eng","text":"The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the G0W0 (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO."}],"publication":"Journal of Physics: Condensed Matter","issue":"21","ddc":["530"],"user_id":"16199","volume":29,"_id":"7481","publisher":"IOP Publishing","has_accepted_license":"1","status":"public","external_id":{"isi":["000400093100001"],"pmid":["28374685"]},"quality_controlled":"1","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"66","name":"TRR 142 - Subproject B1"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2020-08-30T14:34:08Z","isi":"1","citation":{"bibtex":"@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017, title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations}, volume={29}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>}, number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev, Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt, Wolf Gero}, year={2017} }","ama":"Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>. 2017;29(21). doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>","mla":"Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>.","chicago":"Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i> 29, no. 21 (2017). <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>.","short":"A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).","ieee":"A. Riefer <i>et al.</i>, “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, Art. no. 215702, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>.","apa":"Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A., Meier, C., &#38; Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>, <i>29</i>(21), Article 215702. <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>"}},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"type":"journal_article","date_created":"2019-05-29T07:55:07Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","grant_number":"231447078","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","grant_number":"231447078","_id":"69"},{"name":"TRR 142 - Subproject B3","_id":"68","grant_number":"231447078"}],"abstract":[{"lang":"eng","text":"Congruent lithium niobate and lithium tantalate mixed crystals have been grown over the complete\r\ncompositional range with the Czochralski method. The structural and vibrational properties of the mixed\r\ncrystals are studied extensively by x-ray diffraction measurements, Raman spectroscopy, and density functional\r\ntheory. The measured lattice parameters and vibrational frequencies are in good agreement with our theoretical\r\npredictions. The observed dependence of the Raman frequencies on the crystal composition is discussed on the\r\nbasis of the calculated phonon displacement patterns. The phononic contribution to the static dielectric tensor\r\nis calculated by means of the generalized Lyddane-Sachs-Teller relation. Due to the pronounced dependence of\r\nthe optical response on the Ta concentration, lithium niobate tantalate mixed crystals represent a perfect model\r\nsystem to study the properties of uniaxial mixed ferroelectric materials for application in integrated optics."}],"citation":{"chicago":"Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” <i>Physical Review B</i>, 2016. <a href=\"https://doi.org/10.1103/physrevb.93.184305\">https://doi.org/10.1103/physrevb.93.184305</a>.","short":"M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).","ieee":"M. Rüsing <i>et al.</i>, “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” <i>Physical Review B</i>, 2016, doi: <a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>.","apa":"Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., Yu, H., Wang, Y., &#38; Zhang, H. (2016). Vibrational properties of LiNb1−xTaxO3 mixed crystals. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.93.184305\">https://doi.org/10.1103/physrevb.93.184305</a>","bibtex":"@article{Rüsing_Sanna_Neufeld_Berth_Schmidt_Zrenner_Yu_Wang_Zhang_2016, title={Vibrational properties of LiNb1−xTaxO3 mixed crystals}, DOI={<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>}, journal={Physical Review B}, author={Rüsing, Michael and Sanna, Simone and Neufeld, Sergej and Berth, Gerhard and Schmidt, Wolf Gero and Zrenner, Artur and Yu, H. and Wang, Y. and Zhang, H.}, year={2016} }","ama":"Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3 mixed crystals. <i>Physical Review B</i>. Published online 2016. doi:<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>","mla":"Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” <i>Physical Review B</i>, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>."},"publication":"Physical Review B","doi":"10.1103/physrevb.93.184305","user_id":"22501","_id":"10026","language":[{"iso":"eng"}],"funded_apc":"1","date_updated":"2023-10-11T07:28:32Z","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Rüsing, Michael","first_name":"Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577","id":"22501"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"full_name":"Neufeld, Sergej","first_name":"Sergej","last_name":"Neufeld","id":"23261"},{"id":"53","first_name":"Gerhard","last_name":"Berth","full_name":"Berth, Gerhard"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Zrenner, Artur","first_name":"Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","id":"606"},{"last_name":"Yu","first_name":"H.","full_name":"Yu, H."},{"first_name":"Y.","last_name":"Wang","full_name":"Wang, Y."},{"last_name":"Zhang","first_name":"H.","full_name":"Zhang, H."}],"status":"public","year":"2016","title":"Vibrational properties of LiNb1−xTaxO3 mixed crystals"},{"article_type":"original","intvolume":"        93","publication_status":"published","date_updated":"2025-12-05T09:59:57Z","author":[{"first_name":"Arthur","last_name":"Riefer","full_name":"Riefer, Arthur"},{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"id":"171","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"},{"last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["2469-9950"],"eissn":["2469-9969"]},"title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","year":"2016","doi":"10.1103/PhysRevB.93.075205","language":[{"iso":"eng"}],"article_number":"075205","abstract":[{"text":"The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band.","lang":"eng"}],"publication":"Physical Review B","issue":"7","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-05-29T07:50:59Z","file":[{"date_updated":"2020-08-30T14:39:23Z","relation":"main_file","file_size":1314637,"access_level":"open_access","file_name":"PhysRevB.93.075205.pdf","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","content_type":"application/pdf","file_id":"18469","creator":"schindlm","description":"© 2016 American Physical Society","date_created":"2020-08-27T20:36:43Z"}],"has_accepted_license":"1","status":"public","volume":93,"user_id":"16199","ddc":["530"],"publisher":"American Physical Society","_id":"10024","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","citation":{"bibtex":"@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects}, volume={93}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>}, number={7075205}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }","ama":"Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>. 2016;93(7). doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>","mla":"Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i>, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","chicago":"Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i> 93, no. 7 (2016). <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>.","short":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).","ieee":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” <i>Physical Review B</i>, vol. 93, no. 7, Art. no. 075205, 2016, doi: <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","apa":"Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>, <i>93</i>(7), Article 075205. <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>"},"isi":"1","file_date_updated":"2020-08-30T14:39:23Z","oa":"1","external_id":{"isi":["000370794800004"]}},{"file_date_updated":"2020-08-30T14:41:39Z","isi":"1","citation":{"chicago":"Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i> 253, no. 4 (2016): 683–89. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>.","short":"M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.","apa":"Friedrich, M., Schindlmayr, A., Schmidt, W. G., &#38; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>, <i>253</i>(4), 683–689. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>","ieee":"M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” <i>Physica Status Solidi B</i>, vol. 253, no. 4, pp. 683–689, 2016, doi: <a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","ama":"Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>. 2016;253(4):683-689. doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>","bibtex":"@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}, volume={253}, DOI={<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>}, number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016}, pages={683–689} }","mla":"Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i>, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>."},"quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"isi":["000374142500015"]},"status":"public","has_accepted_license":"1","page":"683-689","_id":"10025","publisher":"Wiley-VCH","ddc":["530"],"user_id":"16199","volume":253,"issue":"4","publication":"Physica Status Solidi B","abstract":[{"lang":"eng","text":"The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are calculated within density‐functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic‐mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order‐disorder type phase transition."}],"file":[{"creator":"schindlm","date_created":"2020-08-28T14:22:11Z","description":"© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","access_level":"closed","file_size":402594,"file_name":"pssb.201552576.pdf","date_updated":"2020-08-30T14:41:39Z","relation":"main_file","content_type":"application/pdf","file_id":"18577","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles"}],"date_created":"2019-05-29T07:52:52Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"year":"2016","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","author":[{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}],"publication_identifier":{"issn":["0370-1972"],"eissn":["1521-3951"]},"date_updated":"2025-12-05T09:58:55Z","publication_status":"published","intvolume":"       253","article_type":"original","language":[{"iso":"eng"}],"doi":"10.1002/pssb.201552576"},{"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 B4","_id":"69"}],"publication":"Physical Review B","citation":{"mla":"Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” <i>Physical Review B</i>, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>.","ama":"Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. <i>Physical Review B</i>. 2015. doi:<a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>","bibtex":"@article{Landmann_Rauls_Schmidt_Neumann_Speiser_Esser_2015, title={GaNm-plane: Atomic structure, surface bands, and optical response}, DOI={<a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Neumann, M. D. and Speiser, E. and Esser, N.}, year={2015} }","apa":"Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., &#38; Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.91.035302\">https://doi.org/10.1103/physrevb.91.035302</a>","ieee":"M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” <i>Physical Review B</i>, 2015.","short":"M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B (2015).","chicago":"Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” <i>Physical Review B</i>, 2015. <a href=\"https://doi.org/10.1103/physrevb.91.035302\">https://doi.org/10.1103/physrevb.91.035302</a>."},"type":"journal_article","department":[{"_id":"15"}],"date_created":"2019-05-29T07:58:04Z","date_updated":"2022-01-06T06:50:26Z","publication_status":"published","title":"GaNm-plane: Atomic structure, surface bands, and optical response","status":"public","year":"2015","author":[{"full_name":"Landmann, M.","last_name":"Landmann","first_name":"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"},{"full_name":"Neumann, M. D.","first_name":"M. D.","last_name":"Neumann"},{"full_name":"Speiser, E.","last_name":"Speiser","first_name":"E."},{"last_name":"Esser","first_name":"N.","full_name":"Esser, N."}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"doi":"10.1103/physrevb.91.035302","user_id":"16199","language":[{"iso":"eng"}],"_id":"10027"},{"type":"journal_article","department":[{"_id":"15"}],"date_created":"2019-05-29T08:37:53Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"publication":"The Journal of Physical Chemistry C","citation":{"mla":"Braun, Christian, et al. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>The Journal of Physical Chemistry C</i>, 2015, pp. 9342–46, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">10.1021/acs.jpcc.5b00894</a>.","bibtex":"@article{Braun_Sanna_Schmidt_2015, title={Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">10.1021/acs.jpcc.5b00894</a>}, journal={The Journal of Physical Chemistry C}, author={Braun, Christian and Sanna, Simone and Schmidt, Wolf Gero}, year={2015}, pages={9342–9346} }","ama":"Braun C, Sanna S, Schmidt WG. Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. <i>The Journal of Physical Chemistry C</i>. 2015:9342-9346. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">10.1021/acs.jpcc.5b00894</a>","ieee":"C. Braun, S. Sanna, and W. G. Schmidt, “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces,” <i>The Journal of Physical Chemistry C</i>, pp. 9342–9346, 2015.","apa":"Braun, C., Sanna, S., &#38; Schmidt, W. G. (2015). Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. <i>The Journal of Physical Chemistry C</i>, 9342–9346. <a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">https://doi.org/10.1021/acs.jpcc.5b00894</a>","chicago":"Braun, Christian, Simone Sanna, and Wolf Gero Schmidt. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>The Journal of Physical Chemistry C</i>, 2015, 9342–46. <a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">https://doi.org/10.1021/acs.jpcc.5b00894</a>.","short":"C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015) 9342–9346."},"doi":"10.1021/acs.jpcc.5b00894","user_id":"16199","page":"9342-9346","_id":"10029","funded_apc":"1","language":[{"iso":"eng"}],"date_updated":"2022-01-06T06:50:26Z","publication_status":"published","title":"Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces","status":"public","year":"2015","publication_identifier":{"issn":["1932-7447","1932-7455"]},"author":[{"id":"28675","first_name":"Christian","orcid":"0000-0002-3224-2683","last_name":"Braun","full_name":"Braun, Christian"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}]},{"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 B4","_id":"69"}],"citation":{"ama":"Li Y, Schmidt WG, Sanna S. Defect complexes in congruentLiNbO3and their optical signatures. <i>Physical Review B</i>. 2015. doi:<a href=\"https://doi.org/10.1103/physrevb.91.174106\">10.1103/physrevb.91.174106</a>","bibtex":"@article{Li_Schmidt_Sanna_2015, title={Defect complexes in congruentLiNbO3and their optical signatures}, DOI={<a href=\"https://doi.org/10.1103/physrevb.91.174106\">10.1103/physrevb.91.174106</a>}, journal={Physical Review B}, author={Li, Yanlu and Schmidt, Wolf Gero and Sanna, Simone}, year={2015} }","mla":"Li, Yanlu, et al. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” <i>Physical Review B</i>, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.174106\">10.1103/physrevb.91.174106</a>.","short":"Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).","chicago":"Li, Yanlu, Wolf Gero Schmidt, and Simone Sanna. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” <i>Physical Review B</i>, 2015. <a href=\"https://doi.org/10.1103/physrevb.91.174106\">https://doi.org/10.1103/physrevb.91.174106</a>.","apa":"Li, Y., Schmidt, W. G., &#38; Sanna, S. (2015). Defect complexes in congruentLiNbO3and their optical signatures. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.91.174106\">https://doi.org/10.1103/physrevb.91.174106</a>","ieee":"Y. Li, W. G. Schmidt, and S. Sanna, “Defect complexes in congruentLiNbO3and their optical signatures,” <i>Physical Review B</i>, 2015."},"publication":"Physical Review B","department":[{"_id":"15"}],"type":"journal_article","date_created":"2019-05-29T08:42:52Z","date_updated":"2022-01-06T06:50:27Z","publication_status":"published","author":[{"full_name":"Li, Yanlu","first_name":"Yanlu","last_name":"Li"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"status":"public","title":"Defect complexes in congruentLiNbO3and their optical signatures","year":"2015","doi":"10.1103/physrevb.91.174106","user_id":"16199","language":[{"iso":"eng"}],"_id":"10031"}]