[{"language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"569"},{"_id":"170"},{"_id":"293"},{"_id":"35"},{"_id":"34"},{"_id":"61"},{"_id":"230"},{"_id":"623"},{"_id":"429"}],"project":[{"_id":"168","name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"56","name":"TRR 142 - Project Area C"},{"_id":"174","name":"TRR 142 ; TP: C10: Erzeugung und Charakterisierung von Quantenlicht in nichtlinearen Systemen: Eine theoretische Analyse"}],"_id":"64877","status":"public","type":"journal_article","publication":"arXiv","doi":"10.48550/ARXIV.2603.01656","title":"Gain-induced spectral non-degeneracy in type-II parametric down-conversion","author":[{"first_name":"Behnood","last_name":"Taheri","full_name":"Taheri, Behnood"},{"id":"98502","full_name":"Kopylov, Denis","last_name":"Kopylov","first_name":"Denis"},{"id":"48077","full_name":"Hammer, Manfred","last_name":"Hammer","orcid":"0000-0002-6331-9348","first_name":"Manfred"},{"first_name":"Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072","id":"344","full_name":"Meier, Torsten"},{"first_name":"Jens","id":"158","full_name":"Förstner, Jens","last_name":"Förstner","orcid":"0000-0001-7059-9862"},{"full_name":"Sharapova, Polina R.","id":"60286","last_name":"Sharapova","first_name":"Polina R."}],"date_created":"2026-03-10T15:37:22Z","date_updated":"2026-03-10T15:41:18Z","citation":{"ieee":"B. Taheri, D. Kopylov, M. Hammer, T. Meier, J. Förstner, and P. R. Sharapova, “Gain-induced spectral non-degeneracy in type-II parametric down-conversion,” arXiv, 2026, doi: 10.48550/ARXIV.2603.01656.","chicago":"Taheri, Behnood, Denis Kopylov, Manfred Hammer, Torsten Meier, Jens Förstner, and Polina R. Sharapova. “Gain-Induced Spectral Non-Degeneracy in Type-II Parametric down-Conversion.” ArXiv, 2026. https://doi.org/10.48550/ARXIV.2603.01656.","ama":"Taheri B, Kopylov D, Hammer M, Meier T, Förstner J, Sharapova PR. Gain-induced spectral non-degeneracy in type-II parametric down-conversion. arXiv. Published online 2026. doi:10.48550/ARXIV.2603.01656","mla":"Taheri, Behnood, et al. “Gain-Induced Spectral Non-Degeneracy in Type-II Parametric down-Conversion.” ArXiv, 2026, doi:10.48550/ARXIV.2603.01656.","bibtex":"@article{Taheri_Kopylov_Hammer_Meier_Förstner_Sharapova_2026, title={Gain-induced spectral non-degeneracy in type-II parametric down-conversion}, DOI={10.48550/ARXIV.2603.01656}, journal={arXiv}, author={Taheri, Behnood and Kopylov, Denis and Hammer, Manfred and Meier, Torsten and Förstner, Jens and Sharapova, Polina R.}, year={2026} }","short":"B. Taheri, D. Kopylov, M. Hammer, T. Meier, J. Förstner, P.R. Sharapova, ArXiv (2026).","apa":"Taheri, B., Kopylov, D., Hammer, M., Meier, T., Förstner, J., & Sharapova, P. R. (2026). Gain-induced spectral non-degeneracy in type-II parametric down-conversion. ArXiv. https://doi.org/10.48550/ARXIV.2603.01656"},"year":"2026"},{"citation":{"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} }","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","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.","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.","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"},"intvolume":" 111","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.111.104103","date_updated":"2025-07-09T09:30:31Z","author":[{"full_name":"Bocchini, Adriana","id":"58349","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"volume":111,"status":"public","type":"journal_article","article_number":"104103","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","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"_id":"60565","user_id":"16199","department":[{"_id":"15"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"27"}],"year":"2025","issue":"10","title":"Microscopic origin of gray tracks in KTiOPO4","publisher":"American Physical Society (APS)","date_created":"2025-07-09T08:58:32Z","publication":"Physical Review B","language":[{"iso":"eng"}]},{"publication_status":"published","publication_identifier":{"issn":["2055-6756","2055-6764"]},"citation":{"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} }","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.","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.","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","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.","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."},"page":"537-548","intvolume":" 10","date_updated":"2025-07-09T14:04:39Z","author":[{"first_name":"Vasanthan","id":"103814","full_name":"Devaraj, Vasanthan","last_name":"Devaraj"},{"orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado","id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","first_name":"Isaac Azahel"},{"full_name":"Lee, Jong-Min","last_name":"Lee","first_name":"Jong-Min"},{"last_name":"Oh","full_name":"Oh, Jin-Woo","first_name":"Jin-Woo"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"full_name":"Zentgraf, Thomas","id":"30525","orcid":"0000-0002-8662-1101","last_name":"Zentgraf","first_name":"Thomas"}],"volume":10,"doi":"10.1039/d4nh00546e","type":"journal_article","status":"public","project":[{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53","grant_number":"231447078"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168","grant_number":"231447078"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"Hochleistungsrechner Noctua in Paderborn","_id":"445","grant_number":"367360193"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"58642","user_id":"16199","department":[{"_id":"15"},{"_id":"230"},{"_id":"289"},{"_id":"623"},{"_id":"35"},{"_id":"295"},{"_id":"170"},{"_id":"429"},{"_id":"27"}],"article_type":"original","quality_controlled":"1","year":"2025","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","publication":"Nanoscale Horizons","abstract":[{"lang":"eng","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."}],"language":[{"iso":"eng"}]},{"doi":"10.1002/admi.202500463","title":"Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface","volume":12,"date_created":"2025-09-18T11:03:16Z","author":[{"full_name":"Diederich, Jonathan","last_name":"Diederich","first_name":"Jonathan"},{"first_name":"Agnieszka","full_name":"Paszuk, Agnieszka","last_name":"Paszuk"},{"id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado","first_name":"Isaac Azahel"},{"full_name":"Krenz, Marvin","last_name":"Krenz","first_name":"Marvin"},{"first_name":"Mohammad Amin","full_name":"Zare Pour, Mohammad Amin","last_name":"Zare Pour"},{"first_name":"Diwakar Suresh","full_name":"Babu, Diwakar Suresh","last_name":"Babu"},{"full_name":"Velazquez Rojas, Jennifer","last_name":"Velazquez Rojas","first_name":"Jennifer"},{"first_name":"Christian","last_name":"Höhn","full_name":"Höhn, Christian"},{"full_name":"Gao, Yuying","last_name":"Gao","first_name":"Yuying"},{"first_name":"Klaus","last_name":"Schwarzburg","full_name":"Schwarzburg, Klaus"},{"first_name":"David","last_name":"Ostheimer","full_name":"Ostheimer, David"},{"first_name":"Rainer","full_name":"Eichberger, Rainer","last_name":"Eichberger"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"first_name":"Thomas","last_name":"Hannappel","full_name":"Hannappel, Thomas"},{"last_name":"de Krol","full_name":"de Krol, Roel van","first_name":"Roel van"},{"first_name":"Dennis","full_name":"Friedrich, Dennis","last_name":"Friedrich"}],"publisher":"Wiley","date_updated":"2025-09-18T11:06:59Z","intvolume":" 12","citation":{"apa":"Diederich, J., Paszuk, A., Ruiz Alvarado, I. A., Krenz, M., Zare Pour, M. A., Babu, D. S., Velazquez Rojas, J., Höhn, C., Gao, Y., Schwarzburg, K., Ostheimer, D., Eichberger, R., Schmidt, W. G., Hannappel, T., de Krol, R. van, & Friedrich, D. (2025). Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface. Advanced Materials Interfaces, 12(16), Article e00463. https://doi.org/10.1002/admi.202500463","mla":"Diederich, Jonathan, et al. “Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface.” Advanced Materials Interfaces, vol. 12, no. 16, e00463, Wiley, 2025, doi:10.1002/admi.202500463.","short":"J. Diederich, A. Paszuk, I.A. Ruiz Alvarado, M. Krenz, M.A. Zare Pour, D.S. Babu, J. Velazquez Rojas, C. Höhn, Y. Gao, K. Schwarzburg, D. Ostheimer, R. Eichberger, W.G. Schmidt, T. Hannappel, R. van de Krol, D. Friedrich, Advanced Materials Interfaces 12 (2025).","bibtex":"@article{Diederich_Paszuk_Ruiz Alvarado_Krenz_Zare Pour_Babu_Velazquez Rojas_Höhn_Gao_Schwarzburg_et al._2025, title={Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface}, volume={12}, DOI={10.1002/admi.202500463}, number={16e00463}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Diederich, Jonathan and Paszuk, Agnieszka and Ruiz Alvarado, Isaac Azahel and Krenz, Marvin and Zare Pour, Mohammad Amin and Babu, Diwakar Suresh and Velazquez Rojas, Jennifer and Höhn, Christian and Gao, Yuying and Schwarzburg, Klaus and et al.}, year={2025} }","ama":"Diederich J, Paszuk A, Ruiz Alvarado IA, et al. Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface. Advanced Materials Interfaces. 2025;12(16). doi:10.1002/admi.202500463","ieee":"J. Diederich et al., “Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface,” Advanced Materials Interfaces, vol. 12, no. 16, Art. no. e00463, 2025, doi: 10.1002/admi.202500463.","chicago":"Diederich, Jonathan, Agnieszka Paszuk, Isaac Azahel Ruiz Alvarado, Marvin Krenz, Mohammad Amin Zare Pour, Diwakar Suresh Babu, Jennifer Velazquez Rojas, et al. “Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface.” Advanced Materials Interfaces 12, no. 16 (2025). https://doi.org/10.1002/admi.202500463."},"year":"2025","issue":"16","publication_identifier":{"issn":["2196-7350","2196-7350"]},"publication_status":"published","language":[{"iso":"eng"}],"article_number":"e00463","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"user_id":"16199","_id":"61351","project":[{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_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","abstract":[{"text":"AbstractThe interaction of water molecules with semiconductor surfaces is relevant to various optoelectronic phenomena and physicochemical processes. Despite advances in fundamental understanding of water‐exposed surfaces, the detailed time‐ and energy‐resolved behavior of excited electrons remains largely unexplored. Here, the effects of water exposure on the near‐surface electron dynamics of phosphorus‐terminated p(2×2)/c(4×2)‐reconstructed indium phosphide (100) (P‐rich InP) are studied experimentally and matched to theoretical calculations. The P‐rich InP surface, consisting of H‐passivated P‐dimers, serves as a model for other P‐containing III‐V semiconductors such as gallium phosphide (GaP) or aluminum indium phosphide (AlInP). Electron dynamics near the surface are probed with femtosecond resolution using time‐resolved two‐photon photoemission (tr‐2PPE), a pump‐probe spectroscopic technique. Pulsed water exposure preserves electronic states and significantly increases lifetimes at the conduction band minimum (CBM). Density‐functional theory (DFT) calculations attribute these findings to suppression of surface vibrational modes in the top P‐layer by water exposure, reducing electronic transition probabilities of near‐band‐gap surface states. The results suggest that many near‐surface state lifetimes reported in ultra‐high vacuum may change significantly upon electrolyte exposure. These states may thus contribute more strongly to surface reactions than traditionally assumed. Demonstrating this effect for the technologically relevant P‐rich InP surface opens new opportunities in this underexplored area of surface electrochemistry.","lang":"eng"}],"publication":"Advanced Materials Interfaces","type":"journal_article"},{"publisher":"Royal Society of Chemistry (RSC)","date_created":"2025-09-18T11:23:25Z","title":"Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters","issue":"11","year":"2025","language":[{"iso":"eng"}],"publication":"Nanoscale","abstract":[{"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.","lang":"eng"}],"date_updated":"2025-09-18T11:26:23Z","volume":17,"author":[{"last_name":"Biktagirov","id":"65612","full_name":"Biktagirov, Timur","first_name":"Timur"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"doi":"10.1039/d4nr03904a","publication_identifier":{"issn":["2040-3364","2040-3372"]},"publication_status":"published","page":"6884-6891","intvolume":" 17","citation":{"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","short":"T. Biktagirov, U. Gerstmann, W.G. Schmidt, Nanoscale 17 (2025) 6884–6891.","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.","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} }","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","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."},"_id":"61356","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"name":"TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"168","name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"166","name":"TRR 142 - Subproject A11"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"user_id":"16199","type":"journal_article","status":"public"},{"publication":"Surface Science","type":"journal_article","status":"public","_id":"60568","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_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"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"department":[{"_id":"15"},{"_id":"2"},{"_id":"230"},{"_id":"295"},{"_id":"790"},{"_id":"302"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"27"}],"user_id":"16199","article_number":"122776","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0039-6028"]},"publication_status":"published","year":"2025","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","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.","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.","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"},"oa":"1","publisher":"Elsevier BV","date_updated":"2025-12-05T13:34:10Z","volume":760,"author":[{"full_name":"Bocchini, Adriana","id":"58349","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"last_name":"Kollmann","full_name":"Kollmann, S.","first_name":"S."},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"Guido","last_name":"Grundmeier","id":"194","full_name":"Grundmeier, Guido"}],"date_created":"2025-07-09T09:23:04Z","title":"Phosphonic acid adsorption on α-Bi2O3 surfaces","doi":"10.1016/j.susc.2025.122776","main_file_link":[{"url":"https://doi.org/10.1016/j.susc.2025.122776","open_access":"1"}]},{"language":[{"iso":"eng"}],"ddc":["530"],"publication":"Physical Review Materials","file":[{"date_updated":"2025-07-10T06:43:34Z","creator":"adrianab","date_created":"2025-07-09T09:18:45Z","file_size":4175120,"file_name":"Mg_dopants_LN_PRM.pdf","access_level":"open_access","file_id":"60567","content_type":"application/pdf","relation":"main_file"}],"date_created":"2025-07-09T09:13:24Z","publisher":"American Physical Society (APS)","title":"Mg dopants in lithium niobate: Defect models and impact on domain inversion","issue":"7","year":"2025","user_id":"22501","department":[{"_id":"15"},{"_id":"623"},{"_id":"295"},{"_id":"790"},{"_id":"288"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"169"},{"_id":"27"}],"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"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"_id":"60566","file_date_updated":"2025-07-10T06:43:34Z","article_number":"074402","type":"journal_article","status":"public","author":[{"first_name":"Adriana","full_name":"Bocchini, Adriana","id":"58349","orcid":"0000-0002-2134-3075","last_name":"Bocchini"},{"first_name":"Michael","id":"22501","full_name":"Rüsing, Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577"},{"last_name":"Bollmers","id":"61375","full_name":"Bollmers, Laura","first_name":"Laura"},{"last_name":"Lengeling","full_name":"Lengeling, Sebastian","id":"44373","first_name":"Sebastian"},{"first_name":"Philipp","last_name":"Mues","orcid":"0000-0003-0643-7636","full_name":"Mues, Philipp","id":"49772"},{"last_name":"Padberg","id":"40300","full_name":"Padberg, Laura","first_name":"Laura"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Christine","full_name":"Silberhorn, Christine","id":"26263","last_name":"Silberhorn"},{"first_name":"Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","full_name":"Eigner, Christof","id":"13244"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"volume":9,"date_updated":"2026-03-17T17:50:06Z","oa":"1","main_file_link":[{"url":"https://link.aps.org/doi/10.1103/5wz1-bjyr","open_access":"1"}],"doi":"10.1103/5wz1-bjyr","publication_status":"published","publication_identifier":{"issn":["2475-9953"]},"has_accepted_license":"1","citation":{"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.","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} }","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.","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).","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","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"},"intvolume":" 9"},{"issue":"15","publication_status":"published","publication_identifier":{"issn":["0003-6951","1077-3118"]},"citation":{"ieee":"L. Bollmers et al., “Surface-near domain engineering in multi-domain x-cut lithium niobate tantalate mixed crystals,” Applied Physics Letters, vol. 125, no. 15, 2024, doi: 10.1063/5.0210972.","chicago":"Bollmers, Laura, Tobias Babai-Hemati, Boris Koppitz, Christof Eigner, Laura Padberg, Michael Rüsing, Lukas M. Eng, and Christine Silberhorn. “Surface-near Domain Engineering in Multi-Domain x-Cut Lithium Niobate Tantalate Mixed Crystals.” Applied Physics Letters 125, no. 15 (2024). https://doi.org/10.1063/5.0210972.","ama":"Bollmers L, Babai-Hemati T, Koppitz B, et al. Surface-near domain engineering in multi-domain x-cut lithium niobate tantalate mixed crystals. Applied Physics Letters. 2024;125(15). doi:10.1063/5.0210972","bibtex":"@article{Bollmers_Babai-Hemati_Koppitz_Eigner_Padberg_Rüsing_Eng_Silberhorn_2024, title={Surface-near domain engineering in multi-domain x-cut lithium niobate tantalate mixed crystals}, volume={125}, DOI={10.1063/5.0210972}, number={15}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Bollmers, Laura and Babai-Hemati, Tobias and Koppitz, Boris and Eigner, Christof and Padberg, Laura and Rüsing, Michael and Eng, Lukas M. and Silberhorn, Christine}, year={2024} }","short":"L. Bollmers, T. Babai-Hemati, B. Koppitz, C. Eigner, L. Padberg, M. Rüsing, L.M. Eng, C. Silberhorn, Applied Physics Letters 125 (2024).","mla":"Bollmers, Laura, et al. “Surface-near Domain Engineering in Multi-Domain x-Cut Lithium Niobate Tantalate Mixed Crystals.” Applied Physics Letters, vol. 125, no. 15, AIP Publishing, 2024, doi:10.1063/5.0210972.","apa":"Bollmers, L., Babai-Hemati, T., Koppitz, B., Eigner, C., Padberg, L., Rüsing, M., Eng, L. M., & Silberhorn, C. (2024). Surface-near domain engineering in multi-domain x-cut lithium niobate tantalate mixed crystals. Applied Physics Letters, 125(15). https://doi.org/10.1063/5.0210972"},"intvolume":" 125","year":"2024","author":[{"full_name":"Bollmers, Laura","id":"61375","last_name":"Bollmers","first_name":"Laura"},{"last_name":"Babai-Hemati","full_name":"Babai-Hemati, Tobias","first_name":"Tobias"},{"first_name":"Boris","full_name":"Koppitz, Boris","last_name":"Koppitz"},{"first_name":"Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","full_name":"Eigner, Christof","id":"13244"},{"first_name":"Laura","last_name":"Padberg","full_name":"Padberg, Laura","id":"40300"},{"first_name":"Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","full_name":"Rüsing, Michael","id":"22501"},{"last_name":"Eng","full_name":"Eng, Lukas M.","first_name":"Lukas M."},{"first_name":"Christine","last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263"}],"date_created":"2024-11-13T08:06:59Z","volume":125,"date_updated":"2024-11-15T09:15:08Z","publisher":"AIP Publishing","doi":"10.1063/5.0210972","title":"Surface-near domain engineering in multi-domain x-cut lithium niobate tantalate mixed crystals","type":"journal_article","publication":"Applied Physics Letters","status":"public","abstract":[{"text":"Lithium niobate and lithium tantalate are among the most widespread materials for nonlinear, integrated photonics. Mixed crystals with arbitrary Nb–Ta ratios provide an additional degree of freedom to not only tune materials properties, such as the birefringence but also leverage the advantages of the singular compounds, for example, by combining the thermal stability of lithium tantalate with the larger nonlinear or piezoelectric constants of lithium niobate. Periodic poling allows to achieve phase-matching independent of waveguide geometry and is, therefore, one of the commonly used methods in integrated nonlinear optics. For mixed crystals, periodic poling has been challenging so far due to the lack of homogeneous, mono-domain crystals, which severely inhibit domain growth and nucleation. In this work, we investigate surface-near (&lt;1μm depth) domain inversion on x-cut lithium niobate tantalate mixed crystals via electric field poling and lithographically structured electrodes. We find that naturally occurring head-to-head or tail-to-tail domain walls in the as-grown crystal inhibit domain inversion at a larger scale. However, periodic poling is possible if the gap size between the poling electrodes is of the same order of magnitude or smaller than the average size of naturally occurring domains. This work provides the basis for the nonlinear optical application of lithium niobate tantalate mixed crystals.","lang":"eng"}],"user_id":"61375","department":[{"_id":"15"},{"_id":"623"},{"_id":"230"},{"_id":"288"}],"project":[{"grant_number":"231447078","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"}],"_id":"57028","language":[{"iso":"eng"}]},{"title":"Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells","doi":"10.1021/acs.jpcc.4c05446","date_updated":"2025-09-18T11:34:21Z","publisher":"American Chemical Society (ACS)","volume":128,"date_created":"2025-09-18T11:32:33Z","author":[{"first_name":"Marvin","full_name":"Krenz, Marvin","last_name":"Krenz"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"year":"2024","page":"17774-17778","intvolume":" 128","citation":{"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","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","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.","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."},"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","issue":"41","language":[{"iso":"eng"}],"_id":"61357","project":[{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"_id":"54","name":"TRR 142 - Project Area A"},{"name":"TRR 142 - Project Area B","_id":"55"},{"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"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article"},{"issue":"7","publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","intvolume":" 37","citation":{"apa":"Ruiz Alvarado, I. A., Dreßler, C., & Schmidt, W. G. (2024). Band alignment at InP/TiO2 interfaces from density-functional theory. Journal of Physics: Condensed Matter, 37(7), Article 075001. https://doi.org/10.1088/1361-648x/ad9725","short":"I.A. Ruiz Alvarado, C. Dreßler, W.G. Schmidt, Journal of Physics: Condensed Matter 37 (2024).","bibtex":"@article{Ruiz Alvarado_Dreßler_Schmidt_2024, title={Band alignment at InP/TiO2 interfaces from density-functional theory}, volume={37}, DOI={10.1088/1361-648x/ad9725}, number={7075001}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Ruiz Alvarado, Isaac Azahel and Dreßler, Christian and Schmidt, Wolf Gero}, year={2024} }","mla":"Ruiz Alvarado, Isaac Azahel, et al. “Band Alignment at InP/TiO2 Interfaces from Density-Functional Theory.” Journal of Physics: Condensed Matter, vol. 37, no. 7, 075001, IOP Publishing, 2024, doi:10.1088/1361-648x/ad9725.","chicago":"Ruiz Alvarado, Isaac Azahel, Christian Dreßler, and Wolf Gero Schmidt. “Band Alignment at InP/TiO2 Interfaces from Density-Functional Theory.” Journal of Physics: Condensed Matter 37, no. 7 (2024). https://doi.org/10.1088/1361-648x/ad9725.","ieee":"I. A. Ruiz Alvarado, C. Dreßler, and W. G. Schmidt, “Band alignment at InP/TiO2 interfaces from density-functional theory,” Journal of Physics: Condensed Matter, vol. 37, no. 7, Art. no. 075001, 2024, doi: 10.1088/1361-648x/ad9725.","ama":"Ruiz Alvarado IA, Dreßler C, Schmidt WG. Band alignment at InP/TiO2 interfaces from density-functional theory. Journal of Physics: Condensed Matter. 2024;37(7). doi:10.1088/1361-648x/ad9725"},"year":"2024","volume":37,"date_created":"2025-07-09T13:40:51Z","author":[{"full_name":"Ruiz Alvarado, Isaac Azahel","id":"79462","last_name":"Ruiz Alvarado","orcid":"0000-0002-4710-1170","first_name":"Isaac Azahel"},{"first_name":"Christian","full_name":"Dreßler, Christian","last_name":"Dreßler"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"publisher":"IOP Publishing","date_updated":"2025-12-05T13:35:44Z","doi":"10.1088/1361-648x/ad9725","title":"Band alignment at InP/TiO2 interfaces from density-functional theory","publication":"Journal of Physics: Condensed Matter","type":"journal_article","status":"public","abstract":[{"text":"Abstract\r\n The natural band alignments between indium phosphide and the main dioxides of titanium, i.e. rutile, anatase, and brookite as well as amorphous titania are calculated from the branch-point energies of the respective materials. Irrespective of the titania polymorph considered, type-I band alignment is predicted. This may change, however, in dependence on the microscopic interface structure: supercell calculations for amorphous titania grown on P-rich InP(001) surfaces result in a titania conduction band that nearly aligns with that of InP. Depending on the interface specifics, both type-I band and type-II band alignments are observed in the simulations. This agrees with recent experimental findings.","lang":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"27"},{"_id":"35"}],"user_id":"16199","_id":"60581","project":[{"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 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"}],"language":[{"iso":"eng"}],"article_number":"075001"},{"_id":"54868","project":[{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"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":[{"lang":"eng","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."}],"status":"public","publisher":"Wiley","date_updated":"2025-12-05T13:39:01Z","author":[{"last_name":"Groll","full_name":"Groll, Maja","first_name":"Maja"},{"last_name":"Bürger","id":"46952","full_name":"Bürger, Julius","first_name":"Julius"},{"first_name":"Ioannis","id":"87911","full_name":"Caltzidis, Ioannis","last_name":"Caltzidis"},{"full_name":"Jöns, Klaus D.","id":"85353","last_name":"Jöns","first_name":"Klaus D."},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Jörg K. N.","last_name":"Lindner","id":"20797","full_name":"Lindner, 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":{"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} }","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).","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","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","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."}},{"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","project":[{"_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_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"}],"publication_status":"published","publication_identifier":{"issn":["1742-6588","1742-6596"]},"issue":"1","year":"2024","citation":{"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.","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.","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","short":"K. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 2701 (2024).","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} }","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.","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"},"intvolume":" 2701","publisher":"IOP Publishing","date_updated":"2025-12-05T13:36:01Z","date_created":"2024-06-24T06:26:02Z","author":[{"last_name":"Franzke","full_name":"Franzke, Katharina","first_name":"Katharina"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"}],"volume":2701,"title":"Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures","doi":"10.1088/1742-6596/2701/1/012094"},{"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"429"},{"_id":"27"},{"_id":"230"},{"_id":"35"}],"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"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"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"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"54865","language":[{"iso":"eng"}],"article_number":"076201","type":"journal_article","publication":"Physical Review Letters","status":"public","author":[{"first_name":"Marvin","last_name":"Krenz","full_name":"Krenz, Marvin","id":"52309"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_created":"2024-06-24T09:39:42Z","volume":132,"publisher":"American Physical Society (APS)","date_updated":"2025-12-05T13:38:22Z","doi":"10.1103/physrevlett.132.076201","title":"Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface","issue":"7","publication_status":"published","publication_identifier":{"issn":["0031-9007","1079-7114"]},"citation":{"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).","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","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.","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.","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"},"intvolume":" 132","year":"2024"},{"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"}],"publication":"Crystals","keyword":["Inorganic Chemistry","Condensed Matter Physics","General Materials Science","General Chemical Engineering"],"language":[{"iso":"eng"}],"year":"2023","quality_controlled":"1","issue":"10","title":"Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family","publisher":"MDPI AG","date_created":"2023-10-11T09:10:53Z","status":"public","type":"journal_article","article_number":"1423","funded_apc":"1","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"},{"grant_number":"PROFILNRW-2020-067","name":"PhoQC: PhoQC: Photonisches Quantencomputing","_id":"266"}],"_id":"47997","user_id":"22501","department":[{"_id":"169"}],"citation":{"short":"S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).","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.","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","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."},"intvolume":" 13","publication_status":"published","publication_identifier":{"issn":["2073-4352"]},"main_file_link":[{"open_access":"1","url":"https://doi.org/10.3390/cryst13101423"}],"doi":"10.3390/cryst13101423","date_updated":"2023-10-11T09:15:58Z","oa":"1","author":[{"last_name":"Neufeld","full_name":"Neufeld, Sergej","first_name":"Sergej"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Laura","last_name":"Padberg","id":"40300","full_name":"Padberg, Laura"},{"id":"13244","full_name":"Eigner, Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","first_name":"Christof"},{"first_name":"Gerhard","last_name":"Berth","id":"53","full_name":"Berth, Gerhard"},{"full_name":"Silberhorn, Christine","id":"26263","last_name":"Silberhorn","first_name":"Christine"},{"last_name":"Eng","full_name":"Eng, Lukas M.","first_name":"Lukas M."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"Michael","id":"22501","full_name":"Rüsing, Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing"}],"volume":13},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"user_id":"16199","_id":"54854","project":[{"grant_number":"231447078","_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":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"grant_number":"231447078","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"}],"language":[{"iso":"eng"}],"article_number":"5","publication":"Crystals","type":"journal_article","status":"public","abstract":[{"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.","lang":"eng"}],"volume":14,"date_created":"2024-06-24T06:21:04Z","author":[{"first_name":"Adriana","last_name":"Bocchini","orcid":"0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349"},{"first_name":"Yingjie","last_name":"Xie","full_name":"Xie, Yingjie"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"}],"publisher":"MDPI AG","date_updated":"2024-06-24T06:30:13Z","doi":"10.3390/cryst14010005","title":"Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles","issue":"1","publication_identifier":{"issn":["2073-4352"]},"publication_status":"published","intvolume":" 14","citation":{"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).","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.","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} }","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","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."},"year":"2023"},{"citation":{"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.","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.","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} }","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","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.","ieee":"C. Eigner et al., “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance,” 2023, doi: 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"},"year":"2023","publication_status":"published","doi":"10.1364/cleo_at.2023.jw2a.57","title":"Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance","date_created":"2025-09-18T12:06:19Z","author":[{"full_name":"Eigner, Christof","id":"13244","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","first_name":"Christof"},{"first_name":"Laura","last_name":"Padberg","full_name":"Padberg, Laura","id":"40300"},{"first_name":"Viktor","full_name":"Quiring, Viktor","last_name":"Quiring"},{"first_name":"Adriana","id":"58349","full_name":"Bocchini, Adriana","last_name":"Bocchini","orcid":"0000-0002-2134-3075"},{"first_name":"Matteo","full_name":"Santandrea, Matteo","id":"55095","last_name":"Santandrea","orcid":"0000-0001-5718-358X"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"Christine","last_name":"Silberhorn","id":"26263","full_name":"Silberhorn, Christine"}],"date_updated":"2025-09-18T12:08:56Z","publisher":"Optica Publishing Group","status":"public","abstract":[{"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.","lang":"eng"}],"publication":"CLEO 2023","type":"conference","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"288"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"61362","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"},{"_id":"54","name":"TRR 142 - Project Area A"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"_id":"166","name":"TRR 142 - Subproject A11"}]},{"publication":"Applied Physics A","type":"journal_article","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","_id":"37711","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"171","keyword":["General Materials Science","General Chemistry"],"language":[{"iso":"eng"}],"publication_identifier":{"issn":["0947-8396","1432-0630"]},"publication_status":"published","year":"2022","intvolume":" 128","page":"480","citation":{"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.","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.","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","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.","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.","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} }"},"publisher":"Springer Science and Business Media LLC","date_updated":"2023-04-21T11:06:37Z","volume":128,"date_created":"2023-01-20T11:18:44Z","author":[{"last_name":"Krenz","full_name":"Krenz, Marvin","id":"52309","first_name":"Marvin"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"title":"Bound polaron formation in lithium niobate from ab initio molecular dynamics","doi":"10.1007/s00339-022-05577-y"},{"volume":12,"date_created":"2022-09-26T13:12:48Z","author":[{"first_name":"Laura","last_name":"Padberg","full_name":"Padberg, Laura","id":"40300"},{"first_name":"Viktor","last_name":"Quiring","full_name":"Quiring, Viktor"},{"full_name":"Bocchini, Adriana","id":"58349","last_name":"Bocchini","orcid":"0000-0002-2134-3075","first_name":"Adriana"},{"orcid":"0000-0001-5718-358X","last_name":"Santandrea","full_name":"Santandrea, Matteo","id":"55095","first_name":"Matteo"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"Christine","last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263"},{"first_name":"Christof","full_name":"Eigner, Christof","id":"13244","last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083"}],"oa":"1","date_updated":"2023-04-21T11:07:11Z","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","publication_identifier":{"issn":["2073-4352"]},"intvolume":" 12","page":"1359","citation":{"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} }","short":"L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 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","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"},"year":"2022","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":[{"name":"TRR 142: TRR 142","_id":"53"},{"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"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"}],"language":[{"iso":"eng"}],"publication":"Crystals","type":"journal_article","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"}]},{"file_date_updated":"2021-11-22T17:57:00Z","funded_apc":"1","isi":"1","article_type":"original","article_number":"015002","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"user_id":"16199","_id":"26627","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}],"status":"public","type":"journal_article","doi":"10.1088/2515-7639/ac3384","volume":5,"author":[{"id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"date_updated":"2023-04-20T14:01:16Z","oa":"1","intvolume":" 5","citation":{"apa":"Neufeld, S., Schindlmayr, A., & Schmidt, W. G. (2022). Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials, 5(1), Article 015002. https://doi.org/10.1088/2515-7639/ac3384","mla":"Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:10.1088/2515-7639/ac3384.","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={10.1088/2515-7639/ac3384}, number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022} }","ieee":"S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.","chicago":"Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics: Materials 5, no. 1 (2022). https://doi.org/10.1088/2515-7639/ac3384.","ama":"Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials. 2022;5(1). doi:10.1088/2515-7639/ac3384"},"has_accepted_license":"1","publication_identifier":{"eissn":["2515-7639"]},"publication_status":"published","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000721060500001"]},"file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2021-11-22T17:57:00Z","date_created":"2021-11-22T17:57:00Z","creator":"schindlm","file_size":2687065,"description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","access_level":"open_access","file_id":"27705","file_name":"Neufeld_2022_J._Phys._Mater._5_015002.pdf"}],"abstract":[{"lang":"eng","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."}],"publication":"Journal of Physics: Materials","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","date_created":"2021-10-20T13:00:04Z","publisher":"IOP Publishing","year":"2022","issue":"1","quality_controlled":"1"},{"publication":"Phys. Rev. Materials","type":"journal_article","status":"public","file":[{"content_type":"application/pdf","relation":"main_file","success":1,"creator":"adrianab","date_created":"2022-10-31T15:05:24Z","date_updated":"2022-10-31T15:05:24Z","file_name":"PhysRevMaterials.6.105401.pdf","access_level":"closed","file_id":"33966","file_size":3945388}],"department":[{"_id":"15"},{"_id":"295"},{"_id":"230"},{"_id":"2"},{"_id":"165"},{"_id":"633"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"171","_id":"33965","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"}],"language":[{"iso":"eng"}],"file_date_updated":"2022-10-31T15:05:24Z","ddc":["530"],"has_accepted_license":"1","publication_status":"published","page":"105401","intvolume":" 6","citation":{"short":"A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.","mla":"Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.","bibtex":"@article{Bocchini_Gerstmann_Bartley_Steinrück_Henkel_Schmidt_2022, title={Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory}, volume={6}, DOI={10.1103/PhysRevMaterials.6.105401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Bartley, Tim and Steinrück, Hans-Georg and Henkel, Gerald and Schmidt, Wolf Gero}, year={2022}, pages={105401} }","apa":"Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., & Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys. Rev. Materials, 6, 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401","ama":"Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401","ieee":"A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.","chicago":"Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials 6 (2022): 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401."},"year":"2022","volume":6,"author":[{"full_name":"Bocchini, Adriana","id":"58349","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"id":"49683","full_name":"Bartley, Tim","last_name":"Bartley","first_name":"Tim"},{"first_name":"Hans-Georg","id":"84268","full_name":"Steinrück, Hans-Georg","last_name":"Steinrück","orcid":"0000-0001-6373-0877"},{"last_name":"Henkel","full_name":"Henkel, Gerald","first_name":"Gerald"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"date_created":"2022-10-31T15:00:19Z","oa":"1","publisher":"American Physical Society","date_updated":"2023-04-21T11:30:08Z","doi":"10.1103/PhysRevMaterials.6.105401","main_file_link":[{"open_access":"1","url":"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.105401"}],"title":"Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory"}]