--- _id: '64877' author: - first_name: Behnood full_name: Taheri, Behnood last_name: Taheri - first_name: Denis full_name: Kopylov, Denis id: '98502' last_name: Kopylov - first_name: Manfred full_name: Hammer, Manfred id: '48077' last_name: Hammer orcid: 0000-0002-6331-9348 - first_name: Torsten full_name: Meier, Torsten id: '344' last_name: Meier orcid: 0000-0001-8864-2072 - first_name: Jens full_name: Förstner, Jens id: '158' last_name: Förstner orcid: 0000-0001-7059-9862 - first_name: Polina R. full_name: Sharapova, Polina R. id: '60286' last_name: Sharapova citation: 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 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 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} }' 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. 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.' mla: Taheri, Behnood, et al. “Gain-Induced Spectral Non-Degeneracy in Type-II Parametric down-Conversion.” ArXiv, 2026, doi:10.48550/ARXIV.2603.01656. short: B. Taheri, D. Kopylov, M. Hammer, T. Meier, J. Förstner, P.R. Sharapova, ArXiv (2026). date_created: 2026-03-10T15:37:22Z date_updated: 2026-03-10T15:41:18Z department: - _id: '15' - _id: '569' - _id: '170' - _id: '293' - _id: '35' - _id: '34' - _id: '61' - _id: '230' - _id: '623' - _id: '429' doi: 10.48550/ARXIV.2603.01656 language: - iso: eng 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' publication: arXiv status: public title: Gain-induced spectral non-degeneracy in type-II parametric down-conversion type: journal_article user_id: '16199' year: '2026' ... --- _id: '60565' article_number: '104103' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - 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' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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 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 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} }' 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.' 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). date_created: 2025-07-09T08:58:32Z date_updated: 2025-07-09T09:30:31Z department: - _id: '15' - _id: '295' - _id: '790' - _id: '230' - _id: '429' - _id: '35' - _id: '170' - _id: '27' doi: 10.1103/physrevb.111.104103 intvolume: ' 111' issue: '10' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' grant_number: '231447078' 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' - _id: '168' grant_number: '231447078' 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' publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published publisher: American Physical Society (APS) status: public title: Microscopic origin of gray tracks in KTiOPO4 type: journal_article user_id: '16199' volume: 111 year: '2025' ... --- _id: '58642' 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. article_type: original author: - first_name: Vasanthan full_name: Devaraj, Vasanthan id: '103814' last_name: Devaraj - first_name: Isaac Azahel full_name: Ruiz Alvarado, Isaac Azahel id: '79462' last_name: Ruiz Alvarado orcid: 0000-0002-4710-1170 - first_name: Jong-Min full_name: Lee, Jong-Min last_name: Lee - first_name: Jin-Woo full_name: Oh, Jin-Woo last_name: Oh - 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' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Thomas full_name: Zentgraf, Thomas id: '30525' last_name: Zentgraf orcid: 0000-0002-8662-1101 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 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} }' 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.' 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. date_created: 2025-02-14T08:13:10Z date_updated: 2025-07-09T14:04:39Z department: - _id: '15' - _id: '230' - _id: '289' - _id: '623' - _id: '35' - _id: '295' - _id: '170' - _id: '429' - _id: '27' doi: 10.1039/d4nh00546e intvolume: ' 10' language: - iso: eng page: 537-548 project: - _id: '53' grant_number: '231447078' name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen' - _id: '168' grant_number: '231447078' 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: '445' grant_number: '367360193' name: Hochleistungsrechner Noctua in Paderborn - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Nanoscale Horizons publication_identifier: issn: - 2055-6756 - 2055-6764 publication_status: published publisher: Royal Society of Chemistry (RSC) quality_controlled: '1' status: public title: Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror type: journal_article user_id: '16199' volume: 10 year: '2025' ... --- _id: '61351' abstract: - lang: eng 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. article_number: e00463 author: - first_name: Jonathan full_name: Diederich, Jonathan last_name: Diederich - first_name: Agnieszka full_name: Paszuk, Agnieszka last_name: Paszuk - first_name: Isaac Azahel full_name: Ruiz Alvarado, Isaac Azahel id: '79462' last_name: Ruiz Alvarado orcid: 0000-0002-4710-1170 - first_name: Marvin full_name: Krenz, Marvin last_name: Krenz - 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 - first_name: Jennifer full_name: Velazquez Rojas, Jennifer last_name: Velazquez Rojas - first_name: Christian full_name: Höhn, Christian last_name: Höhn - first_name: Yuying full_name: Gao, Yuying last_name: Gao - first_name: Klaus full_name: Schwarzburg, Klaus last_name: Schwarzburg - first_name: David full_name: Ostheimer, David last_name: Ostheimer - first_name: Rainer full_name: Eichberger, Rainer last_name: Eichberger - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Thomas full_name: Hannappel, Thomas last_name: Hannappel - first_name: Roel van full_name: de Krol, Roel van last_name: de Krol - first_name: Dennis full_name: Friedrich, Dennis last_name: Friedrich citation: 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 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 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} }' 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. 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.' 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). date_created: 2025-09-18T11:03:16Z date_updated: 2025-09-18T11:06:59Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' - _id: '429' doi: 10.1002/admi.202500463 intvolume: ' 12' issue: '16' language: - iso: eng 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 publication: Advanced Materials Interfaces publication_identifier: issn: - 2196-7350 - 2196-7350 publication_status: published publisher: Wiley status: public title: Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface type: journal_article user_id: '16199' volume: 12 year: '2025' ... --- _id: '61356' 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. author: - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - 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' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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 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} }' 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.' 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. date_created: 2025-09-18T11:23:25Z date_updated: 2025-09-18T11:26:23Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '35' - _id: '230' - _id: '27' - _id: '429' doi: 10.1039/d4nr03904a intvolume: ' 17' issue: '11' language: - iso: eng page: 6884-6891 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 - _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 publication: Nanoscale publication_identifier: issn: - 2040-3364 - 2040-3372 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters type: journal_article user_id: '16199' volume: 17 year: '2025' ... --- _id: '60568' article_number: '122776' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - first_name: S. full_name: Kollmann, S. last_name: Kollmann - 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' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Guido full_name: Grundmeier, Guido id: '194' last_name: Grundmeier citation: 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 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 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} }' 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.' 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). date_created: 2025-07-09T09:23:04Z date_updated: 2025-12-05T13:34:10Z department: - _id: '15' - _id: '2' - _id: '230' - _id: '295' - _id: '790' - _id: '302' - _id: '429' - _id: '35' - _id: '170' - _id: '27' doi: 10.1016/j.susc.2025.122776 intvolume: ' 760' language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1016/j.susc.2025.122776 oa: '1' 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' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _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' publication: Surface Science publication_identifier: issn: - 0039-6028 publication_status: published publisher: Elsevier BV status: public title: Phosphonic acid adsorption on α-Bi2O3 surfaces type: journal_article user_id: '16199' volume: 760 year: '2025' ... --- _id: '60566' article_number: '074402' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - first_name: Michael full_name: Rüsing, Michael id: '22501' last_name: Rüsing orcid: 0000-0003-4682-4577 - first_name: Laura full_name: Bollmers, Laura id: '61375' last_name: Bollmers - first_name: Sebastian full_name: Lengeling, Sebastian id: '44373' last_name: Lengeling - first_name: Philipp full_name: Mues, Philipp id: '49772' last_name: Mues orcid: 0000-0003-0643-7636 - first_name: Laura full_name: Padberg, Laura id: '40300' last_name: Padberg - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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' 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} }' 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.' 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). date_created: 2025-07-09T09:13:24Z date_updated: 2026-03-17T17:50:06Z ddc: - '530' department: - _id: '15' - _id: '623' - _id: '295' - _id: '790' - _id: '288' - _id: '230' - _id: '429' - _id: '35' - _id: '170' - _id: '169' - _id: '27' doi: 10.1103/5wz1-bjyr file: - access_level: open_access content_type: application/pdf creator: adrianab date_created: 2025-07-09T09:18:45Z date_updated: 2025-07-10T06:43:34Z file_id: '60567' file_name: Mg_dopants_LN_PRM.pdf file_size: 4175120 relation: main_file file_date_updated: 2025-07-10T06:43:34Z has_accepted_license: '1' intvolume: ' 9' issue: '7' language: - iso: eng main_file_link: - open_access: '1' url: https://link.aps.org/doi/10.1103/5wz1-bjyr oa: '1' 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' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _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' publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published publisher: American Physical Society (APS) status: public title: 'Mg dopants in lithium niobate: Defect models and impact on domain inversion' type: journal_article user_id: '22501' volume: 9 year: '2025' ... --- _id: '57028' abstract: - lang: eng 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. author: - first_name: Laura full_name: Bollmers, Laura id: '61375' last_name: Bollmers - first_name: Tobias full_name: Babai-Hemati, Tobias last_name: Babai-Hemati - first_name: Boris full_name: Koppitz, Boris last_name: Koppitz - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: Laura full_name: Padberg, Laura id: '40300' last_name: Padberg - first_name: Michael full_name: Rüsing, Michael id: '22501' last_name: Rüsing orcid: 0000-0003-4682-4577 - first_name: Lukas M. full_name: Eng, Lukas M. last_name: Eng - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn citation: 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 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 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} }' 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. 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.' 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. short: L. Bollmers, T. Babai-Hemati, B. Koppitz, C. Eigner, L. Padberg, M. Rüsing, L.M. Eng, C. Silberhorn, Applied Physics Letters 125 (2024). date_created: 2024-11-13T08:06:59Z date_updated: 2024-11-15T09:15:08Z department: - _id: '15' - _id: '623' - _id: '230' - _id: '288' doi: 10.1063/5.0210972 intvolume: ' 125' issue: '15' language: - iso: eng project: - _id: '168' grant_number: '231447078' name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)' publication: Applied Physics Letters publication_identifier: issn: - 0003-6951 - 1077-3118 publication_status: published publisher: AIP Publishing status: public title: Surface-near domain engineering in multi-domain x-cut lithium niobate tantalate mixed crystals type: journal_article user_id: '61375' volume: 125 year: '2024' ... --- _id: '61357' author: - first_name: Marvin full_name: Krenz, Marvin last_name: Krenz - first_name: Simone full_name: Sanna, Simone last_name: Sanna - 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' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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} }' 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.' 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.' 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. short: M. Krenz, S. Sanna, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry C 128 (2024) 17774–17778. date_created: 2025-09-18T11:32:33Z date_updated: 2025-09-18T11:34:21Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '230' - _id: '429' - _id: '35' - _id: '27' doi: 10.1021/acs.jpcc.4c05446 intvolume: ' 128' issue: '41' language: - iso: eng page: 17774-17778 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 - _id: '166' name: TRR 142 - Subproject A11 - _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 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells type: journal_article user_id: '16199' volume: 128 year: '2024' ... --- _id: '60581' abstract: - lang: eng 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." article_number: '075001' author: - first_name: Isaac Azahel full_name: Ruiz Alvarado, Isaac Azahel id: '79462' last_name: Ruiz Alvarado orcid: 0000-0002-4710-1170 - first_name: Christian full_name: Dreßler, Christian last_name: Dreßler - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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' 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' 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} }' 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.' 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.' short: 'I.A. Ruiz Alvarado, C. Dreßler, W.G. Schmidt, Journal of Physics: Condensed Matter 37 (2024).' date_created: 2025-07-09T13:40:51Z date_updated: 2025-12-05T13:35:44Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '27' - _id: '35' doi: 10.1088/1361-648x/ad9725 intvolume: ' 37' issue: '7' language: - iso: eng project: - _id: '53' name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '168' name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)' publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published publisher: IOP Publishing status: public title: Band alignment at InP/TiO2 interfaces from density-functional theory type: journal_article user_id: '16199' volume: 37 year: '2024' ... --- _id: '54868' 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. article_type: original author: - first_name: Maja full_name: Groll, Maja last_name: Groll - first_name: Julius full_name: Bürger, Julius id: '46952' last_name: Bürger - first_name: Ioannis full_name: Caltzidis, Ioannis id: '87911' last_name: Caltzidis - first_name: Klaus D. full_name: Jöns, Klaus D. id: '85353' last_name: Jöns - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Jörg K. N. full_name: Lindner, Jörg K. N. id: '20797' last_name: Lindner citation: 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 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 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} }' 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. 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.' 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). date_created: 2024-06-24T09:46:25Z date_updated: 2025-12-05T13:39:01Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '642' - _id: '286' - _id: '429' - _id: '230' - _id: '27' - _id: '35' - _id: '169' doi: 10.1002/smll.202311635 language: - iso: eng 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' - _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*)' - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Small publication_identifier: issn: - 1613-6810 - 1613-6829 publication_status: published publisher: Wiley status: public title: DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging type: journal_article user_id: '16199' year: '2024' ... --- _id: '54856' abstract: - lang: eng 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." article_number: '012094' author: - first_name: Katharina full_name: Franzke, Katharina last_name: Franzke - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: 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' 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} }' 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.' 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.' short: 'K. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 2701 (2024).' date_created: 2024-06-24T06:26:02Z date_updated: 2025-12-05T13:36:01Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '230' - _id: '429' - _id: '27' - _id: '35' doi: 10.1088/1742-6596/2701/1/012094 intvolume: ' 2701' issue: '1' language: - iso: eng 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' - _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*)' - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 'Journal of Physics: Conference Series' publication_identifier: issn: - 1742-6588 - 1742-6596 publication_status: published publisher: IOP Publishing status: public title: Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures type: journal_article user_id: '16199' volume: 2701 year: '2024' ... --- _id: '54865' article_number: '076201' author: - first_name: Marvin full_name: Krenz, Marvin id: '52309' last_name: Krenz - 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' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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 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 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} }' 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.' 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. short: M. Krenz, U. Gerstmann, W.G. Schmidt, Physical Review Letters 132 (2024). date_created: 2024-06-24T09:39:42Z date_updated: 2025-12-05T13:38:22Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '429' - _id: '27' - _id: '230' - _id: '35' doi: 10.1103/physrevlett.132.076201 intvolume: ' 132' issue: '7' language: - iso: eng 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' - _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' - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review Letters publication_identifier: issn: - 0031-9007 - 1079-7114 publication_status: published publisher: American Physical Society (APS) status: public title: Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface type: journal_article user_id: '16199' volume: 132 year: '2024' ... --- _id: '47997' 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. article_number: '1423' author: - first_name: Sergej full_name: Neufeld, Sergej last_name: Neufeld - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Laura full_name: Padberg, Laura id: '40300' last_name: Padberg - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: Gerhard full_name: Berth, Gerhard id: '53' last_name: Berth - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Lukas M. full_name: Eng, Lukas M. last_name: Eng - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Michael full_name: Rüsing, Michael id: '22501' last_name: Rüsing orcid: 0000-0003-4682-4577 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 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} }' 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.' 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). date_created: 2023-10-11T09:10:53Z date_updated: 2023-10-11T09:15:58Z department: - _id: '169' doi: 10.3390/cryst13101423 funded_apc: '1' intvolume: ' 13' issue: '10' keyword: - Inorganic Chemistry - Condensed Matter Physics - General Materials Science - General Chemical Engineering language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.3390/cryst13101423 oa: '1' project: - _id: '168' grant_number: '231447078' 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' grant_number: PROFILNRW-2020-067 name: 'PhoQC: PhoQC: Photonisches Quantencomputing' publication: Crystals publication_identifier: issn: - 2073-4352 publication_status: published publisher: MDPI AG quality_controlled: '1' status: public title: Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family type: journal_article user_id: '22501' volume: 13 year: '2023' ... --- _id: '54854' 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.' article_number: '5' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - first_name: Yingjie full_name: Xie, Yingjie last_name: Xie - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: 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 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} }' 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. 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.' 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. short: A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023). date_created: 2024-06-24T06:21:04Z date_updated: 2024-06-24T06:30:13Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '230' - _id: '429' - _id: '27' doi: 10.3390/cryst14010005 intvolume: ' 14' issue: '1' language: - iso: eng project: - _id: '53' grant_number: '231447078' 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' - _id: '166' name: 'TRR 142 - A11: TRR 142 - Subproject A11' - _id: '168' grant_number: '231447078' name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)' - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Crystals publication_identifier: issn: - 2073-4352 publication_status: published publisher: MDPI AG status: public title: Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles type: journal_article user_id: '16199' volume: 14 year: '2023' ... --- _id: '61362' 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. author: - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: Laura full_name: Padberg, Laura id: '40300' last_name: Padberg - first_name: Viktor full_name: Quiring, Viktor last_name: Quiring - first_name: Adriana full_name: Bocchini, Adriana id: '58349' 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 - 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' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn citation: 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' 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} }' 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.' 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.' date_created: 2025-09-18T12:06:19Z date_updated: 2025-09-18T12:08:56Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '288' - _id: '230' - _id: '429' - _id: '35' - _id: '27' doi: 10.1364/cleo_at.2023.jw2a.57 language: - iso: eng 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 - _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 publication: CLEO 2023 publication_status: published publisher: Optica Publishing Group status: public title: Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance type: conference user_id: '16199' year: '2023' ... --- _id: '37711' abstract: - lang: eng 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. author: - first_name: Marvin full_name: Krenz, Marvin id: '52309' last_name: Krenz - 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' last_name: Schmidt orcid: 0000-0002-2717-5076 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 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 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} }' 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.' 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. date_created: 2023-01-20T11:18:44Z date_updated: 2023-04-21T11:06:37Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '790' doi: 10.1007/s00339-022-05577-y intvolume: ' 128' keyword: - General Materials Science - General Chemistry language: - iso: eng page: '480' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: TRR 142' - _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' publication: Applied Physics A publication_identifier: issn: - 0947-8396 - 1432-0630 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Bound polaron formation in lithium niobate from ab initio molecular dynamics type: journal_article user_id: '171' volume: 128 year: '2022' ... --- _id: '33484' abstract: - lang: eng 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. author: - first_name: Laura full_name: Padberg, Laura id: '40300' last_name: Padberg - first_name: Viktor full_name: Quiring, Viktor last_name: Quiring - first_name: Adriana full_name: Bocchini, Adriana id: '58349' 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 - 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' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 citation: 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' 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' 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} }' 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.' 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.' short: L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359. date_created: 2022-09-26T13:12:48Z date_updated: 2023-04-21T11:07:11Z department: - _id: '15' - _id: '288' - _id: '623' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '790' doi: 10.3390/cryst12101359 intvolume: ' 12' language: - iso: eng main_file_link: - open_access: '1' oa: '1' page: '1359' project: - _id: '53' name: 'TRR 142: TRR 142' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '168' name: 'TRR 142 - B07: TRR 142 - Subproject B07' - _id: '54' name: 'TRR 142 - A: TRR 142 - Project Area A' - _id: '166' name: 'TRR 142 - A11: TRR 142 - Subproject A11' publication: Crystals publication_identifier: issn: - 2073-4352 status: public title: 'DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking' type: journal_article user_id: '171' volume: 12 year: '2022' ... --- _id: '26627' 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. article_number: '015002' article_type: original author: - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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' 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' 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} }' 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.' 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.' 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).' date_created: 2021-10-20T13:00:04Z date_updated: 2023-04-20T14:01:16Z ddc: - '530' department: - _id: '296' - _id: '295' - _id: '230' - _id: '429' - _id: '15' - _id: '170' - _id: '35' doi: 10.1088/2515-7639/ac3384 external_id: isi: - '000721060500001' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2021-11-22T17:57:00Z date_updated: 2021-11-22T17:57:00Z description: Creative Commons Attribution 4.0 International Public License (CC BY 4.0) file_id: '27705' file_name: Neufeld_2022_J._Phys._Mater._5_015002.pdf file_size: 2687065 relation: main_file title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4 file_date_updated: 2021-11-22T17:57:00Z funded_apc: '1' has_accepted_license: '1' intvolume: ' 5' isi: '1' issue: '1' language: - iso: eng oa: '1' project: - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '168' name: 'TRR 142 - B07: TRR 142 - Subproject B07' publication: 'Journal of Physics: Materials' publication_identifier: eissn: - 2515-7639 publication_status: published publisher: IOP Publishing quality_controlled: '1' status: public title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4 type: journal_article user_id: '16199' volume: 5 year: '2022' ... --- _id: '33965' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Tim full_name: Bartley, Tim id: '49683' last_name: Bartley - first_name: Hans-Georg full_name: Steinrück, Hans-Georg id: '84268' last_name: Steinrück orcid: 0000-0001-6373-0877 - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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 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 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} }' 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.' 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.' 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. short: A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401. date_created: 2022-10-31T15:00:19Z date_updated: 2023-04-21T11:30:08Z ddc: - '530' department: - _id: '15' - _id: '295' - _id: '230' - _id: '2' - _id: '165' - _id: '633' - _id: '429' - _id: '35' - _id: '790' doi: 10.1103/PhysRevMaterials.6.105401 file: - access_level: closed content_type: application/pdf creator: adrianab date_created: 2022-10-31T15:05:24Z date_updated: 2022-10-31T15:05:24Z file_id: '33966' file_name: PhysRevMaterials.6.105401.pdf file_size: 3945388 relation: main_file success: 1 file_date_updated: 2022-10-31T15:05:24Z has_accepted_license: '1' intvolume: ' 6' language: - iso: eng main_file_link: - open_access: '1' url: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.105401 oa: '1' page: '105401' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: TRR 142' - _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' publication: Phys. Rev. Materials publication_status: published publisher: American Physical Society status: public title: Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory type: journal_article user_id: '171' volume: 6 year: '2022' ...