[{"publication":"Physical Review B","language":[{"iso":"eng"}],"issue":"10","year":"2025","date_created":"2025-07-09T08:58:32Z","publisher":"American Physical Society (APS)","title":"Microscopic origin of gray tracks in KTiOPO4","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"27"}],"user_id":"16199","_id":"60565","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53","grant_number":"231447078"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"grant_number":"231447078","_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"}],"article_number":"104103","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","intvolume":" 111","citation":{"apa":"Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2025). Microscopic origin of gray tracks in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>. Physical Review B, 111(10), Article 104103. https://doi.org/10.1103/physrevb.111.104103","mla":"Bocchini, Adriana, et al. “Microscopic Origin of Gray Tracks in <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Msub><mml:Mi>KTiOPO</Mml:Mi><mml:Mn>4</Mml:Mn></Mml:Msub></Mml:Math>.” Physical Review B, vol. 111, no. 10, 104103, American Physical Society (APS), 2025, doi:10.1103/physrevb.111.104103.","short":"A. Bocchini, U. Gerstmann, W.G. Schmidt, Physical Review B 111 (2025).","bibtex":"@article{Bocchini_Gerstmann_Schmidt_2025, title={Microscopic origin of gray tracks in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>}, volume={111}, DOI={10.1103/physrevb.111.104103}, number={10104103}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2025} }","ieee":"A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray tracks in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>,” Physical Review B, vol. 111, no. 10, Art. no. 104103, 2025, doi: 10.1103/physrevb.111.104103.","chicago":"Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Microscopic Origin of Gray Tracks in <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Msub><mml:Mi>KTiOPO</Mml:Mi><mml:Mn>4</Mml:Mn></Mml:Msub></Mml:Math>.” Physical Review B 111, no. 10 (2025). https://doi.org/10.1103/physrevb.111.104103.","ama":"Bocchini A, Gerstmann U, Schmidt WG. Microscopic origin of gray tracks in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>. Physical Review B. 2025;111(10). doi:10.1103/physrevb.111.104103"},"volume":111,"author":[{"orcid":"0000-0002-2134-3075","last_name":"Bocchini","full_name":"Bocchini, Adriana","id":"58349","first_name":"Adriana"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"date_updated":"2025-07-09T09:30:31Z","doi":"10.1103/physrevb.111.104103"},{"language":[{"iso":"eng"}],"publication":"Nanoscale Horizons","abstract":[{"text":"We present a cost-effective self-assembly method to fabricate low-density dimer NPs in an NPoM architecture, using the M13 phage as a spacer layer. This will enable the development of dynamic plasmonic devices and advanced sensing applications.","lang":"eng"}],"publisher":"Royal Society of Chemistry (RSC)","date_created":"2025-02-14T08:13:10Z","title":"Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror","quality_controlled":"1","year":"2025","_id":"58642","project":[{"_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","grant_number":"231447078"},{"grant_number":"231447078","_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"grant_number":"367360193","name":"Hochleistungsrechner Noctua in Paderborn","_id":"445"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"230"},{"_id":"289"},{"_id":"623"},{"_id":"35"},{"_id":"295"},{"_id":"170"},{"_id":"429"},{"_id":"27"}],"user_id":"16199","article_type":"original","type":"journal_article","status":"public","date_updated":"2025-07-09T14:04:39Z","volume":10,"author":[{"last_name":"Devaraj","id":"103814","full_name":"Devaraj, Vasanthan","first_name":"Vasanthan"},{"last_name":"Ruiz Alvarado","orcid":"0000-0002-4710-1170","id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","first_name":"Isaac Azahel"},{"last_name":"Lee","full_name":"Lee, Jong-Min","first_name":"Jong-Min"},{"first_name":"Jin-Woo","last_name":"Oh","full_name":"Oh, Jin-Woo"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"first_name":"Thomas","orcid":"0000-0002-8662-1101","last_name":"Zentgraf","full_name":"Zentgraf, Thomas","id":"30525"}],"doi":"10.1039/d4nh00546e","publication_identifier":{"issn":["2055-6756","2055-6764"]},"publication_status":"published","intvolume":" 10","page":"537-548","citation":{"ama":"Devaraj V, Ruiz Alvarado IA, Lee J-M, et al. Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror. Nanoscale Horizons. 2025;10:537-548. doi:10.1039/d4nh00546e","ieee":"V. Devaraj et al., “Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror,” Nanoscale Horizons, vol. 10, pp. 537–548, 2025, doi: 10.1039/d4nh00546e.","chicago":"Devaraj, Vasanthan, Isaac Azahel Ruiz Alvarado, Jong-Min Lee, Jin-Woo Oh, Uwe Gerstmann, Wolf Gero Schmidt, and Thomas Zentgraf. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons 10 (2025): 537–48. https://doi.org/10.1039/d4nh00546e.","apa":"Devaraj, V., Ruiz Alvarado, I. A., Lee, J.-M., Oh, J.-W., Gerstmann, U., Schmidt, W. G., & Zentgraf, T. (2025). Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror. Nanoscale Horizons, 10, 537–548. https://doi.org/10.1039/d4nh00546e","bibtex":"@article{Devaraj_Ruiz Alvarado_Lee_Oh_Gerstmann_Schmidt_Zentgraf_2025, title={Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror}, volume={10}, DOI={10.1039/d4nh00546e}, journal={Nanoscale Horizons}, publisher={Royal Society of Chemistry (RSC)}, author={Devaraj, Vasanthan and Ruiz Alvarado, Isaac Azahel and Lee, Jong-Min and Oh, Jin-Woo and Gerstmann, Uwe and Schmidt, Wolf Gero and Zentgraf, Thomas}, year={2025}, pages={537–548} }","short":"V. Devaraj, I.A. Ruiz Alvarado, J.-M. Lee, J.-W. Oh, U. Gerstmann, W.G. Schmidt, T. Zentgraf, Nanoscale Horizons 10 (2025) 537–548.","mla":"Devaraj, Vasanthan, et al. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons, vol. 10, Royal Society of Chemistry (RSC), 2025, pp. 537–48, doi:10.1039/d4nh00546e."}},{"language":[{"iso":"eng"}],"publication":"Nanoscale","abstract":[{"lang":"eng","text":"First-principles calculations reveal how topological defects in semiconducting carbon nanotubes trap triplet excitons and enable single-photon emission at telecom wavelengths, offering new insights into their potential for photonic devices."}],"date_created":"2025-09-18T11:23:25Z","publisher":"Royal Society of Chemistry (RSC)","title":"Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters","issue":"11","year":"2025","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"168","name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"name":"TRR 142 - Subproject A11","_id":"166"}],"_id":"61356","type":"journal_article","status":"public","author":[{"first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"volume":17,"date_updated":"2025-09-18T11:26:23Z","doi":"10.1039/d4nr03904a","publication_status":"published","publication_identifier":{"issn":["2040-3364","2040-3372"]},"citation":{"chicago":"Biktagirov, Timur, Uwe Gerstmann, and Wolf Gero Schmidt. “Topological Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon Emitters.” Nanoscale 17, no. 11 (2025): 6884–91. https://doi.org/10.1039/d4nr03904a.","ieee":"T. Biktagirov, U. Gerstmann, and W. G. Schmidt, “Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters,” Nanoscale, vol. 17, no. 11, pp. 6884–6891, 2025, doi: 10.1039/d4nr03904a.","ama":"Biktagirov T, Gerstmann U, Schmidt WG. Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters. Nanoscale. 2025;17(11):6884-6891. doi:10.1039/d4nr03904a","apa":"Biktagirov, T., Gerstmann, U., & Schmidt, W. G. (2025). Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters. Nanoscale, 17(11), 6884–6891. https://doi.org/10.1039/d4nr03904a","mla":"Biktagirov, Timur, et al. “Topological Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon Emitters.” Nanoscale, vol. 17, no. 11, Royal Society of Chemistry (RSC), 2025, pp. 6884–91, doi:10.1039/d4nr03904a.","short":"T. Biktagirov, U. Gerstmann, W.G. Schmidt, Nanoscale 17 (2025) 6884–6891.","bibtex":"@article{Biktagirov_Gerstmann_Schmidt_2025, title={Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters}, volume={17}, DOI={10.1039/d4nr03904a}, number={11}, journal={Nanoscale}, publisher={Royal Society of Chemistry (RSC)}, author={Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2025}, pages={6884–6891} }"},"page":"6884-6891","intvolume":" 17"},{"status":"public","publication":"Surface Science","type":"journal_article","language":[{"iso":"eng"}],"article_number":"122776","department":[{"_id":"15"},{"_id":"2"},{"_id":"230"},{"_id":"295"},{"_id":"790"},{"_id":"302"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"27"}],"user_id":"16199","_id":"60568","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"intvolume":" 760","citation":{"bibtex":"@article{Bocchini_Kollmann_Gerstmann_Schmidt_Grundmeier_2025, title={Phosphonic acid adsorption on <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces}, volume={760}, DOI={10.1016/j.susc.2025.122776}, number={122776}, journal={Surface Science}, publisher={Elsevier BV}, author={Bocchini, Adriana and Kollmann, S. and Gerstmann, Uwe and Schmidt, Wolf Gero and Grundmeier, Guido}, year={2025} }","mla":"Bocchini, Adriana, et al. “Phosphonic Acid Adsorption on <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si23.Svg\" Display=\"inline\" Id=\"d1e564\"><mml:Mi>α</Mml:Mi></Mml:Math>-Bi<mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si24.Svg\" Display=\"inline\" Id=\"d1e569\"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>O<mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si25.Svg\" Display=\"inline\" Id=\"d1e577\"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>3</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math> Surfaces.” Surface Science, vol. 760, 122776, Elsevier BV, 2025, doi:10.1016/j.susc.2025.122776.","short":"A. Bocchini, S. Kollmann, U. Gerstmann, W.G. Schmidt, G. Grundmeier, Surface Science 760 (2025).","apa":"Bocchini, A., Kollmann, S., Gerstmann, U., Schmidt, W. G., & Grundmeier, G. (2025). Phosphonic acid adsorption on <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces. Surface Science, 760, Article 122776. https://doi.org/10.1016/j.susc.2025.122776","ieee":"A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, and G. Grundmeier, “Phosphonic acid adsorption on <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces,” Surface Science, vol. 760, Art. no. 122776, 2025, doi: 10.1016/j.susc.2025.122776.","chicago":"Bocchini, Adriana, S. Kollmann, Uwe Gerstmann, Wolf Gero Schmidt, and Guido Grundmeier. “Phosphonic Acid Adsorption on <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si23.Svg\" Display=\"inline\" Id=\"d1e564\"><mml:Mi>α</Mml:Mi></Mml:Math>-Bi<mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si24.Svg\" Display=\"inline\" Id=\"d1e569\"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>O<mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si25.Svg\" Display=\"inline\" Id=\"d1e577\"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>3</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math> Surfaces.” Surface Science 760 (2025). https://doi.org/10.1016/j.susc.2025.122776.","ama":"Bocchini A, Kollmann S, Gerstmann U, Schmidt WG, Grundmeier G. Phosphonic acid adsorption on <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces. Surface Science. 2025;760. doi:10.1016/j.susc.2025.122776"},"year":"2025","publication_identifier":{"issn":["0039-6028"]},"publication_status":"published","doi":"10.1016/j.susc.2025.122776","main_file_link":[{"url":"https://doi.org/10.1016/j.susc.2025.122776","open_access":"1"}],"title":"Phosphonic acid adsorption on α-Bi2O3 surfaces","volume":760,"date_created":"2025-07-09T09:23:04Z","author":[{"id":"58349","full_name":"Bocchini, Adriana","last_name":"Bocchini","orcid":"0000-0002-2134-3075","first_name":"Adriana"},{"first_name":"S.","last_name":"Kollmann","full_name":"Kollmann, S."},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"last_name":"Grundmeier","id":"194","full_name":"Grundmeier, Guido","first_name":"Guido"}],"date_updated":"2025-12-05T13:34:10Z","publisher":"Elsevier BV","oa":"1"},{"volume":3027,"author":[{"first_name":"Katharina L.","last_name":"Franzke","full_name":"Franzke, Katharina L."},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"}],"date_created":"2025-09-18T11:17:05Z","publisher":"IOP Publishing","date_updated":"2025-12-05T13:32:45Z","doi":"10.1088/1742-6596/3027/1/012001","title":"Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen","issue":"1","publication_identifier":{"issn":["1742-6588","1742-6596"]},"publication_status":"published","intvolume":" 3027","citation":{"ama":"Franzke KL, Schmidt WG, Gerstmann U. Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen. Journal of Physics: Conference Series. 2025;3027(1). doi:10.1088/1742-6596/3027/1/012001","ieee":"K. L. Franzke, W. G. Schmidt, and U. Gerstmann, “Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen,” Journal of Physics: Conference Series, vol. 3027, no. 1, Art. no. 012001, 2025, doi: 10.1088/1742-6596/3027/1/012001.","chicago":"Franzke, Katharina L., Wolf Gero Schmidt, and Uwe Gerstmann. “Finite-Size and Relativistic Effects onto Hyperfine Interaction of Muonic Hydrogen.” Journal of Physics: Conference Series 3027, no. 1 (2025). https://doi.org/10.1088/1742-6596/3027/1/012001.","mla":"Franzke, Katharina L., et al. “Finite-Size and Relativistic Effects onto Hyperfine Interaction of Muonic Hydrogen.” Journal of Physics: Conference Series, vol. 3027, no. 1, 012001, IOP Publishing, 2025, doi:10.1088/1742-6596/3027/1/012001.","bibtex":"@article{Franzke_Schmidt_Gerstmann_2025, title={Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen}, volume={3027}, DOI={10.1088/1742-6596/3027/1/012001}, number={1012001}, journal={Journal of Physics: Conference Series}, publisher={IOP Publishing}, author={Franzke, Katharina L. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2025} }","short":"K.L. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 3027 (2025).","apa":"Franzke, K. L., Schmidt, W. G., & Gerstmann, U. (2025). Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen. Journal of Physics: Conference Series, 3027(1), Article 012001. https://doi.org/10.1088/1742-6596/3027/1/012001"},"year":"2025","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"},{"_id":"27"},{"_id":"790"}],"user_id":"16199","_id":"61353","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"name":"TRR 142 - Project Area A","_id":"54"},{"_id":"166","name":"TRR 142 - Subproject A11"}],"language":[{"iso":"eng"}],"article_number":"012001","publication":"Journal of Physics: Conference Series","type":"journal_article","status":"public","abstract":[{"lang":"eng","text":"Abstract\r\n Muonic hydrogen is an exotic atom where a muon instead of an electron is bound to a proton. The comparably high mass of the muon (≈ 207 · me\r\n ) has two important effects, (i) the reduced mass of the system becomes more important, and (ii) the muon is localized much closer to the nucleus. Thus, muonic hydrogen is not only excellently suitable for evaluating highly precise quantum electrodynamic (QED) calculations, but may also be used for assessing new approaches including finite nuclear size (FNS) effects to evaluate the proton structure and improve calculation schemes for the hyperfine splittings of many-particle systems, as e.g. to be implemented in density functional theory (DFT) software packages. Here, starting from Dirac’s equation we calculate the relativistic hyperfine splitting of the ground state and several excited states of muonic hydrogen analytically for different charge and magnetization models. The FNS related hyperfine shifts are compared with the differences between QED calculations and experimental measurements. This comparison also allows to unravel the role of the reduced mass, which is on one hand crucial in case of muonic atoms, but on the other hand is by no means well defined in relativistic quantum mechanics."}]},{"status":"public","publication":"2025 Conference on Lasers and Electro-Optics Europe &amp; European Quantum Electronics Conference (CLEO/Europe-EQEC)","type":"conference","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"289"},{"_id":"35"},{"_id":"230"},{"_id":"790"}],"user_id":"16199","_id":"61352","citation":{"ieee":"V. Devaraj et al., “Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly,” 2025, doi: 10.1109/cleo/europe-eqec65582.2025.11109762.","chicago":"Devaraj, Vasanthan, Isaac Azahel Ruiz Alvarado, Jongmin Lee, Jin-Woo Oh, Uwe Gerstmann, Wolf Gero Schmidt, and Thomas Zentgraf. “Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly.” In 2025 Conference on Lasers and Electro-Optics Europe &amp;Amp; European Quantum Electronics Conference (CLEO/Europe-EQEC). IEEE, 2025. https://doi.org/10.1109/cleo/europe-eqec65582.2025.11109762.","ama":"Devaraj V, Ruiz Alvarado IA, Lee J, et al. Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly. In: 2025 Conference on Lasers and Electro-Optics Europe &amp;Amp; European Quantum Electronics Conference (CLEO/Europe-EQEC). IEEE; 2025. doi:10.1109/cleo/europe-eqec65582.2025.11109762","short":"V. Devaraj, I.A. Ruiz Alvarado, J. Lee, J.-W. Oh, U. Gerstmann, W.G. Schmidt, T. Zentgraf, in: 2025 Conference on Lasers and Electro-Optics Europe &amp;Amp; European Quantum Electronics Conference (CLEO/Europe-EQEC), IEEE, 2025.","mla":"Devaraj, Vasanthan, et al. “Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly.” 2025 Conference on Lasers and Electro-Optics Europe &amp;Amp; European Quantum Electronics Conference (CLEO/Europe-EQEC), IEEE, 2025, doi:10.1109/cleo/europe-eqec65582.2025.11109762.","bibtex":"@inproceedings{Devaraj_Ruiz Alvarado_Lee_Oh_Gerstmann_Schmidt_Zentgraf_2025, title={Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly}, DOI={10.1109/cleo/europe-eqec65582.2025.11109762}, booktitle={2025 Conference on Lasers and Electro-Optics Europe &amp;amp; European Quantum Electronics Conference (CLEO/Europe-EQEC)}, publisher={IEEE}, author={Devaraj, Vasanthan and Ruiz Alvarado, Isaac Azahel and Lee, Jongmin and Oh, Jin-Woo and Gerstmann, Uwe and Schmidt, Wolf Gero and Zentgraf, Thomas}, year={2025} }","apa":"Devaraj, V., Ruiz Alvarado, I. A., Lee, J., Oh, J.-W., Gerstmann, U., Schmidt, W. G., & Zentgraf, T. (2025). Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly. 2025 Conference on Lasers and Electro-Optics Europe &amp;Amp; European Quantum Electronics Conference (CLEO/Europe-EQEC). https://doi.org/10.1109/cleo/europe-eqec65582.2025.11109762"},"year":"2025","publication_status":"published","doi":"10.1109/cleo/europe-eqec65582.2025.11109762","title":"Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly","date_created":"2025-09-18T11:09:30Z","author":[{"last_name":"Devaraj","id":"103814","full_name":"Devaraj, Vasanthan","first_name":"Vasanthan"},{"orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado","id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","first_name":"Isaac Azahel"},{"last_name":"Lee","full_name":"Lee, Jongmin","first_name":"Jongmin"},{"first_name":"Jin-Woo","last_name":"Oh","full_name":"Oh, Jin-Woo"},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"Thomas","full_name":"Zentgraf, Thomas","id":"30525","orcid":"0000-0002-8662-1101","last_name":"Zentgraf"}],"publisher":"IEEE","date_updated":"2025-12-05T13:32:18Z"},{"publisher":"American Physical Society (APS)","date_created":"2025-07-09T09:13:24Z","title":"Mg dopants in lithium niobate: Defect models and impact on domain inversion","issue":"7","year":"2025","ddc":["530"],"language":[{"iso":"eng"}],"publication":"Physical Review Materials","file":[{"file_id":"60567","file_name":"Mg_dopants_LN_PRM.pdf","access_level":"open_access","file_size":4175120,"creator":"adrianab","date_created":"2025-07-09T09:18:45Z","date_updated":"2025-07-10T06:43:34Z","relation":"main_file","content_type":"application/pdf"}],"oa":"1","date_updated":"2026-03-17T17:50:06Z","volume":9,"author":[{"id":"58349","full_name":"Bocchini, Adriana","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"first_name":"Michael","id":"22501","full_name":"Rüsing, Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577"},{"last_name":"Bollmers","full_name":"Bollmers, Laura","id":"61375","first_name":"Laura"},{"first_name":"Sebastian","full_name":"Lengeling, Sebastian","id":"44373","last_name":"Lengeling"},{"last_name":"Mues","orcid":"0000-0003-0643-7636","id":"49772","full_name":"Mues, Philipp","first_name":"Philipp"},{"last_name":"Padberg","id":"40300","full_name":"Padberg, Laura","first_name":"Laura"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"id":"26263","full_name":"Silberhorn, Christine","last_name":"Silberhorn","first_name":"Christine"},{"orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","full_name":"Eigner, Christof","id":"13244","first_name":"Christof"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"doi":"10.1103/5wz1-bjyr","main_file_link":[{"open_access":"1","url":"https://link.aps.org/doi/10.1103/5wz1-bjyr"}],"has_accepted_license":"1","publication_identifier":{"issn":["2475-9953"]},"publication_status":"published","intvolume":" 9","citation":{"mla":"Bocchini, Adriana, et al. “Mg Dopants in Lithium Niobate: Defect Models and Impact on Domain Inversion.” Physical Review Materials, vol. 9, no. 7, 074402, American Physical Society (APS), 2025, doi:10.1103/5wz1-bjyr.","bibtex":"@article{Bocchini_Rüsing_Bollmers_Lengeling_Mues_Padberg_Gerstmann_Silberhorn_Eigner_Schmidt_2025, title={Mg dopants in lithium niobate: Defect models and impact on domain inversion}, volume={9}, DOI={10.1103/5wz1-bjyr}, number={7074402}, journal={Physical Review Materials}, publisher={American Physical Society (APS)}, author={Bocchini, Adriana and Rüsing, Michael and Bollmers, Laura and Lengeling, Sebastian and Mues, Philipp and Padberg, Laura and Gerstmann, Uwe and Silberhorn, Christine and Eigner, Christof and Schmidt, Wolf Gero}, year={2025} }","short":"A. Bocchini, M. Rüsing, L. Bollmers, S. Lengeling, P. Mues, L. Padberg, U. Gerstmann, C. Silberhorn, C. Eigner, W.G. Schmidt, Physical Review Materials 9 (2025).","ama":"Bocchini A, Rüsing M, Bollmers L, et al. Mg dopants in lithium niobate: Defect models and impact on domain inversion. Physical Review Materials. 2025;9(7). doi:10.1103/5wz1-bjyr","apa":"Bocchini, A., Rüsing, M., Bollmers, L., Lengeling, S., Mues, P., Padberg, L., Gerstmann, U., Silberhorn, C., Eigner, C., & Schmidt, W. G. (2025). Mg dopants in lithium niobate: Defect models and impact on domain inversion. Physical Review Materials, 9(7), Article 074402. https://doi.org/10.1103/5wz1-bjyr","chicago":"Bocchini, Adriana, Michael Rüsing, Laura Bollmers, Sebastian Lengeling, Philipp Mues, Laura Padberg, Uwe Gerstmann, Christine Silberhorn, Christof Eigner, and Wolf Gero Schmidt. “Mg Dopants in Lithium Niobate: Defect Models and Impact on Domain Inversion.” Physical Review Materials 9, no. 7 (2025). https://doi.org/10.1103/5wz1-bjyr.","ieee":"A. Bocchini et al., “Mg dopants in lithium niobate: Defect models and impact on domain inversion,” Physical Review Materials, vol. 9, no. 7, Art. no. 074402, 2025, doi: 10.1103/5wz1-bjyr."},"_id":"60566","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"}],"department":[{"_id":"15"},{"_id":"623"},{"_id":"295"},{"_id":"790"},{"_id":"288"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"169"},{"_id":"27"}],"user_id":"22501","article_number":"074402","file_date_updated":"2025-07-10T06:43:34Z","type":"journal_article","status":"public"},{"doi":"10.1021/acs.jpcc.4c05446","title":"Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells","volume":128,"author":[{"last_name":"Krenz","full_name":"Krenz, Marvin","first_name":"Marvin"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"date_created":"2025-09-18T11:32:33Z","publisher":"American Chemical Society (ACS)","date_updated":"2025-09-18T11:34:21Z","intvolume":" 128","page":"17774-17778","citation":{"apa":"Krenz, M., Sanna, S., Gerstmann, U., & Schmidt, W. G. (2024). Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells. The Journal of Physical Chemistry C, 128(41), 17774–17778. https://doi.org/10.1021/acs.jpcc.4c05446","mla":"Krenz, Marvin, et al. “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells.” The Journal of Physical Chemistry C, vol. 128, no. 41, American Chemical Society (ACS), 2024, pp. 17774–78, doi:10.1021/acs.jpcc.4c05446.","bibtex":"@article{Krenz_Sanna_Gerstmann_Schmidt_2024, title={Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells}, volume={128}, DOI={10.1021/acs.jpcc.4c05446}, number={41}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Krenz, Marvin and Sanna, Simone and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2024}, pages={17774–17778} }","short":"M. Krenz, S. Sanna, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry C 128 (2024) 17774–17778.","ieee":"M. Krenz, S. Sanna, U. Gerstmann, and W. G. Schmidt, “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells,” The Journal of Physical Chemistry C, vol. 128, no. 41, pp. 17774–17778, 2024, doi: 10.1021/acs.jpcc.4c05446.","chicago":"Krenz, Marvin, Simone Sanna, Uwe Gerstmann, and Wolf Gero Schmidt. “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells.” The Journal of Physical Chemistry C 128, no. 41 (2024): 17774–78. https://doi.org/10.1021/acs.jpcc.4c05446.","ama":"Krenz M, Sanna S, Gerstmann U, Schmidt WG. Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells. The Journal of Physical Chemistry C. 2024;128(41):17774-17778. doi:10.1021/acs.jpcc.4c05446"},"year":"2024","issue":"41","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"61357","project":[{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject A11","_id":"166"},{"_id":"168","name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article"},{"date_updated":"2025-12-05T13:39:01Z","publisher":"Wiley","author":[{"first_name":"Maja","full_name":"Groll, Maja","last_name":"Groll"},{"full_name":"Bürger, Julius","id":"46952","last_name":"Bürger","first_name":"Julius"},{"id":"87911","full_name":"Caltzidis, Ioannis","last_name":"Caltzidis","first_name":"Ioannis"},{"first_name":"Klaus D.","id":"85353","full_name":"Jöns, Klaus D.","last_name":"Jöns"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"full_name":"Lindner, Jörg K. N.","id":"20797","last_name":"Lindner","first_name":"Jörg K. N."}],"date_created":"2024-06-24T09:46:25Z","title":"DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging","doi":"10.1002/smll.202311635","publication_identifier":{"issn":["1613-6810","1613-6829"]},"publication_status":"published","year":"2024","citation":{"ieee":"M. Groll et al., “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging,” Small, 2024, doi: 10.1002/smll.202311635.","chicago":"Groll, Maja, Julius Bürger, Ioannis Caltzidis, Klaus D. Jöns, Wolf Gero Schmidt, Uwe Gerstmann, and Jörg K. N. Lindner. “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging.” Small, 2024. https://doi.org/10.1002/smll.202311635.","ama":"Groll M, Bürger J, Caltzidis I, et al. DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging. Small. Published online 2024. doi:10.1002/smll.202311635","mla":"Groll, Maja, et al. “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging.” Small, Wiley, 2024, doi:10.1002/smll.202311635.","short":"M. Groll, J. Bürger, I. Caltzidis, K.D. Jöns, W.G. Schmidt, U. Gerstmann, J.K.N. Lindner, Small (2024).","bibtex":"@article{Groll_Bürger_Caltzidis_Jöns_Schmidt_Gerstmann_Lindner_2024, title={DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging}, DOI={10.1002/smll.202311635}, journal={Small}, publisher={Wiley}, author={Groll, Maja and Bürger, Julius and Caltzidis, Ioannis and Jöns, Klaus D. and Schmidt, Wolf Gero and Gerstmann, Uwe and Lindner, Jörg K. N.}, year={2024} }","apa":"Groll, M., Bürger, J., Caltzidis, I., Jöns, K. D., Schmidt, W. G., Gerstmann, U., & Lindner, J. K. N. (2024). DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging. Small. https://doi.org/10.1002/smll.202311635"},"_id":"54868","project":[{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"642"},{"_id":"286"},{"_id":"429"},{"_id":"230"},{"_id":"27"},{"_id":"35"},{"_id":"169"}],"user_id":"16199","article_type":"original","language":[{"iso":"eng"}],"publication":"Small","type":"journal_article","abstract":[{"text":"AbstractMost properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields influence the optoelectronic properties. In this study, the atomic‐scale electric field and charge density distribution of WSe2 bi‐ and trilayers are revealed using an emerging microscopy technique, differential phase contrast (DPC) imaging in scanning transmission electron microscopy (STEM). For pristine material, a higher positive charge density located at the selenium atomic columns compared to the tungsten atomic columns is obtained and tentatively explained by a coherent scattering effect. Furthermore, the change in the electric field distribution induced by a missing selenium atomic column is investigated. A characteristic electric field distribution in the vicinity of the defect with locally reduced magnitudes compared to the pristine lattice is observed. This effect is accompanied by a considerable inward relaxation of the surrounding lattice, which according to first principles DFT calculation is fully compatible with a missing column of Se atoms. This shows that DPC imaging, as an electric field sensitive technique, provides additional and remarkable information to the otherwise only structural analysis obtained with conventional STEM imaging.","lang":"eng"}],"status":"public"},{"publisher":"IOP Publishing","date_updated":"2025-12-05T13:36:01Z","author":[{"first_name":"Katharina","last_name":"Franzke","full_name":"Franzke, Katharina"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"}],"date_created":"2024-06-24T06:26:02Z","volume":2701,"title":"Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures","doi":"10.1088/1742-6596/2701/1/012094","publication_status":"published","publication_identifier":{"issn":["1742-6588","1742-6596"]},"issue":"1","year":"2024","citation":{"apa":"Franzke, K., Schmidt, W. G., & Gerstmann, U. (2024). Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures. Journal of Physics: Conference Series, 2701(1), Article 012094. https://doi.org/10.1088/1742-6596/2701/1/012094","bibtex":"@article{Franzke_Schmidt_Gerstmann_2024, title={Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures}, volume={2701}, DOI={10.1088/1742-6596/2701/1/012094}, number={1012094}, journal={Journal of Physics: Conference Series}, publisher={IOP Publishing}, author={Franzke, Katharina and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2024} }","short":"K. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 2701 (2024).","mla":"Franzke, Katharina, et al. “Relativistic Calculation of the Orbital Hyperfine Splitting in Complex Microscopic Structures.” Journal of Physics: Conference Series, vol. 2701, no. 1, 012094, IOP Publishing, 2024, doi:10.1088/1742-6596/2701/1/012094.","ieee":"K. Franzke, W. G. Schmidt, and U. Gerstmann, “Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures,” Journal of Physics: Conference Series, vol. 2701, no. 1, Art. no. 012094, 2024, doi: 10.1088/1742-6596/2701/1/012094.","chicago":"Franzke, Katharina, Wolf Gero Schmidt, and Uwe Gerstmann. “Relativistic Calculation of the Orbital Hyperfine Splitting in Complex Microscopic Structures.” Journal of Physics: Conference Series 2701, no. 1 (2024). https://doi.org/10.1088/1742-6596/2701/1/012094.","ama":"Franzke K, Schmidt WG, Gerstmann U. Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures. Journal of Physics: Conference Series. 2024;2701(1). doi:10.1088/1742-6596/2701/1/012094"},"intvolume":" 2701","project":[{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"54856","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"},{"_id":"35"}],"article_number":"012094","language":[{"iso":"eng"}],"type":"journal_article","publication":"Journal of Physics: Conference Series","abstract":[{"text":"Abstract\r\n Theoretical spectroscopy based on double perturbation theory is typically challenged by systems with large orbital hyperfine splitting. Therefore, we here derive a rigorous, non-perturbative scheme starting from Dirac’s equation which allows to calculate the contribution of the orbital HFI for complex structures including heavy atoms with strong spin-orbit coupling (SOC). Using the PAW formalism, the method has been implemented in the software package Quantum ESPRESSO. We show that the ‘orbital part’ actually scales with SOC strength if orbital quenching is hindered by low local symmetry, i.e. in case of dimers or atoms at surfaces. This holds true in particular when the unpaired electron is localized in quasi-atomic p-like orbitals. Here, the orbital part is by far not negligible, but becomes dominant by surpassing the dipolar contribution by a factor of five.","lang":"eng"}],"status":"public"},{"publisher":"American Physical Society (APS)","date_updated":"2025-12-05T13:38:22Z","date_created":"2024-06-24T09:39:42Z","author":[{"last_name":"Krenz","id":"52309","full_name":"Krenz, Marvin","first_name":"Marvin"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"volume":132,"title":"Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface","doi":"10.1103/physrevlett.132.076201","publication_status":"published","publication_identifier":{"issn":["0031-9007","1079-7114"]},"issue":"7","year":"2024","citation":{"apa":"Krenz, M., Gerstmann, U., & Schmidt, W. G. (2024). Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface. Physical Review Letters, 132(7), Article 076201. https://doi.org/10.1103/physrevlett.132.076201","mla":"Krenz, Marvin, et al. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” Physical Review Letters, vol. 132, no. 7, 076201, American Physical Society (APS), 2024, doi:10.1103/physrevlett.132.076201.","bibtex":"@article{Krenz_Gerstmann_Schmidt_2024, title={Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface}, volume={132}, DOI={10.1103/physrevlett.132.076201}, number={7076201}, journal={Physical Review Letters}, publisher={American Physical Society (APS)}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2024} }","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, Physical Review Letters 132 (2024).","ama":"Krenz M, Gerstmann U, Schmidt WG. Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface. Physical Review Letters. 2024;132(7). doi:10.1103/physrevlett.132.076201","ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface,” Physical Review Letters, vol. 132, no. 7, Art. no. 076201, 2024, doi: 10.1103/physrevlett.132.076201.","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” Physical Review Letters 132, no. 7 (2024). https://doi.org/10.1103/physrevlett.132.076201."},"intvolume":" 132","project":[{"_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"54865","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"429"},{"_id":"27"},{"_id":"230"},{"_id":"35"}],"article_number":"076201","language":[{"iso":"eng"}],"type":"journal_article","publication":"Physical Review Letters","status":"public"},{"type":"journal_article","status":"public","department":[{"_id":"169"}],"user_id":"22501","_id":"47997","project":[{"grant_number":"231447078","_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"266","name":"PhoQC: PhoQC: Photonisches Quantencomputing","grant_number":"PROFILNRW-2020-067"}],"funded_apc":"1","article_number":"1423","publication_identifier":{"issn":["2073-4352"]},"publication_status":"published","intvolume":" 13","citation":{"apa":"Neufeld, S., Gerstmann, U., Padberg, L., Eigner, C., Berth, G., Silberhorn, C., Eng, L. M., Schmidt, W. G., & Rüsing, M. (2023). Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals, 13(10), Article 1423. https://doi.org/10.3390/cryst13101423","bibtex":"@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023, title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}, volume={13}, DOI={10.3390/cryst13101423}, number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}, year={2023} }","mla":"Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.","short":"S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).","chicago":"Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals 13, no. 10 (2023). https://doi.org/10.3390/cryst13101423.","ieee":"S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.","ama":"Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423"},"volume":13,"author":[{"last_name":"Neufeld","full_name":"Neufeld, Sergej","first_name":"Sergej"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Laura","id":"40300","full_name":"Padberg, Laura","last_name":"Padberg"},{"orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","id":"13244","full_name":"Eigner, Christof","first_name":"Christof"},{"first_name":"Gerhard","id":"53","full_name":"Berth, Gerhard","last_name":"Berth"},{"first_name":"Christine","last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263"},{"last_name":"Eng","full_name":"Eng, Lukas M.","first_name":"Lukas M."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"full_name":"Rüsing, Michael","id":"22501","orcid":"0000-0003-4682-4577","last_name":"Rüsing","first_name":"Michael"}],"oa":"1","date_updated":"2023-10-11T09:15:58Z","doi":"10.3390/cryst13101423","main_file_link":[{"url":"https://doi.org/10.3390/cryst13101423","open_access":"1"}],"publication":"Crystals","abstract":[{"text":"The crystal family of potassium titanyl phosphate (KTiOPO4) is a promising material group for applications in quantum and nonlinear optics. The fabrication of low-loss optical waveguides, as well as high-grade periodically poled ferroelectric domain structures, requires a profound understanding of the material properties and crystal structure. In this regard, Raman spectroscopy offers the possibility to study and visualize domain structures, strain, defects, and the local stoichiometry, which are all factors impacting device performance. However, the accurate interpretation of Raman spectra and their changes with respect to extrinsic and intrinsic defects requires a thorough assignment of the Raman modes to their respective crystal features, which to date is only partly conducted based on phenomenological modelling. To address this issue, we calculated the phonon spectra of potassium titanyl phosphate and the related compounds rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenate (KTiOAsO4) based on density functional theory and compared them with experimental data. Overall, this allows us to assign various spectral features to eigenmodes of lattice substructures with improved detail compared to previous assignments. Nevertheless, the analysis also shows that not all features of the spectra can unambigiously be explained yet. A possible explanation might be that defects or long range fields not included in the modeling play a crucial rule for the resulting Raman spectrum. In conclusion, this work provides an improved foundation into the vibrational properties in the KTiOPO4 material family.","lang":"eng"}],"language":[{"iso":"eng"}],"keyword":["Inorganic Chemistry","Condensed Matter Physics","General Materials Science","General Chemical Engineering"],"issue":"10","quality_controlled":"1","year":"2023","date_created":"2023-10-11T09:10:53Z","publisher":"MDPI AG","title":"Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family"},{"doi":"10.3390/cryst13101423","title":"Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family","volume":13,"date_created":"2024-06-24T06:15:00Z","author":[{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"first_name":"Laura","last_name":"Padberg","id":"40300","full_name":"Padberg, Laura"},{"first_name":"Christof","last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","full_name":"Eigner, Christof","id":"13244"},{"full_name":"Berth, Gerhard","id":"53","last_name":"Berth","first_name":"Gerhard"},{"last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263","first_name":"Christine"},{"first_name":"Lukas M.","last_name":"Eng","full_name":"Eng, Lukas M."},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"id":"22501","full_name":"Rüsing, Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","first_name":"Michael"}],"publisher":"MDPI AG","date_updated":"2024-06-24T06:30:23Z","intvolume":" 13","citation":{"ama":"Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423","chicago":"Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals 13, no. 10 (2023). https://doi.org/10.3390/cryst13101423.","ieee":"S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.","apa":"Neufeld, S., Gerstmann, U., Padberg, L., Eigner, C., Berth, G., Silberhorn, C., Eng, L. M., Schmidt, W. G., & Rüsing, M. (2023). Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals, 13(10), Article 1423. https://doi.org/10.3390/cryst13101423","mla":"Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.","bibtex":"@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023, title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}, volume={13}, DOI={10.3390/cryst13101423}, number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}, year={2023} }","short":"S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023)."},"year":"2023","issue":"10","publication_identifier":{"issn":["2073-4352"]},"publication_status":"published","language":[{"iso":"eng"}],"article_number":"1423","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"288"},{"_id":"230"},{"_id":"429"}],"user_id":"16199","_id":"54852","project":[{"_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","grant_number":"231447078"}],"status":"public","abstract":[{"lang":"eng","text":"The crystal family of potassium titanyl phosphate (KTiOPO4) is a promising material group for applications in quantum and nonlinear optics. The fabrication of low-loss optical waveguides, as well as high-grade periodically poled ferroelectric domain structures, requires a profound understanding of the material properties and crystal structure. In this regard, Raman spectroscopy offers the possibility to study and visualize domain structures, strain, defects, and the local stoichiometry, which are all factors impacting device performance. However, the accurate interpretation of Raman spectra and their changes with respect to extrinsic and intrinsic defects requires a thorough assignment of the Raman modes to their respective crystal features, which to date is only partly conducted based on phenomenological modelling. To address this issue, we calculated the phonon spectra of potassium titanyl phosphate and the related compounds rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenate (KTiOAsO4) based on density functional theory and compared them with experimental data. Overall, this allows us to assign various spectral features to eigenmodes of lattice substructures with improved detail compared to previous assignments. Nevertheless, the analysis also shows that not all features of the spectra can unambigiously be explained yet. A possible explanation might be that defects or long range fields not included in the modeling play a crucial rule for the resulting Raman spectrum. In conclusion, this work provides an improved foundation into the vibrational properties in the KTiOPO4 material family."}],"publication":"Crystals","type":"journal_article"},{"status":"public","abstract":[{"lang":"eng","text":"Batteries based on heavier alkali ions are considered promising candidates to substitute for current Li-based technologies. In this theoretical study, we characterize the structural properties of a novel material, i.e., F-doped RbTiOPO4 (RbTiPO4F, RTP:F), and discuss aspects of its electrochemical performance in Rb-ion batteries (RIBs) using density functional theory (DFT). According to our calculations, RTP:F is expected to retain the so-called KTiOPO4 (KTP)-type structure, with lattice parameters of 13.236 Å, 6.616 Å, and 10.945 Å. Due to the doping with F, the crystal features eight extra electrons per unit cell, whereby each of these electrons is trapped by one of the surrounding Ti atoms in the cell. Notably, the ground state of the system corresponds to a ferromagnetic spin configuration (i.e., S=4). The deintercalation of Rb leads to the oxidation of the Ti atoms in the cell (i.e., from Ti3+ to Ti4+) and to reduced magnetic moments. The material promises interesting electrochemical properties for the cathode: rather high average voltages above 2.8 V and modest volume shrinkages below 13% even in the fully deintercalated case are predicted."}],"type":"journal_article","publication":"Crystals","language":[{"iso":"eng"}],"article_number":"5","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"project":[{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53","grant_number":"231447078"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168","grant_number":"231447078"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"54854","citation":{"ieee":"A. Bocchini, Y. Xie, W. G. Schmidt, and U. Gerstmann, “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles,” Crystals, vol. 14, no. 1, Art. no. 5, 2023, doi: 10.3390/cryst14010005.","chicago":"Bocchini, Adriana, Yingjie Xie, Wolf Gero Schmidt, and Uwe Gerstmann. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals 14, no. 1 (2023). https://doi.org/10.3390/cryst14010005.","ama":"Bocchini A, Xie Y, Schmidt WG, Gerstmann U. Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. Crystals. 2023;14(1). doi:10.3390/cryst14010005","apa":"Bocchini, A., Xie, Y., Schmidt, W. G., & Gerstmann, U. (2023). Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. Crystals, 14(1), Article 5. https://doi.org/10.3390/cryst14010005","short":"A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023).","bibtex":"@article{Bocchini_Xie_Schmidt_Gerstmann_2023, title={Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles}, volume={14}, DOI={10.3390/cryst14010005}, number={15}, journal={Crystals}, publisher={MDPI AG}, author={Bocchini, Adriana and Xie, Yingjie and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2023} }","mla":"Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no. 1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005."},"intvolume":" 14","year":"2023","issue":"1","publication_status":"published","publication_identifier":{"issn":["2073-4352"]},"doi":"10.3390/cryst14010005","title":"Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles","date_created":"2024-06-24T06:21:04Z","author":[{"first_name":"Adriana","full_name":"Bocchini, Adriana","id":"58349","last_name":"Bocchini","orcid":"0000-0002-2134-3075"},{"full_name":"Xie, Yingjie","last_name":"Xie","first_name":"Yingjie"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"}],"volume":14,"date_updated":"2024-06-24T06:30:13Z","publisher":"MDPI AG"},{"language":[{"iso":"eng"}],"abstract":[{"lang":"eng","text":"The nitrogen-vacancy (NV) centers (NCVSi)− in 4H silicon carbide (SiC) constitute an ensemble of spin S = 1 solid state qubits interacting with the surrounding 14N and 29Si nuclei. As quantum applications based on a polarization transfer from the electron spin to the nuclei require the knowledge of the electron–nuclear interaction parameters, we have used high-frequency (94 GHz) electron–nuclear double resonance spectroscopy combined with first-principles density functional theory to investigate the hyperfine and nuclear quadrupole interactions of the basal and axial NV centers. We observed that the four inequivalent NV configurations (hk, kh, hh, and kk) exhibit different electron–nuclear interaction parameters, suggesting that each NV center may act as a separate optically addressable qubit. Finally, we rationalized the observed differences in terms of distinctions in the local atomic structures of the NV configurations. Thus, our results provide the basic knowledge for an extension of quantum protocols involving the 14N nuclear spin."}],"publication":"Journal of Applied Physics","title":"14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study","publisher":"AIP Publishing","date_created":"2024-06-24T06:18:17Z","year":"2023","issue":"12","_id":"54853","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"27"},{"_id":"230"}],"user_id":"16199","status":"public","type":"journal_article","doi":"10.1063/5.0170099","date_updated":"2024-06-24T06:30:19Z","volume":134,"author":[{"full_name":"Murzakhanov, F. F.","last_name":"Murzakhanov","first_name":"F. F."},{"full_name":"Sadovnikova, M. A.","last_name":"Sadovnikova","first_name":"M. A."},{"last_name":"Mamin","full_name":"Mamin, G. V.","first_name":"G. V."},{"full_name":"Nagalyuk, S. S.","last_name":"Nagalyuk","first_name":"S. S."},{"full_name":"von Bardeleben, H. J.","last_name":"von Bardeleben","first_name":"H. J."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"first_name":"V. A.","last_name":"Soltamov","full_name":"Soltamov, V. A."}],"intvolume":" 134","citation":{"mla":"Murzakhanov, F. F., et al. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics, vol. 134, no. 12, AIP Publishing, 2023, doi:10.1063/5.0170099.","bibtex":"@article{Murzakhanov_Sadovnikova_Mamin_Nagalyuk_von Bardeleben_Schmidt_Biktagirov_Gerstmann_Soltamov_2023, title={14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study}, volume={134}, DOI={10.1063/5.0170099}, number={12}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Murzakhanov, F. F. and Sadovnikova, M. A. and Mamin, G. V. and Nagalyuk, S. S. and von Bardeleben, H. J. and Schmidt, Wolf Gero and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2023} }","short":"F.F. Murzakhanov, M.A. Sadovnikova, G.V. Mamin, S.S. Nagalyuk, H.J. von Bardeleben, W.G. Schmidt, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Journal of Applied Physics 134 (2023).","apa":"Murzakhanov, F. F., Sadovnikova, M. A., Mamin, G. V., Nagalyuk, S. S., von Bardeleben, H. J., Schmidt, W. G., Biktagirov, T., Gerstmann, U., & Soltamov, V. A. (2023). 14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study. Journal of Applied Physics, 134(12). https://doi.org/10.1063/5.0170099","ama":"Murzakhanov FF, Sadovnikova MA, Mamin GV, et al. 14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study. Journal of Applied Physics. 2023;134(12). doi:10.1063/5.0170099","ieee":"F. F. Murzakhanov et al., “14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study,” Journal of Applied Physics, vol. 134, no. 12, 2023, doi: 10.1063/5.0170099.","chicago":"Murzakhanov, F. F., M. A. Sadovnikova, G. V. Mamin, S. S. Nagalyuk, H. J. von Bardeleben, Wolf Gero Schmidt, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics 134, no. 12 (2023). https://doi.org/10.1063/5.0170099."},"publication_identifier":{"issn":["0021-8979","1089-7550"]},"publication_status":"published"},{"publication_status":"accepted","related_material":{"link":[{"url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa","relation":"confirmation"}]},"year":"2023","citation":{"bibtex":"@article{Badalov_Bocchini_Wilhelm_Kozub_Gerstmann_Schmidt, title={Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT}, DOI={10.1088/2053-1591/ace0fa}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Badalov, Sabuhi and Bocchini, Adriana and Wilhelm, Rene and Kozub, A. L. and Gerstmann, Uwe and Schmidt, Wolf Gero} }","short":"S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt, Materials Research Express (n.d.).","mla":"Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing, doi:10.1088/2053-1591/ace0fa.","apa":"Badalov, S., Bocchini, A., Wilhelm, R., Kozub, A. L., Gerstmann, U., & Schmidt, W. G. (n.d.). Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. https://doi.org/10.1088/2053-1591/ace0fa","chicago":"Badalov, Sabuhi, Adriana Bocchini, Rene Wilhelm, A. L. Kozub, Uwe Gerstmann, and Wolf Gero Schmidt. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, n.d. https://doi.org/10.1088/2053-1591/ace0fa.","ieee":"S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.","ama":"Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. doi:10.1088/2053-1591/ace0fa"},"publisher":"IOP Publishing","date_updated":"2023-06-26T09:34:06Z","oa":"1","date_created":"2023-06-26T02:18:11Z","author":[{"id":"78800","full_name":"Badalov, Sabuhi","last_name":"Badalov","orcid":"0000-0002-8481-4161","first_name":"Sabuhi"},{"first_name":"Adriana","full_name":"Bocchini, Adriana","id":"58349","last_name":"Bocchini","orcid":"0000-0002-2134-3075"},{"full_name":"Wilhelm, Rene","last_name":"Wilhelm","first_name":"Rene"},{"first_name":"A. L.","full_name":"Kozub, A. L.","last_name":"Kozub"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"title":"Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT","main_file_link":[{"open_access":"1","url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdf"}],"doi":"10.1088/2053-1591/ace0fa","type":"journal_article","publication":"Materials Research Express","abstract":[{"text":"As a benchmark, the structural, electronic and optical properties of the three main phases of TiO$\\rm{_2}$ crystals have been calculated using Hubbard U correction and hybrid functional methods in density-functional theory. These calculations are compared concerning the available experimental observations on pristine TiO$\\rm{_2}$ crystals. Modified hybrid functionals, particularly the PBE0 functional with 11.4% fraction of exact exchange, are shown to provide highly accurate atomic structures and also accurate electronic structure data, including optical excitation energies. With $\\rm{DFT+U}$, accurate optical spectra are also possible, but only if the Hubbard U is applied on the O $\\rm2p$ electrons exclusively. Furthermore, both methods, the 11.4%-PBE0 hybrid functional and the $\\rm{DFT+U_p}$ scheme have been used to study TiO$\\rm{_2}$ amorphous ultra-thin films, confirming the agreement of the two methods even with respect to small details of the optical spectra. Our results show that the proposed $\\rm{DFT+U_p}$ methodology is computationally efficient, but still accurate. It can be applied to well-ordered TiO$\\rm{_2}$ polymorphs as well as to amorphous TiO$\\rm{_2}$ and will allow for the calculations of complex titania-based structures.","lang":"eng"}],"status":"public","_id":"45764","user_id":"78800","article_type":"original","language":[{"iso":"eng"}],"extern":"1"},{"year":"2023","citation":{"apa":"Eigner, C., Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., & Silberhorn, C. (2023). Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance. CLEO 2023. https://doi.org/10.1364/cleo_at.2023.jw2a.57","bibtex":"@inproceedings{Eigner_Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_2023, title={Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance}, DOI={10.1364/cleo_at.2023.jw2a.57}, booktitle={CLEO 2023}, publisher={Optica Publishing Group}, author={Eigner, Christof and Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine}, year={2023} }","mla":"Eigner, Christof, et al. “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance.” CLEO 2023, Optica Publishing Group, 2023, doi:10.1364/cleo_at.2023.jw2a.57.","short":"C. Eigner, L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, in: CLEO 2023, Optica Publishing Group, 2023.","ieee":"C. Eigner et al., “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance,” 2023, doi: 10.1364/cleo_at.2023.jw2a.57.","chicago":"Eigner, Christof, Laura Padberg, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, and Christine Silberhorn. “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance.” In CLEO 2023. Optica Publishing Group, 2023. https://doi.org/10.1364/cleo_at.2023.jw2a.57.","ama":"Eigner C, Padberg L, Quiring V, et al. Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance. In: CLEO 2023. Optica Publishing Group; 2023. doi:10.1364/cleo_at.2023.jw2a.57"},"publication_status":"published","title":"Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance","doi":"10.1364/cleo_at.2023.jw2a.57","date_updated":"2025-09-18T12:08:56Z","publisher":"Optica Publishing Group","date_created":"2025-09-18T12:06:19Z","author":[{"last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","id":"13244","full_name":"Eigner, Christof","first_name":"Christof"},{"full_name":"Padberg, Laura","id":"40300","last_name":"Padberg","first_name":"Laura"},{"first_name":"Viktor","last_name":"Quiring","full_name":"Quiring, Viktor"},{"full_name":"Bocchini, Adriana","id":"58349","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"first_name":"Matteo","last_name":"Santandrea","orcid":"0000-0001-5718-358X","full_name":"Santandrea, Matteo","id":"55095"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Christine","last_name":"Silberhorn","id":"26263","full_name":"Silberhorn, Christine"}],"abstract":[{"lang":"eng","text":"We study the interaction of gray tracking and DC ionic conductivity in Potassium Titanyl Phosphate (KTiOPO4, KTP) and present a novel way to reduce conductivity via a potassium nitrate treatment improving the device quality."}],"status":"public","type":"conference","publication":"CLEO 2023","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"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":"54","name":"TRR 142 - Project Area A"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"168","name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"name":"TRR 142 - Subproject A11","_id":"166"}],"_id":"61362","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"288"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}]},{"issue":"2","year":"2022","date_created":"2024-06-24T05:59:11Z","publisher":"Wiley","title":"Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons","publication":"physica status solidi (b)","abstract":[{"text":"The third‐order susceptibility of lithium niobate (LiNbO3) is calculated within a Berry‐phase formulation of the dynamical polarization based on the electronic structure obtained within density‐functional theory (DFT). Maximum values of the order of  m V are calculated for photon energies between 1.2 and 2 eV, i.e., in the lower half of the optical bandgap of lithium niobate. Both free and bound electron (bi)polarons are found to lead to a remarkable enhancement of the third‐order susceptibility for photon energies below 1 eV.","lang":"eng"}],"language":[{"iso":"eng"}],"publication_identifier":{"issn":["0370-1972","1521-3951"]},"publication_status":"published","intvolume":" 260","citation":{"ama":"Kozub AL, Gerstmann U, Schmidt WG. Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons. physica status solidi (b). 2022;260(2). doi:10.1002/pssb.202200453","ieee":"A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons,” physica status solidi (b), vol. 260, no. 2, 2022, doi: 10.1002/pssb.202200453.","chicago":"Kozub, Agnieszka L., Uwe Gerstmann, and Wolf Gero Schmidt. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b) 260, no. 2 (2022). https://doi.org/10.1002/pssb.202200453.","bibtex":"@article{Kozub_Gerstmann_Schmidt_2022, title={Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons}, volume={260}, DOI={10.1002/pssb.202200453}, number={2}, journal={physica status solidi (b)}, publisher={Wiley}, author={Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022} }","mla":"Kozub, Agnieszka L., et al. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b), vol. 260, no. 2, Wiley, 2022, doi:10.1002/pssb.202200453.","short":"A.L. Kozub, U. Gerstmann, W.G. Schmidt, Physica Status Solidi (b) 260 (2022).","apa":"Kozub, A. L., Gerstmann, U., & Schmidt, W. G. (2022). Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons. Physica Status Solidi (b), 260(2). https://doi.org/10.1002/pssb.202200453"},"volume":260,"author":[{"first_name":"Agnieszka L.","full_name":"Kozub, Agnieszka L.","last_name":"Kozub"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_updated":"2024-06-24T06:02:58Z","doi":"10.1002/pssb.202200453","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"user_id":"16199","_id":"54849","project":[{"grant_number":"231447078","_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"year":"2022","page":"480","intvolume":" 128","citation":{"ama":"Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate from ab initio molecular dynamics. Applied Physics A. 2022;128:480. doi:10.1007/s00339-022-05577-y","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A 128 (2022): 480. https://doi.org/10.1007/s00339-022-05577-y.","ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128, p. 480, 2022, doi: 10.1007/s00339-022-05577-y.","apa":"Krenz, M., Gerstmann, U., & Schmidt, W. G. (2022). Bound polaron formation in lithium niobate from ab initio molecular dynamics. Applied Physics A, 128, 480. https://doi.org/10.1007/s00339-022-05577-y","mla":"Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A, vol. 128, Springer Science and Business Media LLC, 2022, p. 480, doi:10.1007/s00339-022-05577-y.","bibtex":"@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={10.1007/s00339-022-05577-y}, journal={Applied Physics A}, publisher={Springer Science and Business Media LLC}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={480} }","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480."},"publication_identifier":{"issn":["0947-8396","1432-0630"]},"publication_status":"published","title":"Bound polaron formation in lithium niobate from ab initio molecular dynamics","doi":"10.1007/s00339-022-05577-y","date_updated":"2023-04-21T11:06:37Z","publisher":"Springer Science and Business Media LLC","volume":128,"author":[{"last_name":"Krenz","id":"52309","full_name":"Krenz, Marvin","first_name":"Marvin"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_created":"2023-01-20T11:18:44Z","abstract":[{"text":"AbstractPolarons influence decisively the performance of lithium niobate for optical applications. In this work, the formation of (defect) bound polarons in lithium niobate is studied by ab initio molecular dynamics. The calculations show a broad scatter of polaron formation times. Rising temperature increases the share of trajectories with long formation times, which leads to an overall increase of the average formation time with temperature. However, even at elevated temperatures, the average formation time does not exceed the value of 100 femtoseconds, i.e., a value close to the time measured for free, i.e., self-trapped polarons. Analyzing individual trajectories, it is found that the time required for the structural relaxation of the polarons depends sensitively on the excitation of the lithium niobate high-frequency phonon modes and their phase relation.","lang":"eng"}],"status":"public","publication":"Applied Physics A","type":"journal_article","keyword":["General Materials Science","General Chemistry"],"language":[{"iso":"eng"}],"_id":"37711","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"171"},{"language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"288"},{"_id":"623"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"171","_id":"33484","project":[{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"status":"public","abstract":[{"text":"We study the DC conductivity in potassium titanyl phosphate (KTiOPO4, KTP) and its isomorphs KTiOAsO4 (KTA) and Rb1%K99%TiOPO4 (RKTP) and introduce a method by which to reduce the overall ionic conductivity in KTP by a potassium nitrate treatment. Furthermore, we create so-called gray tracking in KTP and investigate the ionic conductivity in theses areas. A local unintended reduction of the ionic conductivity is observed in the gray-tracked regions, which also induce additional optical absorption in the material. We show that a thermal treatment in an oxygen-rich atmosphere removes the gray tracking and brings the ionic conductivity as well as the optical transmission back to the original level. These studies can help to choose the best material and treatment for specific applications.","lang":"eng"}],"publication":"Crystals","type":"journal_article","doi":"10.3390/cryst12101359","main_file_link":[{"open_access":"1"}],"title":"DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking","volume":12,"date_created":"2022-09-26T13:12:48Z","author":[{"last_name":"Padberg","full_name":"Padberg, Laura","id":"40300","first_name":"Laura"},{"first_name":"Viktor","last_name":"Quiring","full_name":"Quiring, Viktor"},{"orcid":"0000-0002-2134-3075","last_name":"Bocchini","id":"58349","full_name":"Bocchini, Adriana","first_name":"Adriana"},{"orcid":"0000-0001-5718-358X","last_name":"Santandrea","id":"55095","full_name":"Santandrea, Matteo","first_name":"Matteo"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Christine","last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263"},{"first_name":"Christof","id":"13244","full_name":"Eigner, Christof","last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083"}],"date_updated":"2023-04-21T11:07:11Z","oa":"1","page":"1359","intvolume":" 12","citation":{"chicago":"Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals 12 (2022): 1359. https://doi.org/10.3390/cryst12101359.","ieee":"L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals, vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359.","ama":"Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359","short":"L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.","bibtex":"@article{Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_Eigner_2022, title={DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking}, volume={12}, DOI={10.3390/cryst12101359}, journal={Crystals}, author={Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine and Eigner, Christof}, year={2022}, pages={1359} }","mla":"Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals, vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.","apa":"Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., Silberhorn, C., & Eigner, C. (2022). DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals, 12, 1359. https://doi.org/10.3390/cryst12101359"},"year":"2022","publication_identifier":{"issn":["2073-4352"]}}]