[{"user_id":"16199","volume":132,"_id":"54865","publisher":"American Physical Society (APS)","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"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ama":"Krenz M, Gerstmann U, Schmidt WG. Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface. <i>Physical Review Letters</i>. 2024;132(7). doi:<a href=\"https://doi.org/10.1103/physrevlett.132.076201\">10.1103/physrevlett.132.076201</a>","bibtex":"@article{Krenz_Gerstmann_Schmidt_2024, title={Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface}, volume={132}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.132.076201\">10.1103/physrevlett.132.076201</a>}, number={7076201}, journal={Physical Review Letters}, publisher={American Physical Society (APS)}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2024} }","mla":"Krenz, Marvin, et al. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” <i>Physical Review Letters</i>, vol. 132, no. 7, 076201, American Physical Society (APS), 2024, doi:<a href=\"https://doi.org/10.1103/physrevlett.132.076201\">10.1103/physrevlett.132.076201</a>.","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” <i>Physical Review Letters</i> 132, no. 7 (2024). <a href=\"https://doi.org/10.1103/physrevlett.132.076201\">https://doi.org/10.1103/physrevlett.132.076201</a>.","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, Physical Review Letters 132 (2024).","apa":"Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2024). Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface. <i>Physical Review Letters</i>, <i>132</i>(7), Article 076201. <a href=\"https://doi.org/10.1103/physrevlett.132.076201\">https://doi.org/10.1103/physrevlett.132.076201</a>","ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface,” <i>Physical Review Letters</i>, vol. 132, no. 7, Art. no. 076201, 2024, doi: <a href=\"https://doi.org/10.1103/physrevlett.132.076201\">10.1103/physrevlett.132.076201</a>."},"doi":"10.1103/physrevlett.132.076201","article_number":"076201","language":[{"iso":"eng"}],"date_updated":"2025-12-05T13:38:22Z","publication_status":"published","intvolume":"       132","title":"Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface","year":"2024","author":[{"id":"52309","full_name":"Krenz, Marvin","last_name":"Krenz","first_name":"Marvin"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["0031-9007","1079-7114"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"429"},{"_id":"27"},{"_id":"230"},{"_id":"35"}],"date_created":"2024-06-24T09:39:42Z","publication":"Physical Review Letters","issue":"7"},{"citation":{"bibtex":"@article{Ruiz Alvarado_Zare Pour_Hannappel_Schmidt_2023, title={Structural fingerprints in the reflectance anisotropy of AlInP(001)}, volume={108}, DOI={<a href=\"https://doi.org/10.1103/physrevb.108.045410\">10.1103/physrevb.108.045410</a>}, 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} }","chicago":"Ruiz Alvarado, Isaac Azahel, Mohammad Amin Zare Pour, Thomas Hannappel, and Wolf Gero Schmidt. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” <i>Physical Review B</i> 108, no. 4 (2023). <a href=\"https://doi.org/10.1103/physrevb.108.045410\">https://doi.org/10.1103/physrevb.108.045410</a>.","ama":"Ruiz Alvarado IA, Zare Pour MA, Hannappel T, Schmidt WG. Structural fingerprints in the reflectance anisotropy of AlInP(001). <i>Physical Review B</i>. 2023;108(4). doi:<a href=\"https://doi.org/10.1103/physrevb.108.045410\">10.1103/physrevb.108.045410</a>","short":"I.A. Ruiz Alvarado, M.A. Zare Pour, T. Hannappel, W.G. Schmidt, Physical Review B 108 (2023).","ieee":"I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural fingerprints in the reflectance anisotropy of AlInP(001),” <i>Physical Review B</i>, vol. 108, no. 4, Art. no. 045410, 2023, doi: <a href=\"https://doi.org/10.1103/physrevb.108.045410\">10.1103/physrevb.108.045410</a>.","apa":"Ruiz Alvarado, I. A., Zare Pour, M. A., Hannappel, T., &#38; Schmidt, W. G. (2023). Structural fingerprints in the reflectance anisotropy of AlInP(001). <i>Physical Review B</i>, <i>108</i>(4), Article 045410. <a href=\"https://doi.org/10.1103/physrevb.108.045410\">https://doi.org/10.1103/physrevb.108.045410</a>","mla":"Ruiz Alvarado, Isaac Azahel, et al. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” <i>Physical Review B</i>, vol. 108, no. 4, 045410, American Physical Society (APS), 2023, doi:<a href=\"https://doi.org/10.1103/physrevb.108.045410\">10.1103/physrevb.108.045410</a>."},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","_id":"49634","publisher":"American Physical Society (APS)","volume":108,"user_id":"79462","issue":"4","publication":"Physical Review B","date_created":"2023-12-14T12:10:58Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}],"type":"journal_article","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"last_name":"Ruiz Alvarado","first_name":"Isaac Azahel","orcid":"0000-0002-4710-1170","full_name":"Ruiz Alvarado, Isaac Azahel","id":"79462"},{"full_name":"Zare Pour, Mohammad Amin","first_name":"Mohammad Amin","last_name":"Zare Pour"},{"full_name":"Hannappel, Thomas","first_name":"Thomas","last_name":"Hannappel"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"title":"Structural fingerprints in the reflectance anisotropy of AlInP(001)","year":"2023","intvolume":"       108","date_updated":"2023-12-14T12:24:25Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"045410","doi":"10.1103/physrevb.108.045410"},{"article_number":"1423","language":[{"iso":"eng"}],"doi":"10.3390/cryst13101423","year":"2023","title":"Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family","publication_identifier":{"issn":["2073-4352"]},"author":[{"full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"id":"40300","full_name":"Padberg, Laura","last_name":"Padberg","first_name":"Laura"},{"last_name":"Eigner","first_name":"Christof","orcid":"https://orcid.org/0000-0002-5693-3083","full_name":"Eigner, Christof","id":"13244"},{"first_name":"Gerhard","last_name":"Berth","full_name":"Berth, Gerhard","id":"53"},{"first_name":"Christine","last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263"},{"first_name":"Lukas M.","last_name":"Eng","full_name":"Eng, Lukas M."},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"},{"id":"22501","first_name":"Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","full_name":"Rüsing, Michael"}],"date_updated":"2024-06-24T06:30:23Z","publication_status":"published","intvolume":"        13","date_created":"2024-06-24T06:15:00Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"288"},{"_id":"230"},{"_id":"429"}],"publication":"Crystals","issue":"10","abstract":[{"text":"<jats:p>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.</jats:p>","lang":"eng"}],"publisher":"MDPI AG","_id":"54852","user_id":"16199","volume":13,"status":"public","citation":{"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.” <i>Crystals</i> 13, no. 10 (2023). <a href=\"https://doi.org/10.3390/cryst13101423\">https://doi.org/10.3390/cryst13101423</a>.","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., &#38; Rüsing, M. (2023). Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. <i>Crystals</i>, <i>13</i>(10), Article 1423. <a href=\"https://doi.org/10.3390/cryst13101423\">https://doi.org/10.3390/cryst13101423</a>","ieee":"S. Neufeld <i>et al.</i>, “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” <i>Crystals</i>, vol. 13, no. 10, Art. no. 1423, 2023, doi: <a href=\"https://doi.org/10.3390/cryst13101423\">10.3390/cryst13101423</a>.","ama":"Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. <i>Crystals</i>. 2023;13(10). doi:<a href=\"https://doi.org/10.3390/cryst13101423\">10.3390/cryst13101423</a>","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={<a href=\"https://doi.org/10.3390/cryst13101423\">10.3390/cryst13101423</a>}, 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.” <i>Crystals</i>, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:<a href=\"https://doi.org/10.3390/cryst13101423\">10.3390/cryst13101423</a>."},"project":[{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","grant_number":"231447078","_id":"53"}]},{"status":"public","_id":"54854","publisher":"MDPI AG","volume":14,"user_id":"16199","citation":{"mla":"Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” <i>Crystals</i>, vol. 14, no. 1, 5, MDPI AG, 2023, doi:<a href=\"https://doi.org/10.3390/cryst14010005\">10.3390/cryst14010005</a>.","ama":"Bocchini A, Xie Y, Schmidt WG, Gerstmann U. Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. <i>Crystals</i>. 2023;14(1). doi:<a href=\"https://doi.org/10.3390/cryst14010005\">10.3390/cryst14010005</a>","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={<a href=\"https://doi.org/10.3390/cryst14010005\">10.3390/cryst14010005</a>}, number={15}, journal={Crystals}, publisher={MDPI AG}, author={Bocchini, Adriana and Xie, Yingjie and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2023} }","apa":"Bocchini, A., Xie, Y., Schmidt, W. G., &#38; Gerstmann, U. (2023). Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. <i>Crystals</i>, <i>14</i>(1), Article 5. <a href=\"https://doi.org/10.3390/cryst14010005\">https://doi.org/10.3390/cryst14010005</a>","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,” <i>Crystals</i>, vol. 14, no. 1, Art. no. 5, 2023, doi: <a href=\"https://doi.org/10.3390/cryst14010005\">10.3390/cryst14010005</a>.","short":"A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (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.” <i>Crystals</i> 14, no. 1 (2023). <a href=\"https://doi.org/10.3390/cryst14010005\">https://doi.org/10.3390/cryst14010005</a>."},"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"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","grant_number":"231447078","_id":"168"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_identifier":{"issn":["2073-4352"]},"author":[{"first_name":"Adriana","orcid":"0000-0002-2134-3075","last_name":"Bocchini","full_name":"Bocchini, Adriana","id":"58349"},{"last_name":"Xie","first_name":"Yingjie","full_name":"Xie, Yingjie"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171"}],"title":"Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles","year":"2023","intvolume":"        14","date_updated":"2024-06-24T06:30:13Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"5","doi":"10.3390/cryst14010005","issue":"1","publication":"Crystals","abstract":[{"text":"<jats:p>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.</jats:p>","lang":"eng"}],"date_created":"2024-06-24T06:21:04Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"type":"journal_article"},{"status":"public","_id":"54853","publisher":"AIP Publishing","user_id":"16199","volume":134,"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={<a href=\"https://doi.org/10.1063/5.0170099\">10.1063/5.0170099</a>}, 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} }","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. <i>Journal of Applied Physics</i>. 2023;134(12). doi:<a href=\"https://doi.org/10.1063/5.0170099\">10.1063/5.0170099</a>","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.” <i>Journal of Applied Physics</i>, vol. 134, no. 12, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0170099\">10.1063/5.0170099</a>.","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.” <i>Journal of Applied Physics</i> 134, no. 12 (2023). <a href=\"https://doi.org/10.1063/5.0170099\">https://doi.org/10.1063/5.0170099</a>.","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).","ieee":"F. F. Murzakhanov <i>et al.</i>, “14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study,” <i>Journal of Applied Physics</i>, vol. 134, no. 12, 2023, doi: <a href=\"https://doi.org/10.1063/5.0170099\">10.1063/5.0170099</a>.","apa":"Murzakhanov, F. F., Sadovnikova, M. A., Mamin, G. V., Nagalyuk, S. S., von Bardeleben, H. J., Schmidt, W. G., Biktagirov, T., Gerstmann, U., &#38; 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. <i>Journal of Applied Physics</i>, <i>134</i>(12). <a href=\"https://doi.org/10.1063/5.0170099\">https://doi.org/10.1063/5.0170099</a>"},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study","year":"2023","author":[{"first_name":"F. F.","last_name":"Murzakhanov","full_name":"Murzakhanov, F. F."},{"first_name":"M. A.","last_name":"Sadovnikova","full_name":"Sadovnikova, M. A."},{"last_name":"Mamin","first_name":"G. V.","full_name":"Mamin, G. V."},{"last_name":"Nagalyuk","first_name":"S. S.","full_name":"Nagalyuk, S. S."},{"full_name":"von Bardeleben, H. J.","last_name":"von Bardeleben","first_name":"H. J."},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"id":"65612","full_name":"Biktagirov, Timur","first_name":"Timur","last_name":"Biktagirov"},{"id":"171","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"},{"first_name":"V. A.","last_name":"Soltamov","full_name":"Soltamov, V. A."}],"publication_identifier":{"issn":["0021-8979","1089-7550"]},"date_updated":"2024-06-24T06:30:19Z","publication_status":"published","intvolume":"       134","language":[{"iso":"eng"}],"doi":"10.1063/5.0170099","publication":"Journal of Applied Physics","issue":"12","abstract":[{"text":"<jats:p>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.</jats:p>","lang":"eng"}],"date_created":"2024-06-24T06:18:17Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"27"},{"_id":"230"}]},{"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ama":"Rosenthal M, Biktagirov T, Schmidt WG, Wilhelm R. Synthesis of new graphene oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> nanocomposites and their evaluation as photocatalysts. <i>Catalysis Science &#38;amp; Technology</i>. 2023;13(15):4367-4377. doi:<a href=\"https://doi.org/10.1039/d3cy00461a\">10.1039/d3cy00461a</a>","bibtex":"@article{Rosenthal_Biktagirov_Schmidt_Wilhelm_2023, title={Synthesis of new graphene oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> nanocomposites and their evaluation as photocatalysts}, volume={13}, DOI={<a href=\"https://doi.org/10.1039/d3cy00461a\">10.1039/d3cy00461a</a>}, number={15}, journal={Catalysis Science &#38;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} }","mla":"Rosenthal, Marta, et al. “Synthesis of New Graphene Oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> Nanocomposites and Their Evaluation as Photocatalysts.” <i>Catalysis Science &#38;amp; Technology</i>, vol. 13, no. 15, Royal Society of Chemistry (RSC), 2023, pp. 4367–77, doi:<a href=\"https://doi.org/10.1039/d3cy00461a\">10.1039/d3cy00461a</a>.","short":"M. Rosenthal, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Catalysis Science &#38;amp; Technology 13 (2023) 4367–4377.","chicago":"Rosenthal, Marta, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Synthesis of New Graphene Oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> Nanocomposites and Their Evaluation as Photocatalysts.” <i>Catalysis Science &#38;amp; Technology</i> 13, no. 15 (2023): 4367–77. <a href=\"https://doi.org/10.1039/d3cy00461a\">https://doi.org/10.1039/d3cy00461a</a>.","apa":"Rosenthal, M., Biktagirov, T., Schmidt, W. G., &#38; Wilhelm, R. (2023). Synthesis of new graphene oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> nanocomposites and their evaluation as photocatalysts. <i>Catalysis Science &#38;amp; Technology</i>, <i>13</i>(15), 4367–4377. <a href=\"https://doi.org/10.1039/d3cy00461a\">https://doi.org/10.1039/d3cy00461a</a>","ieee":"M. Rosenthal, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Synthesis of new graphene oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> nanocomposites and their evaluation as photocatalysts,” <i>Catalysis Science &#38;amp; Technology</i>, vol. 13, no. 15, pp. 4367–4377, 2023, doi: <a href=\"https://doi.org/10.1039/d3cy00461a\">10.1039/d3cy00461a</a>."},"status":"public","volume":13,"user_id":"16199","_id":"54851","publisher":"Royal Society of Chemistry (RSC)","page":"4367-4377","abstract":[{"text":"<jats:p>Composites of different graphene oxide types, TiO<jats:sub>2</jats:sub> materials, and especially synthetic routes influence the photocatalytic activity of the resulting material.</jats:p>","lang":"eng"}],"issue":"15","publication":"Catalysis Science &amp; Technology","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"27"},{"_id":"230"}],"type":"journal_article","date_created":"2024-06-24T06:12:50Z","intvolume":"        13","date_updated":"2024-06-24T06:30:04Z","publication_status":"published","publication_identifier":{"issn":["2044-4753","2044-4761"]},"author":[{"last_name":"Rosenthal","first_name":"Marta","full_name":"Rosenthal, Marta"},{"full_name":"Biktagirov, Timur","first_name":"Timur","last_name":"Biktagirov","id":"65612"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"full_name":"Wilhelm, René","last_name":"Wilhelm","first_name":"René"}],"year":"2023","title":"Synthesis of new graphene oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> nanocomposites and their evaluation as photocatalysts","doi":"10.1039/d3cy00461a","language":[{"iso":"eng"}]},{"publication":"The Journal of Physical Chemistry C","issue":"4","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"27"},{"_id":"230"}],"type":"journal_article","date_created":"2024-06-24T06:10:39Z","intvolume":"       127","publication_status":"published","date_updated":"2024-06-24T06:30:35Z","publication_identifier":{"issn":["1932-7447","1932-7455"]},"author":[{"last_name":"Meier","first_name":"Lukas","full_name":"Meier, Lukas"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"year":"2023","title":"Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties","doi":"10.1021/acs.jpcc.2c07316","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ieee":"L. Meier and W. G. Schmidt, “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties,” <i>The Journal of Physical Chemistry C</i>, vol. 127, no. 4, pp. 1973–1980, 2023, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.2c07316\">10.1021/acs.jpcc.2c07316</a>.","apa":"Meier, L., &#38; Schmidt, W. G. (2023). Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties. <i>The Journal of Physical Chemistry C</i>, <i>127</i>(4), 1973–1980. <a href=\"https://doi.org/10.1021/acs.jpcc.2c07316\">https://doi.org/10.1021/acs.jpcc.2c07316</a>","chicago":"Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.” <i>The Journal of Physical Chemistry C</i> 127, no. 4 (2023): 1973–80. <a href=\"https://doi.org/10.1021/acs.jpcc.2c07316\">https://doi.org/10.1021/acs.jpcc.2c07316</a>.","short":"L. Meier, W.G. Schmidt, The Journal of Physical Chemistry C 127 (2023) 1973–1980.","mla":"Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.” <i>The Journal of Physical Chemistry C</i>, vol. 127, no. 4, American Chemical Society (ACS), 2023, pp. 1973–80, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.2c07316\">10.1021/acs.jpcc.2c07316</a>.","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={<a href=\"https://doi.org/10.1021/acs.jpcc.2c07316\">10.1021/acs.jpcc.2c07316</a>}, 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} }","ama":"Meier L, Schmidt WG. Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties. <i>The Journal of Physical Chemistry C</i>. 2023;127(4):1973-1980. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.2c07316\">10.1021/acs.jpcc.2c07316</a>"},"status":"public","volume":127,"user_id":"16199","publisher":"American Chemical Society (ACS)","_id":"54850","page":"1973-1980"},{"date_created":"2023-04-16T18:14:24Z","type":"journal_article","keyword":["General Chemistry","Catalysis","Organic Chemistry"],"department":[{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"publication":"Chemistry – A European Journal","issue":"22","extern":"1","abstract":[{"text":"A series of new organic donor–π–acceptor dyes incorporating a diquat moiety as a novel electron-acceptor unit have been synthesized and characterized. The analytical data were supported by DFT calculations. These dyes were explored in the aerobic thiocyanation of indoles and pyrroles. Here they showed a high photocatalytic activity under visible light, giving isolated yields of up to 97 %. In addition, the photocatalytic activity of standalone diquat and methyl viologen through formation of an electron donor acceptor complex is presented.","lang":"eng"}],"related_material":{"link":[{"url":"https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202203541&file=chem202203541-sup-0001-misc_information.pdf","relation":"supplementary_material"}]},"main_file_link":[{"open_access":"1","url":"https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202203541"}],"language":[{"iso":"eng"}],"doi":"10.1002/chem.202203541","year":"2023","title":"Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation","author":[{"full_name":"Meier, Armin","first_name":"Armin","last_name":"Meier"},{"id":"78800","orcid":"0000-0002-8481-4161","last_name":"Badalov","first_name":"Sabuhi","full_name":"Badalov, Sabuhi"},{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Wilhelm, René","first_name":"René","last_name":"Wilhelm"}],"publication_identifier":{"issn":["0947-6539","1521-3765"]},"publication_status":"published","date_updated":"2023-06-26T02:29:15Z","article_type":"original","oa":"1","citation":{"apa":"Meier, A., Badalov, S., Biktagirov, T., Schmidt, W. G., &#38; Wilhelm, R. (2023). Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. <i>Chemistry – A European Journal</i>, <i>29</i>(22), e202203541. <a href=\"https://doi.org/10.1002/chem.202203541\">https://doi.org/10.1002/chem.202203541</a>","ieee":"A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,” <i>Chemistry – A European Journal</i>, vol. 29, no. 22, p. e202203541, 2023, doi: <a href=\"https://doi.org/10.1002/chem.202203541\">10.1002/chem.202203541</a>.","short":"A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry – A European Journal 29 (2023) e202203541.","chicago":"Meier, Armin, Sabuhi Badalov, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” <i>Chemistry – A European Journal</i> 29, no. 22 (2023): e202203541. <a href=\"https://doi.org/10.1002/chem.202203541\">https://doi.org/10.1002/chem.202203541</a>.","mla":"Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” <i>Chemistry – A European Journal</i>, vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:<a href=\"https://doi.org/10.1002/chem.202203541\">10.1002/chem.202203541</a>.","ama":"Meier A, Badalov S, Biktagirov T, Schmidt WG, Wilhelm R. Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. <i>Chemistry – A European Journal</i>. 2023;29(22):e202203541. doi:<a href=\"https://doi.org/10.1002/chem.202203541\">10.1002/chem.202203541</a>","bibtex":"@article{Meier_Badalov_Biktagirov_Schmidt_Wilhelm_2023, title={Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation}, volume={29}, DOI={<a href=\"https://doi.org/10.1002/chem.202203541\">10.1002/chem.202203541</a>}, number={22}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Meier, Armin and Badalov, Sabuhi and Biktagirov, Timur and Schmidt, Wolf Gero and Wilhelm, René}, year={2023}, pages={e202203541} }"},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":" e202203541","_id":"43827","publisher":"Wiley","user_id":"78800","volume":" 29","status":"public"},{"publication_status":"published","date_updated":"2025-09-18T12:08:56Z","year":"2023","title":"Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance","status":"public","author":[{"full_name":"Eigner, Christof","orcid":"https://orcid.org/0000-0002-5693-3083","first_name":"Christof","last_name":"Eigner","id":"13244"},{"id":"40300","full_name":"Padberg, Laura","last_name":"Padberg","first_name":"Laura"},{"last_name":"Quiring","first_name":"Viktor","full_name":"Quiring, Viktor"},{"orcid":"0000-0002-2134-3075","first_name":"Adriana","last_name":"Bocchini","full_name":"Bocchini, Adriana","id":"58349"},{"id":"55095","full_name":"Santandrea, Matteo","last_name":"Santandrea","orcid":"0000-0001-5718-358X","first_name":"Matteo"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"},{"last_name":"Silberhorn","first_name":"Christine","full_name":"Silberhorn, Christine","id":"26263"}],"user_id":"16199","doi":"10.1364/cleo_at.2023.jw2a.57","_id":"61362","publisher":"Optica Publishing Group","language":[{"iso":"eng"}],"abstract":[{"text":"<jats:p>We study the interaction of gray tracking and DC ionic conductivity in Potassium Titanyl Phosphate (KTiOPO<jats:sub>4</jats:sub>, KTP) and present a novel way to reduce conductivity via a potassium nitrate treatment improving the device quality.</jats:p>","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"name":"TRR 142 - Subproject A11","_id":"166"}],"publication":"CLEO 2023","citation":{"bibtex":"@inproceedings{Eigner_Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_2023, title={Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance}, DOI={<a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">10.1364/cleo_at.2023.jw2a.57</a>}, 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} }","ama":"Eigner C, Padberg L, Quiring V, et al. Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance. In: <i>CLEO 2023</i>. Optica Publishing Group; 2023. doi:<a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">10.1364/cleo_at.2023.jw2a.57</a>","mla":"Eigner, Christof, et al. “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance.” <i>CLEO 2023</i>, Optica Publishing Group, 2023, doi:<a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">10.1364/cleo_at.2023.jw2a.57</a>.","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.","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 <i>CLEO 2023</i>. Optica Publishing Group, 2023. <a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">https://doi.org/10.1364/cleo_at.2023.jw2a.57</a>.","ieee":"C. Eigner <i>et al.</i>, “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance,” 2023, doi: <a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">10.1364/cleo_at.2023.jw2a.57</a>.","apa":"Eigner, C., Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., &#38; Silberhorn, C. (2023). Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance. <i>CLEO 2023</i>. <a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">https://doi.org/10.1364/cleo_at.2023.jw2a.57</a>"},"type":"conference","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"288"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"date_created":"2025-09-18T12:06:19Z"},{"doi":"10.1016/b978-0-323-85669-0.00113-6","user_id":"16199","language":[{"iso":"eng"}],"_id":"61360","publisher":"Elsevier","date_updated":"2025-09-18T12:00:59Z","publication_status":"published","author":[{"full_name":"Hajduk, Andreas","first_name":"Andreas","last_name":"Hajduk"},{"last_name":"Zare Pour","first_name":"Mohammad Amin","full_name":"Zare Pour, Mohammad Amin"},{"last_name":"Paszuk","first_name":"Agnieszka","full_name":"Paszuk, Agnieszka"},{"last_name":"Guidat","first_name":"Margot","full_name":"Guidat, Margot"},{"full_name":"Löw, Mario","last_name":"Löw","first_name":"Mario"},{"full_name":"Ullmann, Fabian","last_name":"Ullmann","first_name":"Fabian"},{"last_name":"Moritz","first_name":"Dominik C.","full_name":"Moritz, Dominik C."},{"full_name":"Hofmann, Jan P.","last_name":"Hofmann","first_name":"Jan P."},{"full_name":"Krischok, Stefan","first_name":"Stefan","last_name":"Krischok"},{"full_name":"Runge, Erich","last_name":"Runge","first_name":"Erich"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"last_name":"Jaegermann","first_name":"Wolfram","full_name":"Jaegermann, Wolfram"},{"full_name":"May, Matthias M.","last_name":"May","first_name":"Matthias M."},{"full_name":"Hannappel, Thomas","last_name":"Hannappel","first_name":"Thomas"}],"publication_identifier":{"isbn":["9780323856706"]},"title":"(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure","status":"public","year":"2023","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"type":"book_chapter","date_created":"2025-09-18T11:55:30Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"bibtex":"@inbook{Hajduk_Zare Pour_Paszuk_Guidat_Löw_Ullmann_Moritz_Hofmann_Krischok_Runge_et al._2023, title={(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure}, DOI={<a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">10.1016/b978-0-323-85669-0.00113-6</a>}, booktitle={Encyclopedia of Solid-Liquid Interfaces}, publisher={Elsevier}, author={Hajduk, Andreas and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Guidat, Margot and Löw, Mario and Ullmann, Fabian and Moritz, Dominik C. and Hofmann, Jan P. and Krischok, Stefan and Runge, Erich and et al.}, year={2023} }","ama":"Hajduk A, Zare Pour MA, Paszuk A, et al. (Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure. In: <i>Encyclopedia of Solid-Liquid Interfaces</i>. Elsevier; 2023. doi:<a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">10.1016/b978-0-323-85669-0.00113-6</a>","mla":"Hajduk, Andreas, et al. “(Photo-)Electrochemical Reactions on Semiconductor Surfaces, Part B: III-V Surfaces–Atomic and Electronic Structure.” <i>Encyclopedia of Solid-Liquid Interfaces</i>, Elsevier, 2023, doi:<a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">10.1016/b978-0-323-85669-0.00113-6</a>.","chicago":"Hajduk, Andreas, Mohammad Amin Zare Pour, Agnieszka Paszuk, Margot Guidat, Mario Löw, Fabian Ullmann, Dominik C. Moritz, et al. “(Photo-)Electrochemical Reactions on Semiconductor Surfaces, Part B: III-V Surfaces–Atomic and Electronic Structure.” In <i>Encyclopedia of Solid-Liquid Interfaces</i>. Elsevier, 2023. <a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">https://doi.org/10.1016/b978-0-323-85669-0.00113-6</a>.","short":"A. Hajduk, M.A. Zare Pour, A. Paszuk, M. Guidat, M. Löw, F. Ullmann, D.C. Moritz, J.P. Hofmann, S. Krischok, E. Runge, W.G. Schmidt, W. Jaegermann, M.M. May, T. Hannappel, in: Encyclopedia of Solid-Liquid Interfaces, Elsevier, 2023.","ieee":"A. Hajduk <i>et al.</i>, “(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure,” in <i>Encyclopedia of Solid-Liquid Interfaces</i>, Elsevier, 2023.","apa":"Hajduk, A., Zare Pour, M. A., Paszuk, A., Guidat, M., Löw, M., Ullmann, F., Moritz, D. C., Hofmann, J. P., Krischok, S., Runge, E., Schmidt, W. G., Jaegermann, W., May, M. M., &#38; Hannappel, T. (2023). (Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure. In <i>Encyclopedia of Solid-Liquid Interfaces</i>. Elsevier. <a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">https://doi.org/10.1016/b978-0-323-85669-0.00113-6</a>"},"publication":"Encyclopedia of Solid-Liquid Interfaces"},{"publisher":"Wiley","_id":"54849","volume":260,"user_id":"16199","status":"public","citation":{"mla":"Kozub, Agnieszka L., et al. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” <i>Physica Status Solidi (b)</i>, vol. 260, no. 2, Wiley, 2022, doi:<a href=\"https://doi.org/10.1002/pssb.202200453\">10.1002/pssb.202200453</a>.","bibtex":"@article{Kozub_Gerstmann_Schmidt_2022, title={Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons}, volume={260}, DOI={<a href=\"https://doi.org/10.1002/pssb.202200453\">10.1002/pssb.202200453</a>}, number={2}, journal={physica status solidi (b)}, publisher={Wiley}, author={Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022} }","ama":"Kozub AL, Gerstmann U, Schmidt WG. Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons. <i>physica status solidi (b)</i>. 2022;260(2). doi:<a href=\"https://doi.org/10.1002/pssb.202200453\">10.1002/pssb.202200453</a>","ieee":"A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons,” <i>physica status solidi (b)</i>, vol. 260, no. 2, 2022, doi: <a href=\"https://doi.org/10.1002/pssb.202200453\">10.1002/pssb.202200453</a>.","apa":"Kozub, A. L., Gerstmann, U., &#38; Schmidt, W. G. (2022). Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons. <i>Physica Status Solidi (b)</i>, <i>260</i>(2). <a href=\"https://doi.org/10.1002/pssb.202200453\">https://doi.org/10.1002/pssb.202200453</a>","chicago":"Kozub, Agnieszka L., Uwe Gerstmann, and Wolf Gero Schmidt. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” <i>Physica Status Solidi (b)</i> 260, no. 2 (2022). <a href=\"https://doi.org/10.1002/pssb.202200453\">https://doi.org/10.1002/pssb.202200453</a>.","short":"A.L. Kozub, U. Gerstmann, W.G. Schmidt, Physica Status Solidi (b) 260 (2022)."},"project":[{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","grant_number":"231447078","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"doi":"10.1002/pssb.202200453","author":[{"full_name":"Kozub, Agnieszka L.","last_name":"Kozub","first_name":"Agnieszka L."},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["0370-1972","1521-3951"]},"title":"Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons","year":"2022","intvolume":"       260","date_updated":"2024-06-24T06:02:58Z","publication_status":"published","date_created":"2024-06-24T05:59:11Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"type":"journal_article","publication":"physica status solidi (b)","issue":"2","abstract":[{"text":"<jats:sec><jats:label /><jats:p>The third‐order susceptibility  of lithium niobate (LiNbO<jats:sub>3</jats:sub>) is calculated within a Berry‐phase formulation of the dynamical polarization based on the electronic structure obtained within density‐functional theory (DFT). Maximum  values of the order of  m V are calculated for photon energies between 1.2 and 2 eV, i.e., in the lower half of the optical bandgap of lithium niobate. Both free and bound electron (bi)polarons are found to lead to a remarkable enhancement of the third‐order susceptibility for photon energies below 1 eV.</jats:p></jats:sec>","lang":"eng"}]},{"abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>Polarons 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.</jats:p>","lang":"eng"}],"publication":"Applied Physics A","keyword":["General Materials Science","General Chemistry"],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"date_created":"2023-01-20T11:18:44Z","publication_status":"published","date_updated":"2023-04-21T11:06:37Z","intvolume":"       128","title":"Bound polaron formation in lithium niobate from ab initio molecular dynamics","year":"2022","publication_identifier":{"issn":["0947-8396","1432-0630"]},"author":[{"full_name":"Krenz, Marvin","last_name":"Krenz","first_name":"Marvin","id":"52309"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}],"doi":"10.1007/s00339-022-05577-y","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}],"citation":{"chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” <i>Applied Physics A</i> 128 (2022): 480. <a href=\"https://doi.org/10.1007/s00339-022-05577-y\">https://doi.org/10.1007/s00339-022-05577-y</a>.","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.","apa":"Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2022). Bound polaron formation in lithium niobate from ab initio molecular dynamics. <i>Applied Physics A</i>, <i>128</i>, 480. <a href=\"https://doi.org/10.1007/s00339-022-05577-y\">https://doi.org/10.1007/s00339-022-05577-y</a>","ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” <i>Applied Physics A</i>, vol. 128, p. 480, 2022, doi: <a href=\"https://doi.org/10.1007/s00339-022-05577-y\">10.1007/s00339-022-05577-y</a>.","ama":"Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate from ab initio molecular dynamics. <i>Applied Physics A</i>. 2022;128:480. doi:<a href=\"https://doi.org/10.1007/s00339-022-05577-y\">10.1007/s00339-022-05577-y</a>","bibtex":"@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={<a href=\"https://doi.org/10.1007/s00339-022-05577-y\">10.1007/s00339-022-05577-y</a>}, 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} }","mla":"Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” <i>Applied Physics A</i>, vol. 128, Springer Science and Business Media LLC, 2022, p. 480, doi:<a href=\"https://doi.org/10.1007/s00339-022-05577-y\">10.1007/s00339-022-05577-y</a>."},"status":"public","user_id":"171","volume":128,"page":"480","publisher":"Springer Science and Business Media LLC","_id":"37711"},{"title":"DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking","year":"2022","publication_identifier":{"issn":["2073-4352"]},"author":[{"full_name":"Padberg, Laura","last_name":"Padberg","first_name":"Laura","id":"40300"},{"full_name":"Quiring, Viktor","last_name":"Quiring","first_name":"Viktor"},{"id":"58349","full_name":"Bocchini, Adriana","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"id":"55095","full_name":"Santandrea, Matteo","first_name":"Matteo","orcid":"0000-0001-5718-358X","last_name":"Santandrea"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"id":"26263","last_name":"Silberhorn","first_name":"Christine","full_name":"Silberhorn, Christine"},{"id":"13244","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","first_name":"Christof","full_name":"Eigner, Christof"}],"date_updated":"2023-04-21T11:07:11Z","intvolume":"        12","main_file_link":[{"open_access":"1"}],"language":[{"iso":"eng"}],"doi":"10.3390/cryst12101359","publication":"Crystals","abstract":[{"text":"We study the DC conductivity in potassium titanyl phosphate (KTiOPO4, KTP) and its isomorphs KTiOAsO4 (KTA) and Rb1%K99%TiOPO4 (RKTP) and introduce a method by which to reduce the overall ionic conductivity in KTP by a potassium nitrate treatment. Furthermore, we create so-called gray tracking in KTP and investigate the ionic conductivity in theses areas. A local unintended reduction of the ionic conductivity is observed in the gray-tracked regions, which also induce additional optical absorption in the material. We show that a thermal treatment in an oxygen-rich atmosphere removes the gray tracking and brings the ionic conductivity as well as the optical transmission back to the original level. These studies can help to choose the best material and treatment for specific applications.","lang":"eng"}],"date_created":"2022-09-26T13:12:48Z","type":"journal_article","department":[{"_id":"15"},{"_id":"288"},{"_id":"623"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"status":"public","page":"1359","_id":"33484","user_id":"171","volume":12,"citation":{"apa":"Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., Silberhorn, C., &#38; Eigner, C. (2022). DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. <i>Crystals</i>, <i>12</i>, 1359. <a href=\"https://doi.org/10.3390/cryst12101359\">https://doi.org/10.3390/cryst12101359</a>","ieee":"L. Padberg <i>et al.</i>, “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” <i>Crystals</i>, vol. 12, p. 1359, 2022, doi: <a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>.","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.” <i>Crystals</i> 12 (2022): 1359. <a href=\"https://doi.org/10.3390/cryst12101359\">https://doi.org/10.3390/cryst12101359</a>.","short":"L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.","mla":"Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” <i>Crystals</i>, vol. 12, 2022, p. 1359, doi:<a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>.","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. <i>Crystals</i>. 2022;12:1359. doi:<a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>","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={<a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>}, 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} }"},"project":[{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"}],"oa":"1"},{"user_id":"16199","ddc":["530"],"volume":5,"funded_apc":"1","_id":"26627","publisher":"IOP Publishing","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000721060500001"]},"quality_controlled":"1","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"}],"file_date_updated":"2021-11-22T17:57:00Z","isi":"1","citation":{"mla":"Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>.","bibtex":"@article{Neufeld_Schindlmayr_Schmidt_2022, title={Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4}, volume={5}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>}, number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022} }","ama":"Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. <i>Journal of Physics: Materials</i>. 2022;5(1). doi:<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>","ieee":"S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, Art. no. 015002, 2022, doi: <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>.","apa":"Neufeld, S., Schindlmayr, A., &#38; Schmidt, W. G. (2022). Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. <i>Journal of Physics: Materials</i>, <i>5</i>(1), Article 015002. <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">https://doi.org/10.1088/2515-7639/ac3384</a>","short":"S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).","chicago":"Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” <i>Journal of Physics: Materials</i> 5, no. 1 (2022). <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">https://doi.org/10.1088/2515-7639/ac3384</a>."},"doi":"10.1088/2515-7639/ac3384","article_number":"015002","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2023-04-20T14:01:16Z","article_type":"original","intvolume":"         5","year":"2022","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","publication_identifier":{"eissn":["2515-7639"]},"author":[{"full_name":"Neufeld, Sergej","first_name":"Sergej","last_name":"Neufeld","id":"23261"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"type":"journal_article","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"file":[{"file_name":"Neufeld_2022_J._Phys._Mater._5_015002.pdf","file_size":2687065,"access_level":"open_access","relation":"main_file","date_updated":"2021-11-22T17:57:00Z","file_id":"27705","content_type":"application/pdf","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","creator":"schindlm","date_created":"2021-11-22T17:57:00Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)"}],"date_created":"2021-10-20T13:00:04Z","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."}],"issue":"1","publication":"Journal of Physics: Materials"},{"volume":259,"user_id":"16199","publisher":"Wiley","_id":"37656","status":"public","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” <i>Physica Status Solidi (b)</i>, vol. 259, no. 11, 2200308, Wiley, 2022, doi:<a href=\"https://doi.org/10.1002/pssb.202200308\">10.1002/pssb.202200308</a>.","ama":"Glahn LJ, Ruiz Alvarado IA, Neufeld S, et al. Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties. <i>physica status solidi (b)</i>. 2022;259(11). doi:<a href=\"https://doi.org/10.1002/pssb.202200308\">10.1002/pssb.202200308</a>","bibtex":"@article{Glahn_Ruiz Alvarado_Neufeld_Zare Pour_Paszuk_Ostheimer_Shekarabi_Romanyuk_Moritz_Hofmann_et al._2022, title={Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties}, volume={259}, DOI={<a href=\"https://doi.org/10.1002/pssb.202200308\">10.1002/pssb.202200308</a>}, number={112200308}, journal={physica status solidi (b)}, publisher={Wiley}, author={Glahn, Luis Joel and Ruiz Alvarado, Isaac Azahel and Neufeld, Sergej and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Ostheimer, David and Shekarabi, Sahar and Romanyuk, Oleksandr and Moritz, Dominik Christian and Hofmann, Jan Philipp and et al.}, year={2022} }","apa":"Glahn, L. J., Ruiz Alvarado, I. A., Neufeld, S., Zare Pour, M. A., Paszuk, A., Ostheimer, D., Shekarabi, S., Romanyuk, O., Moritz, D. C., Hofmann, J. P., Jaegermann, W., Hannappel, T., &#38; Schmidt, W. G. (2022). Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties. <i>Physica Status Solidi (b)</i>, <i>259</i>(11), Article 2200308. <a href=\"https://doi.org/10.1002/pssb.202200308\">https://doi.org/10.1002/pssb.202200308</a>","ieee":"L. J. Glahn <i>et al.</i>, “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties,” <i>physica status solidi (b)</i>, vol. 259, no. 11, Art. no. 2200308, 2022, doi: <a href=\"https://doi.org/10.1002/pssb.202200308\">10.1002/pssb.202200308</a>.","short":"L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D. Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022).","chicago":"Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” <i>Physica Status Solidi (b)</i> 259, no. 11 (2022). <a href=\"https://doi.org/10.1002/pssb.202200308\">https://doi.org/10.1002/pssb.202200308</a>."},"doi":"10.1002/pssb.202200308","language":[{"iso":"eng"}],"article_number":"2200308","intvolume":"       259","publication_status":"published","date_updated":"2023-04-20T13:59:01Z","author":[{"full_name":"Glahn, Luis Joel","last_name":"Glahn","first_name":"Luis Joel"},{"id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","last_name":"Ruiz Alvarado","first_name":"Isaac Azahel","orcid":"0000-0002-4710-1170"},{"full_name":"Neufeld, Sergej","first_name":"Sergej","last_name":"Neufeld"},{"first_name":"Mohammad Amin","last_name":"Zare Pour","full_name":"Zare Pour, Mohammad Amin"},{"last_name":"Paszuk","first_name":"Agnieszka","full_name":"Paszuk, Agnieszka"},{"first_name":"David","last_name":"Ostheimer","full_name":"Ostheimer, David"},{"full_name":"Shekarabi, Sahar","last_name":"Shekarabi","first_name":"Sahar"},{"full_name":"Romanyuk, Oleksandr","last_name":"Romanyuk","first_name":"Oleksandr"},{"last_name":"Moritz","first_name":"Dominik Christian","full_name":"Moritz, Dominik Christian"},{"full_name":"Hofmann, Jan Philipp","first_name":"Jan Philipp","last_name":"Hofmann"},{"first_name":"Wolfram","last_name":"Jaegermann","full_name":"Jaegermann, Wolfram"},{"last_name":"Hannappel","first_name":"Thomas","full_name":"Hannappel, Thomas"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468"}],"publication_identifier":{"issn":["0370-1972","1521-3951"]},"title":"Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties","year":"2022","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","keyword":["Condensed Matter Physics","Electronic","Optical and Magnetic Materials"],"date_created":"2023-01-20T09:19:43Z","publication":"physica status solidi (b)","issue":"11"},{"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” <i>ACS Omega</i>, vol. 7, no. 23, American Chemical Society (ACS), 2022, pp. 19355–64, doi:<a href=\"https://doi.org/10.1021/acsomega.2c00948\">10.1021/acsomega.2c00948</a>.","ama":"Ruiz Alvarado IA, Schmidt WG. 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