[{"author":[{"last_name":"Hannappel","full_name":"Hannappel, Thomas","first_name":"Thomas"},{"first_name":"Sahar","last_name":"Shekarabi","full_name":"Shekarabi, Sahar"},{"full_name":"Jaegermann, Wolfram","last_name":"Jaegermann","first_name":"Wolfram"},{"full_name":"Runge, Erich","last_name":"Runge","first_name":"Erich"},{"last_name":"Hofmann","full_name":"Hofmann, Jan Philipp","first_name":"Jan Philipp"},{"last_name":"van de Krol","full_name":"van de Krol, Roel","first_name":"Roel"},{"full_name":"May, Matthias M.","last_name":"May","first_name":"Matthias M."},{"first_name":"Agnieszka","last_name":"Paszuk","full_name":"Paszuk, Agnieszka"},{"full_name":"Hess, Franziska","last_name":"Hess","first_name":"Franziska"},{"full_name":"Bergmann, Arno","last_name":"Bergmann","first_name":"Arno"},{"last_name":"Bund","full_name":"Bund, Andreas","first_name":"Andreas"},{"last_name":"Cierpka","full_name":"Cierpka, Christian","first_name":"Christian"},{"first_name":"Christian","full_name":"Dreßler, Christian","last_name":"Dreßler"},{"first_name":"Fabio","last_name":"Dionigi","full_name":"Dionigi, Fabio"},{"full_name":"Friedrich, Dennis","last_name":"Friedrich","first_name":"Dennis"},{"last_name":"Favaro","full_name":"Favaro, Marco","first_name":"Marco"},{"full_name":"Krischok, Stefan","last_name":"Krischok","first_name":"Stefan"},{"last_name":"Kurniawan","full_name":"Kurniawan, Mario","first_name":"Mario"},{"last_name":"Lüdge","full_name":"Lüdge, Kathy","first_name":"Kathy"},{"first_name":"Yong","last_name":"Lei","full_name":"Lei, Yong"},{"first_name":"Beatriz","last_name":"Roldán Cuenya","full_name":"Roldán Cuenya, Beatriz"},{"full_name":"Schaaf, Peter","last_name":"Schaaf","first_name":"Peter"},{"first_name":"Rüdiger","last_name":"Schmidt‐Grund","full_name":"Schmidt‐Grund, Rüdiger"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Peter","last_name":"Strasser","full_name":"Strasser, Peter"},{"last_name":"Unger","full_name":"Unger, Eva","first_name":"Eva"},{"full_name":"Vasquez Montoya, Manuel F.","last_name":"Vasquez Montoya","first_name":"Manuel F."},{"last_name":"Wang","full_name":"Wang, Dong","first_name":"Dong"},{"last_name":"Zhang","full_name":"Zhang, Hongbin","first_name":"Hongbin"}],"date_created":"2024-06-24T09:44:41Z","volume":8,"publisher":"Wiley","date_updated":"2025-12-05T13:37:24Z","doi":"10.1002/solr.202301047","title":"Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective","issue":"11","publication_status":"published","publication_identifier":{"issn":["2367-198X","2367-198X"]},"citation":{"apa":"Hannappel, T., Shekarabi, S., Jaegermann, W., Runge, E., Hofmann, J. P., van de Krol, R., May, M. M., Paszuk, A., Hess, F., Bergmann, A., Bund, A., Cierpka, C., Dreßler, C., Dionigi, F., Friedrich, D., Favaro, M., Krischok, S., Kurniawan, M., Lüdge, K., … Zhang, H. (2024). Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective. Solar RRL, 8(11). https://doi.org/10.1002/solr.202301047","mla":"Hannappel, Thomas, et al. “Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective.” Solar RRL, vol. 8, no. 11, Wiley, 2024, doi:10.1002/solr.202301047.","bibtex":"@article{Hannappel_Shekarabi_Jaegermann_Runge_Hofmann_van de Krol_May_Paszuk_Hess_Bergmann_et al._2024, title={Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective}, volume={8}, DOI={10.1002/solr.202301047}, number={11}, journal={Solar RRL}, publisher={Wiley}, author={Hannappel, Thomas and Shekarabi, Sahar and Jaegermann, Wolfram and Runge, Erich and Hofmann, Jan Philipp and van de Krol, Roel and May, Matthias M. and Paszuk, Agnieszka and Hess, Franziska and Bergmann, Arno and et al.}, year={2024} }","short":"T. Hannappel, S. Shekarabi, W. Jaegermann, E. Runge, J.P. Hofmann, R. van de Krol, M.M. May, A. Paszuk, F. Hess, A. Bergmann, A. Bund, C. Cierpka, C. Dreßler, F. Dionigi, D. Friedrich, M. Favaro, S. Krischok, M. Kurniawan, K. Lüdge, Y. Lei, B. Roldán Cuenya, P. Schaaf, R. Schmidt‐Grund, W.G. Schmidt, P. Strasser, E. Unger, M.F. Vasquez Montoya, D. Wang, H. Zhang, Solar RRL 8 (2024).","ama":"Hannappel T, Shekarabi S, Jaegermann W, et al. Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective. Solar RRL. 2024;8(11). doi:10.1002/solr.202301047","ieee":"T. Hannappel et al., “Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective,” Solar RRL, vol. 8, no. 11, 2024, doi: 10.1002/solr.202301047.","chicago":"Hannappel, Thomas, Sahar Shekarabi, Wolfram Jaegermann, Erich Runge, Jan Philipp Hofmann, Roel van de Krol, Matthias M. May, et al. “Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective.” Solar RRL 8, no. 11 (2024). https://doi.org/10.1002/solr.202301047."},"intvolume":" 8","year":"2024","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"_id":"54867","language":[{"iso":"eng"}],"type":"journal_article","publication":"Solar RRL","status":"public","abstract":[{"lang":"eng","text":"\r\nArtificial leaves could be the breakthrough technology to overcome the limitations of storage and mobility through the synthesis of chemical fuels from sunlight, which will be an essential component of a sustainable future energy system. However, the realization of efficient solar‐driven artificial leaf structures requires integrated specialized materials such as semiconductor absorbers, catalysts, interfacial passivation, and contact layers. To date, no competitive system has emerged due to a lack of scientific understanding, knowledge‐based design rules, and scalable engineering strategies. Herein, competitive artificial leaf devices for water splitting, focusing on multiabsorber structures to achieve solar‐to‐hydrogen conversion efficiencies exceeding 15%, are discussed. A key challenge is integrating photovoltaic and electrochemical functionalities in a single device. Additionally, optimal electrocatalysts for intermittent operation at photocurrent densities of 10–20 mA cm−2 must be immobilized on the absorbers with specifically designed interfacial passivation and contact layers, so‐called buried junctions. This minimizes voltage and current losses and prevents corrosive side reactions. Key challenges include understanding elementary steps, identifying suitable materials, and developing synthesis and processing techniques for all integrated components. This is crucial for efficient, robust, and scalable devices. Herein, corresponding research efforts to produce green hydrogen with unassisted solar‐driven (photo‐)electrochemical devices are discussed and reported."}]},{"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","publisher":"Wiley","date_updated":"2025-12-05T13:39:01Z","date_created":"2024-06-24T09:46:25Z","author":[{"last_name":"Groll","full_name":"Groll, Maja","first_name":"Maja"},{"last_name":"Bürger","full_name":"Bürger, Julius","id":"46952","first_name":"Julius"},{"full_name":"Caltzidis, Ioannis","id":"87911","last_name":"Caltzidis","first_name":"Ioannis"},{"first_name":"Klaus D.","last_name":"Jöns","full_name":"Jöns, Klaus D.","id":"85353"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"last_name":"Lindner","full_name":"Lindner, Jörg K. N.","id":"20797","first_name":"Jörg K. N."}],"year":"2024","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","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.","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","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.","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} }","short":"M. Groll, J. Bürger, I. Caltzidis, K.D. Jöns, W.G. Schmidt, U. Gerstmann, J.K.N. Lindner, Small (2024)."},"publication_status":"published","publication_identifier":{"issn":["1613-6810","1613-6829"]},"article_type":"original","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"},{"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":"54868","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"642"},{"_id":"286"},{"_id":"429"},{"_id":"230"},{"_id":"27"},{"_id":"35"},{"_id":"169"}],"abstract":[{"text":"AbstractMost properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields influence the optoelectronic properties. In this study, the atomic‐scale electric field and charge density distribution of WSe2 bi‐ and trilayers are revealed using an emerging microscopy technique, differential phase contrast (DPC) imaging in scanning transmission electron microscopy (STEM). For pristine material, a higher positive charge density located at the selenium atomic columns compared to the tungsten atomic columns is obtained and tentatively explained by a coherent scattering effect. Furthermore, the change in the electric field distribution induced by a missing selenium atomic column is investigated. A characteristic electric field distribution in the vicinity of the defect with locally reduced magnitudes compared to the pristine lattice is observed. This effect is accompanied by a considerable inward relaxation of the surrounding lattice, which according to first principles DFT calculation is fully compatible with a missing column of Se atoms. This shows that DPC imaging, as an electric field sensitive technique, provides additional and remarkable information to the otherwise only structural analysis obtained with conventional STEM imaging.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Small"},{"publication":"Advanced Functional Materials","abstract":[{"text":"AbstractThe current efficiency records for generating green hydrogen via solar water splitting are held by indium phosphide (InP)‐based photo‐absorbers, protected by TiO2 layers grown through atomic layer deposition (ALD). InP is also a leading material for photonic integrated circuits and computing, where ultrafast near‐surface behavior is key. A previous study described electronic pathways at the phosphorus‐rich (P‐rich) surface of p‐doped InP(100) using time‐resolved two‐photon photoemission (tr‐2PPE) spectroscopy. Here, the intricate electron pathways of the P‐rich InP surface modified with ALD‐deposited TiO2 are explored. Photoexcited bulk InP electrons migrate through a bulk‐to‐surface transition cluster of states and surface states and inject into the TiO2 conduction band (CB). Energy levels and occupation dynamics of CB states in P‐rich InP and TiO2 adlayers are observed, with discrete states preserved up to 10 nm TiO2 deposition. Thermalization lifetimes of excited electrons > 0.8 eV above the InP conduction band minimum (CBM) are preserved for layer thicknesses up to 2.5 nm. Annealing at 300 °C to achieve crystalline TiO2 reconstructions destroys interfacial states, affecting charge transfer. These observations enable innovative engineering of the P‐rich InP/TiO2 heterointerface, opening new possibilities for studying hot‐carrier extraction, adsorbate effects, surface plasmons, and improving photovoltaic and PEC water‐splitting devices.","lang":"eng"}],"language":[{"iso":"eng"}],"issue":"49","year":"2024","publisher":"Wiley","date_created":"2025-07-09T13:47:37Z","title":"Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface","type":"journal_article","status":"public","_id":"60582","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"27"},{"_id":"35"}],"user_id":"16199","article_type":"original","publication_identifier":{"issn":["1616-301X","1616-3028"]},"publication_status":"published","intvolume":" 34","citation":{"ama":"Diederich J, Rojas JV, Paszuk A, et al. Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface. Advanced Functional Materials. 2024;34(49). doi:10.1002/adfm.202409455","ieee":"J. Diederich et al., “Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface,” Advanced Functional Materials, vol. 34, no. 49, 2024, doi: 10.1002/adfm.202409455.","chicago":"Diederich, Jonathan, Jennifer Velazquez Rojas, Agnieszka Paszuk, Mohammad Amin Zare Pour, Christian Höhn, Isaac Azahel Ruiz Alvarado, Klaus Schwarzburg, et al. “Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface.” Advanced Functional Materials 34, no. 49 (2024). https://doi.org/10.1002/adfm.202409455.","apa":"Diederich, J., Rojas, J. V., Paszuk, A., Pour, M. A. Z., Höhn, C., Ruiz Alvarado, I. A., Schwarzburg, K., Ostheimer, D., Eichberger, R., Schmidt, W. G., Hannappel, T., van de Krol, R., & Friedrich, D. (2024). Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface. Advanced Functional Materials, 34(49). https://doi.org/10.1002/adfm.202409455","bibtex":"@article{Diederich_Rojas_Paszuk_Pour_Höhn_Ruiz Alvarado_Schwarzburg_Ostheimer_Eichberger_Schmidt_et al._2024, title={Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface}, volume={34}, DOI={10.1002/adfm.202409455}, number={49}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Diederich, Jonathan and Rojas, Jennifer Velazquez and Paszuk, Agnieszka and Pour, Mohammad Amin Zare and Höhn, Christian and Ruiz Alvarado, Isaac Azahel and Schwarzburg, Klaus and Ostheimer, David and Eichberger, Rainer and Schmidt, Wolf Gero and et al.}, year={2024} }","short":"J. Diederich, J.V. Rojas, A. Paszuk, M.A.Z. Pour, C. Höhn, I.A. Ruiz Alvarado, K. Schwarzburg, D. Ostheimer, R. Eichberger, W.G. Schmidt, T. Hannappel, R. van de Krol, D. Friedrich, Advanced Functional Materials 34 (2024).","mla":"Diederich, Jonathan, et al. “Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface.” Advanced Functional Materials, vol. 34, no. 49, Wiley, 2024, doi:10.1002/adfm.202409455."},"date_updated":"2025-12-05T13:39:54Z","volume":34,"author":[{"first_name":"Jonathan","full_name":"Diederich, Jonathan","last_name":"Diederich"},{"first_name":"Jennifer Velazquez","full_name":"Rojas, Jennifer Velazquez","last_name":"Rojas"},{"first_name":"Agnieszka","full_name":"Paszuk, Agnieszka","last_name":"Paszuk"},{"last_name":"Pour","full_name":"Pour, Mohammad Amin Zare","first_name":"Mohammad Amin Zare"},{"first_name":"Christian","last_name":"Höhn","full_name":"Höhn, Christian"},{"first_name":"Isaac Azahel","id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado"},{"first_name":"Klaus","full_name":"Schwarzburg, Klaus","last_name":"Schwarzburg"},{"first_name":"David","last_name":"Ostheimer","full_name":"Ostheimer, David"},{"first_name":"Rainer","last_name":"Eichberger","full_name":"Eichberger, Rainer"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Thomas","last_name":"Hannappel","full_name":"Hannappel, Thomas"},{"first_name":"Roel","last_name":"van de Krol","full_name":"van de Krol, Roel"},{"first_name":"Dennis","last_name":"Friedrich","full_name":"Friedrich, Dennis"}],"doi":"10.1002/adfm.202409455"},{"volume":2701,"author":[{"last_name":"Franzke","full_name":"Franzke, Katharina","first_name":"Katharina"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"date_created":"2024-06-24T06:26:02Z","publisher":"IOP Publishing","date_updated":"2025-12-05T13:36:01Z","doi":"10.1088/1742-6596/2701/1/012094","title":"Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures","issue":"1","publication_identifier":{"issn":["1742-6588","1742-6596"]},"publication_status":"published","intvolume":" 2701","citation":{"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","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"},"year":"2024","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"},{"_id":"35"}],"user_id":"16199","_id":"54856","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*)"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"article_number":"012094","publication":"Journal of Physics: Conference Series","type":"journal_article","status":"public","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"}]},{"publication_status":"published","publication_identifier":{"issn":["0002-7863","1520-5126"]},"issue":"13","year":"2024","citation":{"short":"J. Diederich, J. Velasquez Rojas, M.A. Zare Pour, I.A. Ruiz Alvarado, A. Paszuk, R. Sciotto, C. Höhn, K. Schwarzburg, D. Ostheimer, R. Eichberger, W.G. Schmidt, T. Hannappel, R. van de Krol, D. Friedrich, Journal of the American Chemical Society 146 (2024) 8949–8960.","mla":"Diederich, Jonathan, et al. “Unraveling Electron Dynamics in P-Type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study.” Journal of the American Chemical Society, vol. 146, no. 13, American Chemical Society (ACS), 2024, pp. 8949–60, doi:10.1021/jacs.3c12487.","bibtex":"@article{Diederich_Velasquez Rojas_Zare Pour_Ruiz Alvarado_Paszuk_Sciotto_Höhn_Schwarzburg_Ostheimer_Eichberger_et al._2024, title={Unraveling Electron Dynamics in p-type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study}, volume={146}, DOI={10.1021/jacs.3c12487}, number={13}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Diederich, Jonathan and Velasquez Rojas, Jennifer and Zare Pour, Mohammad Amin and Ruiz Alvarado, Isaac Azahel and Paszuk, Agnieszka and Sciotto, Rachele and Höhn, Christian and Schwarzburg, Klaus and Ostheimer, David and Eichberger, Rainer and et al.}, year={2024}, pages={8949–8960} }","apa":"Diederich, J., Velasquez Rojas, J., Zare Pour, M. A., Ruiz Alvarado, I. A., Paszuk, A., Sciotto, R., Höhn, C., Schwarzburg, K., Ostheimer, D., Eichberger, R., Schmidt, W. G., Hannappel, T., van de Krol, R., & Friedrich, D. (2024). Unraveling Electron Dynamics in p-type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study. Journal of the American Chemical Society, 146(13), 8949–8960. https://doi.org/10.1021/jacs.3c12487","chicago":"Diederich, Jonathan, Jennifer Velasquez Rojas, Mohammad Amin Zare Pour, Isaac Azahel Ruiz Alvarado, Agnieszka Paszuk, Rachele Sciotto, Christian Höhn, et al. “Unraveling Electron Dynamics in P-Type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study.” Journal of the American Chemical Society 146, no. 13 (2024): 8949–60. https://doi.org/10.1021/jacs.3c12487.","ieee":"J. Diederich et al., “Unraveling Electron Dynamics in p-type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study,” Journal of the American Chemical Society, vol. 146, no. 13, pp. 8949–8960, 2024, doi: 10.1021/jacs.3c12487.","ama":"Diederich J, Velasquez Rojas J, Zare Pour MA, et al. Unraveling Electron Dynamics in p-type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study. Journal of the American Chemical Society. 2024;146(13):8949-8960. doi:10.1021/jacs.3c12487"},"page":"8949-8960","intvolume":" 146","publisher":"American Chemical Society (ACS)","date_updated":"2025-12-05T13:37:59Z","author":[{"full_name":"Diederich, Jonathan","last_name":"Diederich","first_name":"Jonathan"},{"first_name":"Jennifer","full_name":"Velasquez Rojas, Jennifer","last_name":"Velasquez Rojas"},{"first_name":"Mohammad Amin","full_name":"Zare Pour, Mohammad Amin","last_name":"Zare Pour"},{"first_name":"Isaac Azahel","orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado","id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel"},{"last_name":"Paszuk","full_name":"Paszuk, Agnieszka","first_name":"Agnieszka"},{"full_name":"Sciotto, Rachele","last_name":"Sciotto","first_name":"Rachele"},{"first_name":"Christian","last_name":"Höhn","full_name":"Höhn, Christian"},{"last_name":"Schwarzburg","full_name":"Schwarzburg, Klaus","first_name":"Klaus"},{"first_name":"David","full_name":"Ostheimer, David","last_name":"Ostheimer"},{"full_name":"Eichberger, Rainer","last_name":"Eichberger","first_name":"Rainer"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Hannappel","full_name":"Hannappel, Thomas","first_name":"Thomas"},{"first_name":"Roel","full_name":"van de Krol, Roel","last_name":"van de Krol"},{"first_name":"Dennis","full_name":"Friedrich, Dennis","last_name":"Friedrich"}],"date_created":"2024-06-24T09:42:46Z","volume":146,"title":"Unraveling Electron Dynamics in p-type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study","doi":"10.1021/jacs.3c12487","type":"journal_article","publication":"Journal of the American Chemical Society","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"54866","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"27"},{"_id":"35"}],"language":[{"iso":"eng"}]},{"type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"27"},{"_id":"35"}],"user_id":"16199","_id":"54855","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_identifier":{"issn":["2571-9637"]},"publication_status":"published","page":"79-87","intvolume":" 7","citation":{"ama":"Sciotto R, Ruiz Alvarado IA, Schmidt WG. Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties. Surfaces. 2024;7(1):79-87. doi:10.3390/surfaces7010006","ieee":"R. Sciotto, I. A. Ruiz Alvarado, and W. G. Schmidt, “Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties,” Surfaces, vol. 7, no. 1, pp. 79–87, 2024, doi: 10.3390/surfaces7010006.","chicago":"Sciotto, Rachele, Isaac Azahel Ruiz Alvarado, and Wolf Gero Schmidt. “Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties.” Surfaces 7, no. 1 (2024): 79–87. https://doi.org/10.3390/surfaces7010006.","mla":"Sciotto, Rachele, et al. “Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties.” Surfaces, vol. 7, no. 1, MDPI AG, 2024, pp. 79–87, doi:10.3390/surfaces7010006.","short":"R. Sciotto, I.A. Ruiz Alvarado, W.G. Schmidt, Surfaces 7 (2024) 79–87.","bibtex":"@article{Sciotto_Ruiz Alvarado_Schmidt_2024, title={Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties}, volume={7}, DOI={10.3390/surfaces7010006}, number={1}, journal={Surfaces}, publisher={MDPI AG}, author={Sciotto, Rachele and Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero}, year={2024}, pages={79–87} }","apa":"Sciotto, R., Ruiz Alvarado, I. A., & Schmidt, W. G. (2024). Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties. Surfaces, 7(1), 79–87. https://doi.org/10.3390/surfaces7010006"},"volume":7,"author":[{"full_name":"Sciotto, Rachele","last_name":"Sciotto","first_name":"Rachele"},{"first_name":"Isaac Azahel","full_name":"Ruiz Alvarado, Isaac Azahel","id":"79462","orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"date_updated":"2025-12-05T13:36:19Z","doi":"10.3390/surfaces7010006","publication":"Surfaces","abstract":[{"lang":"eng","text":"Density-functional theory calculations on P-rich InP(001):H surfaces are presented. Depending on temperature, pressure and substrate doping, hydrogen desorption or adsorption will occur and influence the surface electronic properties. For p-doped samples, the charge transition levels of the P dangling bond defects resulting from H desorption will lead to Fermi level pinning in the lower half of the band gap. This explains recent experimental data. For n-doped substrates, H-deficient surfaces are the ground-state structure. This will lead to Fermi level pinning below the bulk conduction band minimum. Surface defects resulting from the adsorption of additional hydrogen can be expected as well, but affect the surface electronic properties less than H desorption."}],"language":[{"iso":"eng"}],"issue":"1","year":"2024","date_created":"2024-06-24T06:24:26Z","publisher":"MDPI AG","title":"Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties"},{"intvolume":" 79","citation":{"ama":"Pfnür H, Tegenkamp C, Sanna S, et al. Atomic wires on substrates: Physics between one and two dimensions. Surface Science Reports. 2024;79(2). doi:10.1016/j.surfrep.2024.100629","chicago":"Pfnür, H., C. Tegenkamp, S. Sanna, E. Jeckelmann, M. Horn-von Hoegen, U. Bovensiepen, N. Esser, et al. “Atomic Wires on Substrates: Physics between One and Two Dimensions.” Surface Science Reports 79, no. 2 (2024). https://doi.org/10.1016/j.surfrep.2024.100629.","ieee":"H. Pfnür et al., “Atomic wires on substrates: Physics between one and two dimensions,” Surface Science Reports, vol. 79, no. 2, Art. no. 100629, 2024, doi: 10.1016/j.surfrep.2024.100629.","apa":"Pfnür, H., Tegenkamp, C., Sanna, S., Jeckelmann, E., Horn-von Hoegen, M., Bovensiepen, U., Esser, N., Schmidt, W. G., Dähne, M., Wippermann, S., Bechstedt, F., Bode, M., Claessen, R., Ernstorfer, R., Hogan, C., Ligges, M., Pucci, A., Schäfer, J., Speiser, E., … Wollschläger, J. (2024). Atomic wires on substrates: Physics between one and two dimensions. Surface Science Reports, 79(2), Article 100629. https://doi.org/10.1016/j.surfrep.2024.100629","short":"H. Pfnür, C. Tegenkamp, S. Sanna, E. Jeckelmann, M. Horn-von Hoegen, U. Bovensiepen, N. Esser, W.G. Schmidt, M. Dähne, S. Wippermann, F. Bechstedt, M. Bode, R. Claessen, R. Ernstorfer, C. Hogan, M. Ligges, A. Pucci, J. Schäfer, E. Speiser, M. Wolf, J. Wollschläger, Surface Science Reports 79 (2024).","bibtex":"@article{Pfnür_Tegenkamp_Sanna_Jeckelmann_Horn-von Hoegen_Bovensiepen_Esser_Schmidt_Dähne_Wippermann_et al._2024, title={Atomic wires on substrates: Physics between one and two dimensions}, volume={79}, DOI={10.1016/j.surfrep.2024.100629}, number={2100629}, journal={Surface Science Reports}, publisher={Elsevier BV}, author={Pfnür, H. and Tegenkamp, C. and Sanna, S. and Jeckelmann, E. and Horn-von Hoegen, M. and Bovensiepen, U. and Esser, N. and Schmidt, Wolf Gero and Dähne, M. and Wippermann, S. and et al.}, year={2024} }","mla":"Pfnür, H., et al. “Atomic Wires on Substrates: Physics between One and Two Dimensions.” Surface Science Reports, vol. 79, no. 2, 100629, Elsevier BV, 2024, doi:10.1016/j.surfrep.2024.100629."},"year":"2024","issue":"2","publication_identifier":{"issn":["0167-5729"]},"publication_status":"published","doi":"10.1016/j.surfrep.2024.100629","title":"Atomic wires on substrates: Physics between one and two dimensions","volume":79,"date_created":"2024-06-24T09:50:37Z","author":[{"last_name":"Pfnür","full_name":"Pfnür, H.","first_name":"H."},{"first_name":"C.","last_name":"Tegenkamp","full_name":"Tegenkamp, C."},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"last_name":"Jeckelmann","full_name":"Jeckelmann, E.","first_name":"E."},{"first_name":"M.","last_name":"Horn-von Hoegen","full_name":"Horn-von Hoegen, M."},{"full_name":"Bovensiepen, U.","last_name":"Bovensiepen","first_name":"U."},{"first_name":"N.","full_name":"Esser, N.","last_name":"Esser"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"M.","full_name":"Dähne, M.","last_name":"Dähne"},{"last_name":"Wippermann","full_name":"Wippermann, S.","first_name":"S."},{"last_name":"Bechstedt","full_name":"Bechstedt, F.","first_name":"F."},{"last_name":"Bode","full_name":"Bode, M.","first_name":"M."},{"first_name":"R.","last_name":"Claessen","full_name":"Claessen, R."},{"last_name":"Ernstorfer","full_name":"Ernstorfer, R.","first_name":"R."},{"full_name":"Hogan, C.","last_name":"Hogan","first_name":"C."},{"first_name":"M.","last_name":"Ligges","full_name":"Ligges, M."},{"first_name":"A.","last_name":"Pucci","full_name":"Pucci, A."},{"full_name":"Schäfer, J.","last_name":"Schäfer","first_name":"J."},{"first_name":"E.","last_name":"Speiser","full_name":"Speiser, E."},{"first_name":"M.","full_name":"Wolf, M.","last_name":"Wolf"},{"last_name":"Wollschläger","full_name":"Wollschläger, J.","first_name":"J."}],"date_updated":"2025-12-05T13:36:47Z","publisher":"Elsevier BV","status":"public","publication":"Surface Science Reports","type":"journal_article","language":[{"iso":"eng"}],"article_number":"100629","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"27"},{"_id":"35"}],"user_id":"16199","_id":"54869","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"publication_status":"published","publication_identifier":{"issn":["0031-9007","1079-7114"]},"issue":"7","year":"2024","citation":{"ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface,” Physical Review Letters, vol. 132, no. 7, Art. no. 076201, 2024, doi: 10.1103/physrevlett.132.076201.","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” Physical Review Letters 132, no. 7 (2024). https://doi.org/10.1103/physrevlett.132.076201.","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","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)."},"intvolume":" 132","date_updated":"2025-12-05T13:38:22Z","publisher":"American Physical Society (APS)","author":[{"first_name":"Marvin","last_name":"Krenz","id":"52309","full_name":"Krenz, Marvin"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_created":"2024-06-24T09:39:42Z","volume":132,"title":"Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface","doi":"10.1103/physrevlett.132.076201","type":"journal_article","publication":"Physical Review Letters","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"},{"_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"}],"_id":"54865","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"429"},{"_id":"27"},{"_id":"230"},{"_id":"35"}],"article_number":"076201","language":[{"iso":"eng"}]},{"year":"2024","citation":{"apa":"Bauch, D., Köcher, N., Heinisch, N., & Schumacher, S. (2024). Time-bin entanglement in the deterministic generation of linear photonic cluster states. APL Quantum, 1(3), Article 036110. https://doi.org/10.1063/5.0214197","mla":"Bauch, David, et al. “Time-Bin Entanglement in the Deterministic Generation of Linear Photonic Cluster States.” APL Quantum, vol. 1, no. 3, 036110, AIP Publishing, 2024, doi:10.1063/5.0214197.","short":"D. Bauch, N. Köcher, N. Heinisch, S. Schumacher, APL Quantum 1 (2024).","bibtex":"@article{Bauch_Köcher_Heinisch_Schumacher_2024, title={Time-bin entanglement in the deterministic generation of linear photonic cluster states}, volume={1}, DOI={10.1063/5.0214197}, number={3036110}, journal={APL Quantum}, publisher={AIP Publishing}, author={Bauch, David and Köcher, Nikolas and Heinisch, Nils and Schumacher, Stefan}, year={2024} }","chicago":"Bauch, David, Nikolas Köcher, Nils Heinisch, and Stefan Schumacher. “Time-Bin Entanglement in the Deterministic Generation of Linear Photonic Cluster States.” APL Quantum 1, no. 3 (2024). https://doi.org/10.1063/5.0214197.","ieee":"D. Bauch, N. Köcher, N. Heinisch, and S. Schumacher, “Time-bin entanglement in the deterministic generation of linear photonic cluster states,” APL Quantum, vol. 1, no. 3, Art. no. 036110, 2024, doi: 10.1063/5.0214197.","ama":"Bauch D, Köcher N, Heinisch N, Schumacher S. Time-bin entanglement in the deterministic generation of linear photonic cluster states. APL Quantum. 2024;1(3). doi:10.1063/5.0214197"},"intvolume":" 1","publication_status":"published","publication_identifier":{"issn":["2835-0103"]},"issue":"3","title":"Time-bin entanglement in the deterministic generation of linear photonic cluster states","doi":"10.1063/5.0214197","publisher":"AIP Publishing","date_updated":"2025-12-05T13:55:00Z","author":[{"full_name":"Bauch, David","last_name":"Bauch","first_name":"David"},{"last_name":"Köcher","id":"79191","full_name":"Köcher, Nikolas","first_name":"Nikolas"},{"last_name":"Heinisch","orcid":"0009-0006-0984-2097","full_name":"Heinisch, Nils","id":"90283","first_name":"Nils"},{"first_name":"Stefan","full_name":"Schumacher, Stefan","id":"27271","orcid":"0000-0003-4042-4951","last_name":"Schumacher"}],"date_created":"2025-12-04T12:35:53Z","volume":1,"abstract":[{"text":"We theoretically investigate strategies for the deterministic creation of trains of time-bin entangled photons using an individual quantum emitter described by a Λ-type electronic system. We explicitly demonstrate the theoretical generation of linear cluster states with substantial numbers of entangled photonic qubits in full microscopic numerical simulations. The underlying scheme is based on the manipulation of ground state coherences through precise optical driving. One important finding is that the most easily accessible quality metrics, the achievable rotation fidelities, fall short in assessing the actual quantum correlations of the emitted photons in the face of losses. To address this, we explicitly calculate stabilizer generator expectation values as a superior gauge for the quantum properties of the generated many-photon state. With widespread applicability in other emitter and excitation–emission schemes also, our work lays the conceptual foundations for an in-depth practical analysis of time-bin entanglement based on full numerical simulations with predictive capabilities for realistic systems and setups, including losses and imperfections. The specific results shown in the present work illustrate that with controlled minimization of losses and realistic system parameters for quantum-dot type systems, useful linear cluster states of significant lengths can be generated in the calculations, discussing the possibility of scalability for quantum information processing endeavors.","lang":"eng"}],"status":"public","type":"journal_article","publication":"APL Quantum","article_number":"036110","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142; TP C09: Ideale Erzeugung von Photonenpaaren für Verschränkungsaustausch bei Telekom Wellenlängen","_id":"173"},{"_id":"266","name":"PhoQC: Photonisches Quantencomputing"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"_id":"56","name":"TRR 142 - Project Area C"}],"_id":"62868","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"705"},{"_id":"35"},{"_id":"27"},{"_id":"429"},{"_id":"230"},{"_id":"623"}]},{"type":"journal_article","publication":"Physical Review Research","status":"public","user_id":"60286","department":[{"_id":"15"},{"_id":"170"},{"_id":"230"},{"_id":"569"},{"_id":"429"}],"_id":"49117","language":[{"iso":"eng"}],"article_number":"043158","keyword":["General Physics and Astronomy"],"issue":"4","publication_status":"published","publication_identifier":{"issn":["2643-1564"]},"citation":{"short":"D. Scharwald, T. Meier, P.R. Sharapova, Physical Review Research 5 (2023).","bibtex":"@article{Scharwald_Meier_Sharapova_2023, title={Phase sensitivity of spatially broadband high-gain <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mrow><mml:mi>SU</mml:mi><mml:mo>(</mml:mo><mml:mn>1</mml:mn><mml:mo>,</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math> interferometers}, volume={5}, DOI={10.1103/physrevresearch.5.043158}, number={4043158}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Scharwald, D. and Meier, T. and Sharapova, P. R.}, year={2023} }","mla":"Scharwald, D., et al. “Phase Sensitivity of Spatially Broadband High-Gain <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mrow><mml:Mi>SU</Mml:Mi><mml:Mo>(</Mml:Mo><mml:Mn>1</Mml:Mn><mml:Mo>,</Mml:Mo><mml:Mn>1</Mml:Mn><mml:Mo>)</Mml:Mo></Mml:Mrow></Mml:Math> Interferometers.” Physical Review Research, vol. 5, no. 4, 043158, American Physical Society (APS), 2023, doi:10.1103/physrevresearch.5.043158.","apa":"Scharwald, D., Meier, T., & Sharapova, P. R. (2023). Phase sensitivity of spatially broadband high-gain <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mrow><mml:mi>SU</mml:mi><mml:mo>(</mml:mo><mml:mn>1</mml:mn><mml:mo>,</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math> interferometers. Physical Review Research, 5(4), Article 043158. https://doi.org/10.1103/physrevresearch.5.043158","chicago":"Scharwald, D., T. Meier, and P. R. Sharapova. “Phase Sensitivity of Spatially Broadband High-Gain <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mrow><mml:Mi>SU</Mml:Mi><mml:Mo>(</Mml:Mo><mml:Mn>1</Mml:Mn><mml:Mo>,</Mml:Mo><mml:Mn>1</Mml:Mn><mml:Mo>)</Mml:Mo></Mml:Mrow></Mml:Math> Interferometers.” Physical Review Research 5, no. 4 (2023). https://doi.org/10.1103/physrevresearch.5.043158.","ieee":"D. Scharwald, T. Meier, and P. R. Sharapova, “Phase sensitivity of spatially broadband high-gain <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mrow><mml:mi>SU</mml:mi><mml:mo>(</mml:mo><mml:mn>1</mml:mn><mml:mo>,</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math> interferometers,” Physical Review Research, vol. 5, no. 4, Art. no. 043158, 2023, doi: 10.1103/physrevresearch.5.043158.","ama":"Scharwald D, Meier T, Sharapova PR. Phase sensitivity of spatially broadband high-gain <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mrow><mml:mi>SU</mml:mi><mml:mo>(</mml:mo><mml:mn>1</mml:mn><mml:mo>,</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math> interferometers. Physical Review Research. 2023;5(4). doi:10.1103/physrevresearch.5.043158"},"intvolume":" 5","year":"2023","author":[{"full_name":"Scharwald, D.","last_name":"Scharwald","first_name":"D."},{"first_name":"T.","last_name":"Meier","full_name":"Meier, T."},{"first_name":"P. R.","full_name":"Sharapova, P. R.","last_name":"Sharapova"}],"date_created":"2023-11-22T09:18:02Z","volume":5,"date_updated":"2023-11-22T09:19:02Z","publisher":"American Physical Society (APS)","doi":"10.1103/physrevresearch.5.043158","title":"Phase sensitivity of spatially broadband high-gain SU(1,1) interferometers"},{"year":"2023","issue":"4","title":"Structural fingerprints in the reflectance anisotropy of AlInP(001)","publisher":"American Physical Society (APS)","date_created":"2023-12-14T12:10:58Z","publication":"Physical Review B","language":[{"iso":"eng"}],"citation":{"ama":"Ruiz Alvarado IA, Zare Pour MA, Hannappel T, Schmidt WG. Structural fingerprints in the reflectance anisotropy of AlInP(001). Physical Review B. 2023;108(4). doi:10.1103/physrevb.108.045410","ieee":"I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural fingerprints in the reflectance anisotropy of AlInP(001),” Physical Review B, vol. 108, no. 4, Art. no. 045410, 2023, doi: 10.1103/physrevb.108.045410.","chicago":"Ruiz Alvarado, Isaac Azahel, Mohammad Amin Zare Pour, Thomas Hannappel, and Wolf Gero Schmidt. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” Physical Review B 108, no. 4 (2023). https://doi.org/10.1103/physrevb.108.045410.","bibtex":"@article{Ruiz Alvarado_Zare Pour_Hannappel_Schmidt_2023, title={Structural fingerprints in the reflectance anisotropy of AlInP(001)}, volume={108}, DOI={10.1103/physrevb.108.045410}, number={4045410}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Ruiz Alvarado, Isaac Azahel and Zare Pour, Mohammad Amin and Hannappel, Thomas and Schmidt, Wolf Gero}, year={2023} }","mla":"Ruiz Alvarado, Isaac Azahel, et al. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” Physical Review B, vol. 108, no. 4, 045410, American Physical Society (APS), 2023, doi:10.1103/physrevb.108.045410.","short":"I.A. Ruiz Alvarado, M.A. Zare Pour, T. Hannappel, W.G. Schmidt, Physical Review B 108 (2023).","apa":"Ruiz Alvarado, I. A., Zare Pour, M. A., Hannappel, T., & Schmidt, W. G. (2023). Structural fingerprints in the reflectance anisotropy of AlInP(001). Physical Review B, 108(4), Article 045410. https://doi.org/10.1103/physrevb.108.045410"},"intvolume":" 108","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.108.045410","date_updated":"2023-12-14T12:24:25Z","author":[{"orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado","id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","first_name":"Isaac Azahel"},{"full_name":"Zare Pour, Mohammad Amin","last_name":"Zare Pour","first_name":"Mohammad Amin"},{"first_name":"Thomas","last_name":"Hannappel","full_name":"Hannappel, Thomas"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"volume":108,"status":"public","type":"journal_article","article_number":"045410","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"49634","user_id":"79462","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}]},{"keyword":["tet_topic_phc","tet_topic_qd"],"language":[{"iso":"eng"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"173","name":"TRR 142 - C09: TRR 142 - Subproject C09","grant_number":"231447078"},{"grant_number":"231447078","_id":"167","name":"TRR 142 - B06: TRR 142 - Subproject B06"},{"_id":"53","name":"TRR 142: TRR 142","grant_number":"231447078"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - C: TRR 142 - Project Area C","_id":"56"}],"_id":"43246","user_id":"16199","department":[{"_id":"61"},{"_id":"230"},{"_id":"429"},{"_id":"623"},{"_id":"15"},{"_id":"35"},{"_id":"170"},{"_id":"297"}],"abstract":[{"text":"The biexciton-exciton emission cascade commonly used in quantum-dot systems to generate polarization entanglement yields photons with intrinsically limited indistinguishability. In the present work we focus on the generation of pairs of photons with high degrees of polarization entanglement and simultaneously high indistinguishibility. We achieve this goal by selectively reducing the biexciton lifetime with an optical resonator. We demonstrate that a suitably tailored circular Bragg reflector fulfills the requirements of sufficient selective Purcell enhancement of biexciton emission paired with spectrally broad photon extraction and two-fold degenerate optical modes. Our in-depth theoretical study combines (i) the optimization of realistic photonic structures solving Maxwell's equations from which model parameters are extracted as input for (ii) microscopic simulations of quantum-dot cavity excitation dynamics with full access to photon properties. We report non-trivial dependencies on system parameters and use the predictive power of our combined theoretical approach to determine the optimal range of Purcell enhancement that maximizes indistinguishability and entanglement to near unity values in the telecom C-band at $1550\\,\\mathrm{nm}$.","lang":"eng"}],"status":"public","type":"preprint","title":"On-demand indistinguishable and entangled photons at telecom frequencies using tailored cavity designs","main_file_link":[{"open_access":"1","url":"https://arxiv.org/pdf/2303.13871.pdf"}],"oa":"1","date_updated":"2023-12-21T10:41:17Z","author":[{"full_name":"Bauch, David","last_name":"Bauch","first_name":"David"},{"full_name":"Siebert, Dustin","last_name":"Siebert","first_name":"Dustin"},{"id":"85353","full_name":"Jöns, Klaus","last_name":"Jöns","first_name":"Klaus"},{"full_name":"Förstner, Jens","id":"158","orcid":"0000-0001-7059-9862","last_name":"Förstner","first_name":"Jens"},{"first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","id":"27271","full_name":"Schumacher, Stefan"}],"date_created":"2023-03-31T13:22:05Z","year":"2023","citation":{"ama":"Bauch D, Siebert D, Jöns K, Förstner J, Schumacher S. On-demand indistinguishable and entangled photons at telecom frequencies using tailored cavity designs. Published online 2023.","chicago":"Bauch, David, Dustin Siebert, Klaus Jöns, Jens Förstner, and Stefan Schumacher. “On-Demand Indistinguishable and Entangled Photons at Telecom Frequencies Using Tailored Cavity Designs,” 2023.","ieee":"D. Bauch, D. Siebert, K. Jöns, J. Förstner, and S. Schumacher, “On-demand indistinguishable and entangled photons at telecom frequencies using tailored cavity designs.” 2023.","mla":"Bauch, David, et al. On-Demand Indistinguishable and Entangled Photons at Telecom Frequencies Using Tailored Cavity Designs. 2023.","bibtex":"@article{Bauch_Siebert_Jöns_Förstner_Schumacher_2023, title={On-demand indistinguishable and entangled photons at telecom frequencies using tailored cavity designs}, author={Bauch, David and Siebert, Dustin and Jöns, Klaus and Förstner, Jens and Schumacher, Stefan}, year={2023} }","short":"D. Bauch, D. Siebert, K. Jöns, J. Förstner, S. Schumacher, (2023).","apa":"Bauch, D., Siebert, D., Jöns, K., Förstner, J., & Schumacher, S. (2023). On-demand indistinguishable and entangled photons at telecom frequencies using tailored cavity designs."},"related_material":{"record":[{"id":"48599","relation":"later_version","status":"public"}]}},{"language":[{"iso":"eng"}],"article_number":"043152","keyword":["General Physics and Astronomy"],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"}],"_id":"52122","status":"public","type":"journal_article","publication":"Physical Review Research","doi":"10.1103/physrevresearch.5.043152","title":"Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice","date_created":"2024-02-27T13:57:01Z","author":[{"last_name":"Ali","full_name":"Ali, Usman","first_name":"Usman"},{"last_name":"Holthaus","full_name":"Holthaus, Martin","first_name":"Martin"},{"first_name":"Torsten","id":"344","full_name":"Meier, Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072"}],"volume":5,"date_updated":"2024-02-28T12:53:40Z","publisher":"American Physical Society (APS)","citation":{"ama":"Ali U, Holthaus M, Meier T. Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice. Physical Review Research. 2023;5(4). doi:10.1103/physrevresearch.5.043152","ieee":"U. Ali, M. Holthaus, and T. Meier, “Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice,” Physical Review Research, vol. 5, no. 4, Art. no. 043152, 2023, doi: 10.1103/physrevresearch.5.043152.","chicago":"Ali, Usman, Martin Holthaus, and Torsten Meier. “Chirped Bloch-Harmonic Oscillations in a Parametrically Forced Optical Lattice.” Physical Review Research 5, no. 4 (2023). https://doi.org/10.1103/physrevresearch.5.043152.","apa":"Ali, U., Holthaus, M., & Meier, T. (2023). Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice. Physical Review Research, 5(4), Article 043152. https://doi.org/10.1103/physrevresearch.5.043152","bibtex":"@article{Ali_Holthaus_Meier_2023, title={Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice}, volume={5}, DOI={10.1103/physrevresearch.5.043152}, number={4043152}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Ali, Usman and Holthaus, Martin and Meier, Torsten}, year={2023} }","short":"U. Ali, M. Holthaus, T. Meier, Physical Review Research 5 (2023).","mla":"Ali, Usman, et al. “Chirped Bloch-Harmonic Oscillations in a Parametrically Forced Optical Lattice.” Physical Review Research, vol. 5, no. 4, 043152, American Physical Society (APS), 2023, doi:10.1103/physrevresearch.5.043152."},"intvolume":" 5","year":"2023","issue":"4","publication_status":"published","publication_identifier":{"issn":["2643-1564"]}},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"288"},{"_id":"230"},{"_id":"429"}],"user_id":"16199","_id":"54852","project":[{"grant_number":"231447078","_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"language":[{"iso":"eng"}],"article_number":"1423","publication":"Crystals","type":"journal_article","status":"public","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"}],"volume":13,"date_created":"2024-06-24T06:15:00Z","author":[{"full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"id":"40300","full_name":"Padberg, Laura","last_name":"Padberg","first_name":"Laura"},{"id":"13244","full_name":"Eigner, Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","first_name":"Christof"},{"last_name":"Berth","full_name":"Berth, Gerhard","id":"53","first_name":"Gerhard"},{"first_name":"Christine","full_name":"Silberhorn, Christine","id":"26263","last_name":"Silberhorn"},{"last_name":"Eng","full_name":"Eng, Lukas M.","first_name":"Lukas M."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Rüsing","orcid":"0000-0003-4682-4577","id":"22501","full_name":"Rüsing, Michael","first_name":"Michael"}],"date_updated":"2024-06-24T06:30:23Z","publisher":"MDPI AG","doi":"10.3390/cryst13101423","title":"Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family","issue":"10","publication_identifier":{"issn":["2073-4352"]},"publication_status":"published","intvolume":" 13","citation":{"bibtex":"@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023, title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}, volume={13}, DOI={10.3390/cryst13101423}, number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}, year={2023} }","mla":"Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.","short":"S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).","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","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.","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."},"year":"2023"},{"publisher":"MDPI AG","date_updated":"2024-06-24T06:30:13Z","volume":14,"author":[{"orcid":"0000-0002-2134-3075","last_name":"Bocchini","full_name":"Bocchini, Adriana","id":"58349","first_name":"Adriana"},{"first_name":"Yingjie","last_name":"Xie","full_name":"Xie, Yingjie"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"}],"date_created":"2024-06-24T06:21:04Z","title":"Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles","doi":"10.3390/cryst14010005","publication_identifier":{"issn":["2073-4352"]},"publication_status":"published","issue":"1","year":"2023","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).","bibtex":"@article{Bocchini_Xie_Schmidt_Gerstmann_2023, title={Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles}, volume={14}, DOI={10.3390/cryst14010005}, number={15}, journal={Crystals}, publisher={MDPI AG}, author={Bocchini, Adriana and Xie, Yingjie and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2023} }","mla":"Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no. 1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005.","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.","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"},"_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"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","grant_number":"231447078"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"user_id":"16199","article_number":"5","language":[{"iso":"eng"}],"publication":"Crystals","type":"journal_article","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."}],"status":"public"},{"date_updated":"2024-06-24T06:30:19Z","author":[{"last_name":"Murzakhanov","full_name":"Murzakhanov, F. F.","first_name":"F. F."},{"last_name":"Sadovnikova","full_name":"Sadovnikova, M. A.","first_name":"M. A."},{"full_name":"Mamin, G. V.","last_name":"Mamin","first_name":"G. V."},{"first_name":"S. S.","last_name":"Nagalyuk","full_name":"Nagalyuk, S. S."},{"first_name":"H. J.","full_name":"von Bardeleben, H. J.","last_name":"von Bardeleben"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"V. A.","full_name":"Soltamov, V. A.","last_name":"Soltamov"}],"volume":134,"doi":"10.1063/5.0170099","publication_status":"published","publication_identifier":{"issn":["0021-8979","1089-7550"]},"citation":{"bibtex":"@article{Murzakhanov_Sadovnikova_Mamin_Nagalyuk_von Bardeleben_Schmidt_Biktagirov_Gerstmann_Soltamov_2023, title={14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study}, volume={134}, DOI={10.1063/5.0170099}, number={12}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Murzakhanov, F. F. and Sadovnikova, M. A. and Mamin, G. V. and Nagalyuk, S. S. and von Bardeleben, H. J. and Schmidt, Wolf Gero and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2023} }","short":"F.F. Murzakhanov, M.A. Sadovnikova, G.V. Mamin, S.S. Nagalyuk, H.J. von Bardeleben, W.G. Schmidt, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Journal of Applied Physics 134 (2023).","mla":"Murzakhanov, F. F., et al. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics, vol. 134, no. 12, AIP Publishing, 2023, doi:10.1063/5.0170099.","apa":"Murzakhanov, F. F., Sadovnikova, M. A., Mamin, G. V., Nagalyuk, S. S., von Bardeleben, H. J., Schmidt, W. G., Biktagirov, T., Gerstmann, U., & Soltamov, V. A. (2023). 14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study. Journal of Applied Physics, 134(12). https://doi.org/10.1063/5.0170099","ieee":"F. F. Murzakhanov et al., “14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study,” Journal of Applied Physics, vol. 134, no. 12, 2023, doi: 10.1063/5.0170099.","chicago":"Murzakhanov, F. F., M. A. Sadovnikova, G. V. Mamin, S. S. Nagalyuk, H. J. von Bardeleben, Wolf Gero Schmidt, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics 134, no. 12 (2023). https://doi.org/10.1063/5.0170099.","ama":"Murzakhanov FF, Sadovnikova MA, Mamin GV, et al. 14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study. Journal of Applied Physics. 2023;134(12). doi:10.1063/5.0170099"},"intvolume":" 134","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"54853","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"27"},{"_id":"230"}],"type":"journal_article","status":"public","publisher":"AIP Publishing","date_created":"2024-06-24T06:18:17Z","title":"14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study","issue":"12","year":"2023","language":[{"iso":"eng"}],"publication":"Journal of Applied Physics","abstract":[{"text":"The nitrogen-vacancy (NV) centers (NCVSi)− in 4H silicon carbide (SiC) constitute an ensemble of spin S = 1 solid state qubits interacting with the surrounding 14N and 29Si nuclei. As quantum applications based on a polarization transfer from the electron spin to the nuclei require the knowledge of the electron–nuclear interaction parameters, we have used high-frequency (94 GHz) electron–nuclear double resonance spectroscopy combined with first-principles density functional theory to investigate the hyperfine and nuclear quadrupole interactions of the basal and axial NV centers. We observed that the four inequivalent NV configurations (hk, kh, hh, and kk) exhibit different electron–nuclear interaction parameters, suggesting that each NV center may act as a separate optically addressable qubit. Finally, we rationalized the observed differences in terms of distinctions in the local atomic structures of the NV configurations. Thus, our results provide the basic knowledge for an extension of quantum protocols involving the 14N nuclear spin.","lang":"eng"}]},{"citation":{"bibtex":"@article{Rosenthal_Biktagirov_Schmidt_Wilhelm_2023, title={Synthesis of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites and their evaluation as photocatalysts}, volume={13}, DOI={10.1039/d3cy00461a}, number={15}, journal={Catalysis Science &amp; Technology}, publisher={Royal Society of Chemistry (RSC)}, author={Rosenthal, Marta and Biktagirov, Timur and Schmidt, Wolf Gero and Wilhelm, René}, year={2023}, pages={4367–4377} }","short":"M. Rosenthal, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Catalysis Science &amp; Technology 13 (2023) 4367–4377.","mla":"Rosenthal, Marta, et al. “Synthesis of New Graphene Oxide/TiO2 and TiO2/SiO2 Nanocomposites and Their Evaluation as Photocatalysts.” Catalysis Science &amp; Technology, vol. 13, no. 15, Royal Society of Chemistry (RSC), 2023, pp. 4367–77, doi:10.1039/d3cy00461a.","apa":"Rosenthal, M., Biktagirov, T., Schmidt, W. G., & Wilhelm, R. (2023). Synthesis of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites and their evaluation as photocatalysts. Catalysis Science &amp; Technology, 13(15), 4367–4377. https://doi.org/10.1039/d3cy00461a","ama":"Rosenthal M, Biktagirov T, Schmidt WG, Wilhelm R. Synthesis of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites and their evaluation as photocatalysts. Catalysis Science &amp; Technology. 2023;13(15):4367-4377. doi:10.1039/d3cy00461a","ieee":"M. Rosenthal, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Synthesis of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites and their evaluation as photocatalysts,” Catalysis Science &amp; Technology, vol. 13, no. 15, pp. 4367–4377, 2023, doi: 10.1039/d3cy00461a.","chicago":"Rosenthal, Marta, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Synthesis of New Graphene Oxide/TiO2 and TiO2/SiO2 Nanocomposites and Their Evaluation as Photocatalysts.” Catalysis Science &amp; Technology 13, no. 15 (2023): 4367–77. https://doi.org/10.1039/d3cy00461a."},"intvolume":" 13","page":"4367-4377","publication_status":"published","publication_identifier":{"issn":["2044-4753","2044-4761"]},"doi":"10.1039/d3cy00461a","date_updated":"2024-06-24T06:30:04Z","author":[{"full_name":"Rosenthal, Marta","last_name":"Rosenthal","first_name":"Marta"},{"last_name":"Biktagirov","id":"65612","full_name":"Biktagirov, Timur","first_name":"Timur"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"René","full_name":"Wilhelm, René","last_name":"Wilhelm"}],"volume":13,"status":"public","type":"journal_article","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"54851","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"27"},{"_id":"230"}],"year":"2023","issue":"15","title":"Synthesis of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites and their evaluation as photocatalysts","publisher":"Royal Society of Chemistry (RSC)","date_created":"2024-06-24T06:12:50Z","abstract":[{"lang":"eng","text":"Composites of different graphene oxide types, TiO2 materials, and especially synthetic routes influence the photocatalytic activity of the resulting material."}],"publication":"Catalysis Science & Technology","language":[{"iso":"eng"}]},{"status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"27"},{"_id":"230"}],"user_id":"16199","_id":"54850","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"intvolume":" 127","page":"1973-1980","citation":{"ama":"Meier L, Schmidt WG. Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties. The Journal of Physical Chemistry C. 2023;127(4):1973-1980. doi:10.1021/acs.jpcc.2c07316","ieee":"L. Meier and W. G. Schmidt, “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties,” The Journal of Physical Chemistry C, vol. 127, no. 4, pp. 1973–1980, 2023, doi: 10.1021/acs.jpcc.2c07316.","chicago":"Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.” The Journal of Physical Chemistry C 127, no. 4 (2023): 1973–80. https://doi.org/10.1021/acs.jpcc.2c07316.","mla":"Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.” The Journal of Physical Chemistry C, vol. 127, no. 4, American Chemical Society (ACS), 2023, pp. 1973–80, doi:10.1021/acs.jpcc.2c07316.","short":"L. Meier, W.G. Schmidt, The Journal of Physical Chemistry C 127 (2023) 1973–1980.","bibtex":"@article{Meier_Schmidt_2023, title={Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties}, volume={127}, DOI={10.1021/acs.jpcc.2c07316}, number={4}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Meier, Lukas and Schmidt, Wolf Gero}, year={2023}, pages={1973–1980} }","apa":"Meier, L., & Schmidt, W. G. (2023). Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties. The Journal of Physical Chemistry C, 127(4), 1973–1980. https://doi.org/10.1021/acs.jpcc.2c07316"},"year":"2023","issue":"4","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","doi":"10.1021/acs.jpcc.2c07316","title":"Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties","volume":127,"author":[{"full_name":"Meier, Lukas","last_name":"Meier","first_name":"Lukas"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_created":"2024-06-24T06:10:39Z","date_updated":"2024-06-24T06:30:35Z","publisher":"American Chemical Society (ACS)"},{"type":"research_data","status":"public","abstract":[{"lang":"eng","text":"Dataset of the publication \"Quantum-optical excitations of semiconductor nanostructures in a microcavity using a two-band model and a single-mode quantum field\" H. Rose, A. N. Vasil’ev, O. V. Tikhonova, T. Meier, and P. R. Sharapova, Phys. Rev. A 107, 013703 (2023). ( https://doi.org/10.1103/PhysRevA.107.013703 ). The zip file includes the data on which the plots shown in figures 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, and 11 are based."}],"department":[{"_id":"15"},{"_id":"569"},{"_id":"170"},{"_id":"293"},{"_id":"35"},{"_id":"230"}],"user_id":"16199","_id":"54407","citation":{"ieee":"H. Rose, A. N. Vasil’ev, O. V. Tikhonova, T. Meier, and P. Sharapova, Quantum-optical excitations of semiconductor nanostructures in a microcavity using a two-band model and a single-mode quantum field. LibreCat University, 2023.","chicago":"Rose, Hendrik, Andrey N. Vasil’ev, Olga V. Tikhonova, Torsten Meier, and Polina Sharapova. Quantum-Optical Excitations of Semiconductor Nanostructures in a Microcavity Using a Two-Band Model and a Single-Mode Quantum Field. LibreCat University, 2023. https://doi.org/10.5281/ZENODO.7554556.","ama":"Rose H, Vasil’ev AN, Tikhonova OV, Meier T, Sharapova P. Quantum-Optical Excitations of Semiconductor Nanostructures in a Microcavity Using a Two-Band Model and a Single-Mode Quantum Field. LibreCat University; 2023. doi:10.5281/ZENODO.7554556","apa":"Rose, H., Vasil’ev, A. N., Tikhonova, O. V., Meier, T., & Sharapova, P. (2023). Quantum-optical excitations of semiconductor nanostructures in a microcavity using a two-band model and a single-mode quantum field. LibreCat University. https://doi.org/10.5281/ZENODO.7554556","mla":"Rose, Hendrik, et al. Quantum-Optical Excitations of Semiconductor Nanostructures in a Microcavity Using a Two-Band Model and a Single-Mode Quantum Field. LibreCat University, 2023, doi:10.5281/ZENODO.7554556.","bibtex":"@book{Rose_Vasil’ev_Tikhonova_Meier_Sharapova_2023, title={Quantum-optical excitations of semiconductor nanostructures in a microcavity using a two-band model and a single-mode quantum field}, DOI={10.5281/ZENODO.7554556}, publisher={LibreCat University}, author={Rose, Hendrik and Vasil’ev, Andrey N. and Tikhonova, Olga V. and Meier, Torsten and Sharapova, Polina}, year={2023} }","short":"H. Rose, A.N. Vasil’ev, O.V. Tikhonova, T. Meier, P. Sharapova, Quantum-Optical Excitations of Semiconductor Nanostructures in a Microcavity Using a Two-Band Model and a Single-Mode Quantum Field, LibreCat University, 2023."},"year":"2023","date_created":"2024-05-21T14:34:35Z","author":[{"first_name":"Hendrik","orcid":"0000-0002-3079-5428","last_name":"Rose","id":"55958","full_name":"Rose, Hendrik"},{"first_name":"Andrey N.","last_name":"Vasil'ev","full_name":"Vasil'ev, Andrey N."},{"full_name":"Tikhonova, Olga V.","last_name":"Tikhonova","first_name":"Olga V."},{"first_name":"Torsten","id":"344","full_name":"Meier, Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072"},{"id":"60286","full_name":"Sharapova, Polina","last_name":"Sharapova","first_name":"Polina"}],"publisher":"LibreCat University","date_updated":"2024-07-15T09:35:42Z","doi":"10.5281/ZENODO.7554556","title":"Quantum-optical excitations of semiconductor nanostructures in a microcavity using a two-band model and a single-mode quantum field"},{"type":"research_data","status":"public","abstract":[{"lang":"eng","text":"Dataset of the publication “Analysis of the nonlinear optical response of excitons in type-I and type-II quantum wells including many-body correlations”, A. Trautmann, M. Stein, F. Schäfer, D. Anders, C. Ngo, J. T. Steiner, M. Reichelt, S. Chatterjee, and T. Meier, Proc. SPIE 12419, Ultrafast Phenomena and Nanophotonics XXVII, 124190A (2023) ( https://doi.org/10.1117/12.2650169 ). The zip file includes the data on which the plots are based."}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"35"},{"_id":"230"}],"user_id":"16199","_id":"54398","citation":{"ama":"Trautmann A, Stein M, Schäfer F, et al. Analysis of the Nonlinear Optical Response of Excitons in Type-I and Type-II Quantum Wells Including Many-Body Correlations. LibreCat University; 2023. doi:10.5281/ZENODO.7757178","ieee":"A. Trautmann et al., Analysis of the nonlinear optical response of excitons in type-I and type-II quantum wells including many-body correlations. LibreCat University, 2023.","chicago":"Trautmann, Alexander, Markus Stein, Felix Schäfer, Daniel Anders, Cong Ngo, Johannes Tilmann Steiner, Matthias Reichelt, Sangam Chatterjee, and Torsten Meier. Analysis of the Nonlinear Optical Response of Excitons in Type-I and Type-II Quantum Wells Including Many-Body Correlations. LibreCat University, 2023. https://doi.org/10.5281/ZENODO.7757178.","apa":"Trautmann, A., Stein, M., Schäfer, F., Anders, D., Ngo, C., Steiner, J. T., Reichelt, M., Chatterjee, S., & Meier, T. (2023). Analysis of the nonlinear optical response of excitons in type-I and type-II quantum wells including many-body correlations. LibreCat University. https://doi.org/10.5281/ZENODO.7757178","bibtex":"@book{Trautmann_Stein_Schäfer_Anders_Ngo_Steiner_Reichelt_Chatterjee_Meier_2023, title={Analysis of the nonlinear optical response of excitons in type-I and type-II quantum wells including many-body correlations}, DOI={10.5281/ZENODO.7757178}, publisher={LibreCat University}, author={Trautmann, Alexander and Stein, Markus and Schäfer, Felix and Anders, Daniel and Ngo, Cong and Steiner, Johannes Tilmann and Reichelt, Matthias and Chatterjee, Sangam and Meier, Torsten}, year={2023} }","mla":"Trautmann, Alexander, et al. Analysis of the Nonlinear Optical Response of Excitons in Type-I and Type-II Quantum Wells Including Many-Body Correlations. LibreCat University, 2023, doi:10.5281/ZENODO.7757178.","short":"A. Trautmann, M. Stein, F. Schäfer, D. Anders, C. Ngo, J.T. Steiner, M. Reichelt, S. Chatterjee, T. 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