[{"type":"journal_article","status":"public","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"user_id":"16199","_id":"26627","project":[{"_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"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}],"funded_apc":"1","file_date_updated":"2021-11-22T17:57:00Z","article_number":"015002","isi":"1","article_type":"original","has_accepted_license":"1","publication_identifier":{"eissn":["2515-7639"]},"publication_status":"published","intvolume":"         5","citation":{"mla":"Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>.","short":"S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).","bibtex":"@article{Neufeld_Schindlmayr_Schmidt_2022, title={Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4}, volume={5}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>}, number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022} }","apa":"Neufeld, S., Schindlmayr, A., &#38; Schmidt, W. G. (2022). Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. <i>Journal of Physics: Materials</i>, <i>5</i>(1), Article 015002. <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">https://doi.org/10.1088/2515-7639/ac3384</a>","ieee":"S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, Art. no. 015002, 2022, doi: <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>.","chicago":"Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” <i>Journal of Physics: Materials</i> 5, no. 1 (2022). <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">https://doi.org/10.1088/2515-7639/ac3384</a>.","ama":"Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. <i>Journal of Physics: Materials</i>. 2022;5(1). doi:<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>"},"volume":5,"author":[{"full_name":"Neufeld, Sergej","id":"23261","last_name":"Neufeld","first_name":"Sergej"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_updated":"2023-04-20T14:01:16Z","oa":"1","doi":"10.1088/2515-7639/ac3384","publication":"Journal of Physics: Materials","file":[{"creator":"schindlm","date_created":"2021-11-22T17:57:00Z","date_updated":"2021-11-22T17:57:00Z","file_id":"27705","access_level":"open_access","file_name":"Neufeld_2022_J._Phys._Mater._5_015002.pdf","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","file_size":2687065,"description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","content_type":"application/pdf","relation":"main_file"}],"abstract":[{"text":"Many-body perturbation theory based on density-functional theory calculations is used to determine the quasiparticle band structures and the dielectric functions of the isomorphic ferroelectrics rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenide (KTiOAsO4). Self-energy corrections of more than 2 eV are found to widen the transport band gaps of both materials considerably to 5.3 and 5.2 eV, respectively. At the same time, both materials are characterized by strong exciton binding energies of 1.4 and 1.5 eV, respectively. The solution of the Bethe-Salpeter equation based on the quasiparticle energies results in onsets of the optical absorption within the range of the measured data.","lang":"eng"}],"external_id":{"isi":["000721060500001"]},"language":[{"iso":"eng"}],"ddc":["530"],"issue":"1","quality_controlled":"1","year":"2022","date_created":"2021-10-20T13:00:04Z","publisher":"IOP Publishing","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4"},{"status":"public","publication":"Physical Review Materials","type":"journal_article","language":[{"iso":"eng"}],"_id":"22310","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"}],"department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"429"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","year":"2021","citation":{"ama":"Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. <i>Physical Review Materials</i>. Published online 2021. doi:<a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>","ieee":"S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,” <i>Physical Review Materials</i>, 2021, doi: <a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>.","chicago":"Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” <i>Physical Review Materials</i>, 2021. <a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">https://doi.org/10.1103/physrevmaterials.5.064407</a>.","apa":"Neufeld, S., Bocchini, A., &#38; Schmidt, W. G. (2021). Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. <i>Physical Review Materials</i>. <a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">https://doi.org/10.1103/physrevmaterials.5.064407</a>","mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” <i>Physical Review Materials</i>, 2021, doi:<a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>.","short":"S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).","bibtex":"@article{Neufeld_Bocchini_Schmidt_2021, title={Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory}, DOI={<a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>}, journal={Physical Review Materials}, author={Neufeld, Sergej and Bocchini, Adriana and Schmidt, Wolf Gero}, year={2021} }"},"publication_identifier":{"issn":["2475-9953"]},"publication_status":"published","title":"Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory","doi":"10.1103/physrevmaterials.5.064407","date_updated":"2023-04-20T14:08:07Z","author":[{"last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261","first_name":"Sergej"},{"first_name":"Adriana","id":"58349","full_name":"Bocchini, Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","last_name":"Bocchini"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"date_created":"2021-06-14T17:34:35Z"},{"language":[{"iso":"eng"}],"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"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"_id":"17068","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"status":"public","type":"journal_article","publication":"Physical Review Letters","title":"Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces","doi":"10.1103/physrevlett.124.146802","date_updated":"2025-12-05T13:59:21Z","date_created":"2020-05-29T09:54:43Z","author":[{"first_name":"Christian","last_name":"Braun","full_name":"Braun, Christian"},{"last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261","first_name":"Sergej"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"full_name":"Plaickner, J.","last_name":"Plaickner","first_name":"J."},{"full_name":"Speiser, E.","last_name":"Speiser","first_name":"E."},{"full_name":"Esser, N.","last_name":"Esser","first_name":"N."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"volume":124,"year":"2020","citation":{"mla":"Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” <i>Physical Review Letters</i>, vol. 124, no. 14, 2020, doi:<a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>.","short":"C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).","bibtex":"@article{Braun_Neufeld_Gerstmann_Sanna_Plaickner_Speiser_Esser_Schmidt_2020, title={Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces}, volume={124}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>}, number={14}, journal={Physical Review Letters}, author={Braun, Christian and Neufeld, Sergej and Gerstmann, Uwe and Sanna, S. and Plaickner, J. and Speiser, E. and Esser, N. and Schmidt, Wolf Gero}, year={2020} }","apa":"Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E., Esser, N., &#38; Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. <i>Physical Review Letters</i>, <i>124</i>(14). <a href=\"https://doi.org/10.1103/physrevlett.124.146802\">https://doi.org/10.1103/physrevlett.124.146802</a>","ama":"Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. <i>Physical Review Letters</i>. 2020;124(14). doi:<a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>","chicago":"Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” <i>Physical Review Letters</i> 124, no. 14 (2020). <a href=\"https://doi.org/10.1103/physrevlett.124.146802\">https://doi.org/10.1103/physrevlett.124.146802</a>.","ieee":"C. Braun <i>et al.</i>, “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,” <i>Physical Review Letters</i>, vol. 124, no. 14, 2020, doi: <a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>."},"intvolume":"       124","publication_status":"published","publication_identifier":{"issn":["0031-9007","1079-7114"]},"issue":"14"},{"external_id":{"isi":["000560410300003"]},"ddc":["530"],"language":[{"iso":"eng"}],"publication":"Journal of Physics: Materials","abstract":[{"text":"The KTiOPO4 (KTP) band structure and dielectric function are calculated on various levels of theory starting from density-functional calculations. Within the independent-particle approximation an electronic transport gap of 2.97 eV is obtained that widens to about 5.23 eV when quasiparticle effects are included using the GW approximation. The optical response is shown to be strongly anisotropic due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii) their anisotropic distribution along the [001] and [100] directions. In addition, excitonic effects are very important: The solution of the Bethe–Salpeter equation indicates exciton binding energies of the order of 1.5 eV. Calculations that include both quasiparticle and excitonic effects are in good agreement with the measured reflectivity.","lang":"eng"}],"file":[{"date_updated":"2020-08-30T14:29:27Z","creator":"schindlm","date_created":"2020-08-28T09:07:18Z","title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","file_size":1481174,"description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","file_name":"Neufeld_2019_J._Phys._Mater._2_045003.pdf","access_level":"open_access","file_id":"18535","content_type":"application/pdf","relation":"main_file"}],"license":"https://creativecommons.org/licenses/by/3.0/","publisher":"IOP Publishing","date_created":"2019-09-19T14:34:16Z","title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","quality_controlled":"1","year":"2019","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13365","user_id":"171","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"article_type":"original","isi":"1","file_date_updated":"2020-08-30T14:29:27Z","type":"journal_article","status":"public","oa":"1","date_updated":"2023-04-21T11:36:12Z","author":[{"first_name":"Sergej","id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld"},{"first_name":"Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","last_name":"Bocchini","full_name":"Bocchini, Adriana","id":"58349"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"volume":2,"doi":"10.1088/2515-7639/ab29ba","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2515-7639"]},"citation":{"bibtex":"@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2019}, pages={045003} }","mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i>, vol. 2, IOP Publishing, 2019, p. 045003, doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","short":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.","apa":"Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>, <i>2</i>, 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>","ieee":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” <i>Journal of Physics: Materials</i>, vol. 2, p. 045003, 2019, doi: <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","chicago":"Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i> 2 (2019): 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>.","ama":"Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>. 2019;2:045003. doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>"},"intvolume":"         2","page":"045003"},{"publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","year":"2019","page":"385401","intvolume":"        31","citation":{"apa":"Bocchini, A., Neufeld, S., Gerstmann, U., &#38; Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. <i>Journal of Physics: Condensed Matter</i>, <i>31</i>, 385401. <a href=\"https://doi.org/10.1088/1361-648x/ab295c\">https://doi.org/10.1088/1361-648x/ab295c</a>","mla":"Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” <i>Journal of Physics: Condensed Matter</i>, vol. 31, 2019, p. 385401, doi:<a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>.","bibtex":"@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium vacancies in KTP calculated from first principles}, volume={31}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>}, journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401} }","short":"A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.","ama":"Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. <i>Journal of Physics: Condensed Matter</i>. 2019;31:385401. doi:<a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>","chicago":"Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” <i>Journal of Physics: Condensed Matter</i> 31 (2019): 385401. <a href=\"https://doi.org/10.1088/1361-648x/ab295c\">https://doi.org/10.1088/1361-648x/ab295c</a>.","ieee":"A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” <i>Journal of Physics: Condensed Matter</i>, vol. 31, p. 385401, 2019, doi: <a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>."},"date_updated":"2023-04-21T11:37:48Z","oa":"1","volume":31,"date_created":"2019-09-20T12:22:27Z","author":[{"first_name":"Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","last_name":"Bocchini","full_name":"Bocchini, Adriana","id":"58349"},{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"title":"Oxygen and potassium vacancies in KTP calculated from first principles","doi":"10.1088/1361-648x/ab295c","main_file_link":[{"open_access":"1"}],"publication":"Journal of Physics: Condensed Matter","type":"journal_article","status":"public","_id":"13429","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"user_id":"171","language":[{"iso":"eng"}]},{"publisher":"American Physical Society (APS)","date_updated":"2023-10-11T09:01:48Z","volume":2,"date_created":"2018-10-18T08:50:47Z","author":[{"first_name":"Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577","id":"22501","full_name":"Rüsing, Michael"},{"last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261","first_name":"Sergej"},{"last_name":"Brockmeier","full_name":"Brockmeier, Julian","id":"44807","first_name":"Julian"},{"first_name":"Christof","full_name":"Eigner, Christof","id":"13244","last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083"},{"first_name":"P.","full_name":"Mackwitz, P.","last_name":"Mackwitz"},{"first_name":"K.","full_name":"Spychala, K.","last_name":"Spychala"},{"first_name":"Christine","id":"26263","full_name":"Silberhorn, Christine","last_name":"Silberhorn"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Berth","full_name":"Berth, Gerhard","id":"53","first_name":"Gerhard"},{"last_name":"Zrenner","orcid":"0000-0002-5190-0944","full_name":"Zrenner, Artur","id":"606","first_name":"Artur"},{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."}],"title":"Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism","doi":"10.1103/physrevmaterials.2.103801","publication_identifier":{"issn":["2475-9953"]},"publication_status":"published","issue":"10","year":"2018","intvolume":"         2","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>.","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).","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} }","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>","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>","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>.","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>."},"_id":"4769","project":[{"grant_number":"231447078","name":"TRR 142","_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"}],"department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"288"}],"user_id":"22501","article_type":"original","language":[{"iso":"eng"}],"publication":"Physical Review Materials","type":"journal_article","abstract":[{"lang":"eng","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."}],"status":"public"},{"status":"public","publication":"Physical Review B","type":"journal_article","funded_apc":"1","language":[{"iso":"eng"}],"_id":"13411","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"27"}],"user_id":"16199","year":"2018","intvolume":"        97","citation":{"ieee":"B. Halbig <i>et al.</i>, “Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction,” <i>Physical Review B</i>, vol. 97, no. 3, 2018, doi: <a href=\"https://doi.org/10.1103/physrevb.97.035412\">10.1103/physrevb.97.035412</a>.","chicago":"Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” <i>Physical Review B</i> 97, no. 3 (2018). <a href=\"https://doi.org/10.1103/physrevb.97.035412\">https://doi.org/10.1103/physrevb.97.035412</a>.","ama":"Halbig B, Liebhaber M, Bass U, et al. Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. <i>Physical Review B</i>. 2018;97(3). doi:<a href=\"https://doi.org/10.1103/physrevb.97.035412\">10.1103/physrevb.97.035412</a>","mla":"Halbig, B., et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” <i>Physical Review B</i>, vol. 97, no. 3, 2018, doi:<a href=\"https://doi.org/10.1103/physrevb.97.035412\">10.1103/physrevb.97.035412</a>.","bibtex":"@article{Halbig_Liebhaber_Bass_Geurts_Speiser_Räthel_Chandola_Esser_Krenz_Neufeld_et al._2018, title={Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction}, volume={97}, DOI={<a href=\"https://doi.org/10.1103/physrevb.97.035412\">10.1103/physrevb.97.035412</a>}, number={3}, journal={Physical Review B}, author={Halbig, B. and Liebhaber, M. and Bass, U. and Geurts, J. and Speiser, E. and Räthel, J. and Chandola, S. and Esser, N. and Krenz, Marvin and Neufeld, Sergej and et al.}, year={2018} }","short":"B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018).","apa":"Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J., Chandola, S., Esser, N., Krenz, M., Neufeld, S., Schmidt, W. G., &#38; Sanna, S. (2018). Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. <i>Physical Review B</i>, <i>97</i>(3). <a href=\"https://doi.org/10.1103/physrevb.97.035412\">https://doi.org/10.1103/physrevb.97.035412</a>"},"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","issue":"3","title":"Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction","doi":"10.1103/physrevb.97.035412","date_updated":"2025-12-05T10:17:55Z","volume":97,"author":[{"full_name":"Halbig, B.","last_name":"Halbig","first_name":"B."},{"last_name":"Liebhaber","full_name":"Liebhaber, M.","first_name":"M."},{"full_name":"Bass, U.","last_name":"Bass","first_name":"U."},{"first_name":"J.","last_name":"Geurts","full_name":"Geurts, J."},{"first_name":"E.","full_name":"Speiser, E.","last_name":"Speiser"},{"last_name":"Räthel","full_name":"Räthel, J.","first_name":"J."},{"last_name":"Chandola","full_name":"Chandola, S.","first_name":"S."},{"full_name":"Esser, N.","last_name":"Esser","first_name":"N."},{"last_name":"Krenz","id":"52309","full_name":"Krenz, Marvin","first_name":"Marvin"},{"first_name":"Sergej","full_name":"Neufeld, Sergej","id":"23261","last_name":"Neufeld"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."}],"date_created":"2019-09-20T11:30:00Z"},{"language":[{"iso":"eng"}],"funded_apc":"1","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13426","status":"public","type":"journal_article","publication":"Physical Review B","doi":"10.1103/physrevb.95.125409","title":"Tuning the conductivity along atomic chains by selective chemisorption","date_created":"2019-09-20T12:16:39Z","author":[{"full_name":"Edler, F.","last_name":"Edler","first_name":"F."},{"full_name":"Miccoli, I.","last_name":"Miccoli","first_name":"I."},{"full_name":"Stöckmann, J. P.","last_name":"Stöckmann","first_name":"J. P."},{"first_name":"H.","full_name":"Pfnür, H.","last_name":"Pfnür"},{"first_name":"Christian","last_name":"Braun","orcid":"0000-0002-3224-2683","full_name":"Braun, Christian","id":"28675"},{"first_name":"Sergej","last_name":"Neufeld","id":"23261","full_name":"Neufeld, Sergej"},{"first_name":"S.","last_name":"Sanna","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","full_name":"Tegenkamp, C.","first_name":"C."}],"volume":95,"date_updated":"2025-12-05T10:08:17Z","citation":{"apa":"Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., Sanna, S., Schmidt, W. G., &#38; Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125409\">https://doi.org/10.1103/physrevb.95.125409</a>","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} }","short":"F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).","mla":"Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>.","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>","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>.","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>."},"intvolume":"        95","year":"2017","issue":"12","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]}},{"publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"citation":{"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>.","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} }","short":"M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).","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>","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>.","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>.","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>"},"year":"2016","author":[{"orcid":"0000-0003-4682-4577","last_name":"Rüsing","id":"22501","full_name":"Rüsing, Michael","first_name":"Michael"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"last_name":"Neufeld","id":"23261","full_name":"Neufeld, Sergej","first_name":"Sergej"},{"full_name":"Berth, Gerhard","id":"53","last_name":"Berth","first_name":"Gerhard"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"full_name":"Zrenner, Artur","id":"606","last_name":"Zrenner","orcid":"0000-0002-5190-0944","first_name":"Artur"},{"first_name":"H.","last_name":"Yu","full_name":"Yu, H."},{"full_name":"Wang, Y.","last_name":"Wang","first_name":"Y."},{"full_name":"Zhang, H.","last_name":"Zhang","first_name":"H."}],"date_created":"2019-05-29T07:55:07Z","date_updated":"2023-10-11T07:28:32Z","doi":"10.1103/physrevb.93.184305","title":"Vibrational properties of LiNb1−xTaxO3 mixed crystals","type":"journal_article","publication":"Physical Review B","status":"public","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."}],"user_id":"22501","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"grant_number":"231447078","name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"grant_number":"231447078","_id":"69","name":"TRR 142 - Subproject B4"},{"grant_number":"231447078","name":"TRR 142 - Subproject B3","_id":"68"}],"_id":"10026","funded_apc":"1","language":[{"iso":"eng"}]},{"status":"public","publication":"Physical Review B","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"13458","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"intvolume":"        94","citation":{"apa":"Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S., Schmidt, W. G., Speiser, E., Räthel, J., Chandola, S., &#38; Esser, N. (2016). Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. <i>Physical Review B</i>, <i>94</i>(23). <a href=\"https://doi.org/10.1103/physrevb.94.235304\">https://doi.org/10.1103/physrevb.94.235304</a>","bibtex":"@article{Liebhaber_Halbig_Bass_Geurts_Neufeld_Sanna_Schmidt_Speiser_Räthel_Chandola_et al._2016, title={Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations}, volume={94}, DOI={<a href=\"https://doi.org/10.1103/physrevb.94.235304\">10.1103/physrevb.94.235304</a>}, number={23}, journal={Physical Review B}, author={Liebhaber, M. and Halbig, B. and Bass, U. and Geurts, J. and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Speiser, E. and Räthel, J. and Chandola, S. and et al.}, year={2016} }","mla":"Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” <i>Physical Review B</i>, vol. 94, no. 23, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.94.235304\">10.1103/physrevb.94.235304</a>.","short":"M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016).","ama":"Liebhaber M, Halbig B, Bass U, et al. Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. <i>Physical Review B</i>. 2016;94(23). doi:<a href=\"https://doi.org/10.1103/physrevb.94.235304\">10.1103/physrevb.94.235304</a>","chicago":"Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” <i>Physical Review B</i> 94, no. 23 (2016). <a href=\"https://doi.org/10.1103/physrevb.94.235304\">https://doi.org/10.1103/physrevb.94.235304</a>.","ieee":"M. Liebhaber <i>et al.</i>, “Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations,” <i>Physical Review B</i>, vol. 94, no. 23, 2016, doi: <a href=\"https://doi.org/10.1103/physrevb.94.235304\">10.1103/physrevb.94.235304</a>."},"year":"2016","issue":"23","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","doi":"10.1103/physrevb.94.235304","title":"Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations","volume":94,"author":[{"last_name":"Liebhaber","full_name":"Liebhaber, M.","first_name":"M."},{"last_name":"Halbig","full_name":"Halbig, B.","first_name":"B."},{"first_name":"U.","last_name":"Bass","full_name":"Bass, U."},{"first_name":"J.","last_name":"Geurts","full_name":"Geurts, J."},{"id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"E.","full_name":"Speiser, E.","last_name":"Speiser"},{"first_name":"J.","last_name":"Räthel","full_name":"Räthel, J."},{"first_name":"S.","full_name":"Chandola, S.","last_name":"Chandola"},{"full_name":"Esser, N.","last_name":"Esser","first_name":"N."}],"date_created":"2019-09-30T08:22:04Z","date_updated":"2025-12-05T10:28:47Z"},{"article_type":"original","funded_apc":"1","project":[{"grant_number":"231447078","name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"grant_number":"231447078","_id":"68","name":"TRR 142 - Subproject B3"},{"name":"TRR 142 - Subproject B4","_id":"69","grant_number":"231447078"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"4332","user_id":"22501","department":[{"_id":"15"},{"_id":"230"}],"status":"public","type":"journal_article","doi":"10.1103/physrevb.91.224302","date_updated":"2023-10-11T07:25:58Z","author":[{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261"},{"first_name":"Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","id":"22501","full_name":"Rüsing, Michael"},{"first_name":"Gerhard","last_name":"Berth","id":"53","full_name":"Berth, Gerhard"},{"full_name":"Zrenner, Artur","id":"606","last_name":"Zrenner","orcid":"0000-0002-5190-0944","first_name":"Artur"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"volume":91,"citation":{"chicago":"Sanna, Simone, Sergej Neufeld, Michael Rüsing, Gerhard Berth, Artur Zrenner, and Wolf Gero Schmidt. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” <i>Physical Review B</i> 91, no. 22 (2015). <a href=\"https://doi.org/10.1103/physrevb.91.224302\">https://doi.org/10.1103/physrevb.91.224302</a>.","ieee":"S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt, “Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” <i>Physical Review B</i>, vol. 91, no. 22, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.91.224302\">10.1103/physrevb.91.224302</a>.","ama":"Sanna S, Neufeld S, Rüsing M, Berth G, Zrenner A, Schmidt WG. Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. <i>Physical Review B</i>. 2015;91(22). doi:<a href=\"https://doi.org/10.1103/physrevb.91.224302\">10.1103/physrevb.91.224302</a>","bibtex":"@article{Sanna_Neufeld_Rüsing_Berth_Zrenner_Schmidt_2015, title={Raman scattering efficiency in LiTaO3 and LiNbO3 crystals}, volume={91}, DOI={<a href=\"https://doi.org/10.1103/physrevb.91.224302\">10.1103/physrevb.91.224302</a>}, number={22}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Sanna, Simone and Neufeld, Sergej and Rüsing, Michael and Berth, Gerhard and Zrenner, Artur and Schmidt, Wolf Gero}, year={2015} }","mla":"Sanna, Simone, et al. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” <i>Physical Review B</i>, vol. 91, no. 22, American Physical Society (APS), 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.224302\">10.1103/physrevb.91.224302</a>.","short":"S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015).","apa":"Sanna, S., Neufeld, S., Rüsing, M., Berth, G., Zrenner, A., &#38; Schmidt, W. G. (2015). Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. <i>Physical Review B</i>, <i>91</i>(22). <a href=\"https://doi.org/10.1103/physrevb.91.224302\">https://doi.org/10.1103/physrevb.91.224302</a>"},"intvolume":"        91","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"language":[{"iso":"eng"}],"abstract":[{"text":"LiTaO3 and LiNbO3 crystals are investigated here in a combined experimental and theoretical study that uses Raman spectroscopy in a complete set of scattering geometries and corresponding density-functional theory calculations to provide microscopic information on their vibrational properties. The Raman scattering efficiency is computed from first principles in order to univocally assign the measured Raman peaks to the calculated eigenvectors. Measured and calculated Raman spectra are shown to be in qualitative agreement and confirm the mode assignment by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)], thus finally settling a long debate. While the two crystals show rather similar vibrational properties overall, the E-TO9 mode is markedly different in the two oxides. The deviations are explained by a different anion-cation bond type in LiTaO3 and LiNbO3 crystals.","lang":"eng"}],"publication":"Physical Review B","title":"Raman scattering efficiency in LiTaO3 and LiNbO3 crystals","publisher":"American Physical Society (APS)","date_created":"2018-08-30T13:51:38Z","year":"2015","issue":"22"},{"title":"Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals","doi":"10.1080/00150193.2013.821893","date_updated":"2023-10-09T08:22:10Z","volume":447,"date_created":"2019-09-30T13:50:40Z","author":[{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"A.","last_name":"Riefer","full_name":"Riefer, A."},{"last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261","first_name":"Sergej"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"full_name":"Berth, Gerhard","id":"53","last_name":"Berth","first_name":"Gerhard"},{"orcid":"0000-0003-4682-4577","last_name":"Rüsing","id":"22501","full_name":"Rüsing, Michael","first_name":"Michael"},{"first_name":"A.","full_name":"Widhalm, A.","last_name":"Widhalm"},{"last_name":"Zrenner","orcid":"0000-0002-5190-0944","id":"606","full_name":"Zrenner, Artur","first_name":"Artur"}],"year":"2013","page":"63-68","intvolume":"       447","citation":{"chicago":"Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” <i>Ferroelectrics</i> 447, no. 1 (2013): 63–68. <a href=\"https://doi.org/10.1080/00150193.2013.821893\">https://doi.org/10.1080/00150193.2013.821893</a>.","ieee":"S. Sanna <i>et al.</i>, “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,” <i>Ferroelectrics</i>, vol. 447, no. 1, pp. 63–68, 2013, doi: <a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>.","ama":"Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. <i>Ferroelectrics</i>. 2013;447(1):63-68. doi:<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>","mla":"Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” <i>Ferroelectrics</i>, vol. 447, no. 1, 2013, pp. 63–68, doi:<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>.","bibtex":"@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013, title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447}, DOI={<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>}, number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }","short":"S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics 447 (2013) 63–68.","apa":"Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M., Widhalm, A., &#38; Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. <i>Ferroelectrics</i>, <i>447</i>(1), 63–68. <a href=\"https://doi.org/10.1080/00150193.2013.821893\">https://doi.org/10.1080/00150193.2013.821893</a>"},"publication_identifier":{"issn":["0015-0193","1563-5112"]},"publication_status":"published","issue":"1","keyword":["Ferroelectrics","vibrational properties","LiNbO3","LiTaO3","mixed crystals"],"language":[{"iso":"eng"}],"_id":"13520","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"user_id":"14931","abstract":[{"text":"Atomistic simulations in the framework of the density functional theory have been used to model morphologic and vibrational properties of lithium niobate–lithium tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters such as the crystal volume and the lattice parameters a and c vary roughly linearly from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior. Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes become harder with increasing Nb concentration. TO3 becomes softer with increasing Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes are characterized by a pronounced stoichiometry dependence. Frequency shifts as large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore, spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy), can be employed for a direct and non-destructive determination of the crystal composition.","lang":"eng"}],"status":"public","publication":"Ferroelectrics","type":"journal_article"}]