[{"date_created":"2025-09-18T11:23:25Z","publisher":"Royal Society of Chemistry (RSC)","title":"Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters","issue":"11","year":"2025","language":[{"iso":"eng"}],"publication":"Nanoscale","abstract":[{"text":"<jats:p>First-principles calculations reveal how topological defects in semiconducting carbon nanotubes trap triplet excitons and enable single-photon emission at telecom wavelengths, offering new insights into their potential for photonic devices.</jats:p>","lang":"eng"}],"author":[{"last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612","first_name":"Timur"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"}],"volume":17,"date_updated":"2025-09-18T11:26:23Z","doi":"10.1039/d4nr03904a","publication_status":"published","publication_identifier":{"issn":["2040-3364","2040-3372"]},"citation":{"ama":"Biktagirov T, Gerstmann U, Schmidt WG. Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters. <i>Nanoscale</i>. 2025;17(11):6884-6891. doi:<a href=\"https://doi.org/10.1039/d4nr03904a\">10.1039/d4nr03904a</a>","ieee":"T. Biktagirov, U. Gerstmann, and W. G. Schmidt, “Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters,” <i>Nanoscale</i>, vol. 17, no. 11, pp. 6884–6891, 2025, doi: <a href=\"https://doi.org/10.1039/d4nr03904a\">10.1039/d4nr03904a</a>.","chicago":"Biktagirov, Timur, Uwe Gerstmann, and Wolf Gero Schmidt. “Topological Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon Emitters.” <i>Nanoscale</i> 17, no. 11 (2025): 6884–91. <a href=\"https://doi.org/10.1039/d4nr03904a\">https://doi.org/10.1039/d4nr03904a</a>.","mla":"Biktagirov, Timur, et al. “Topological Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon Emitters.” <i>Nanoscale</i>, vol. 17, no. 11, Royal Society of Chemistry (RSC), 2025, pp. 6884–91, doi:<a href=\"https://doi.org/10.1039/d4nr03904a\">10.1039/d4nr03904a</a>.","short":"T. Biktagirov, U. Gerstmann, W.G. Schmidt, Nanoscale 17 (2025) 6884–6891.","bibtex":"@article{Biktagirov_Gerstmann_Schmidt_2025, title={Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters}, volume={17}, DOI={<a href=\"https://doi.org/10.1039/d4nr03904a\">10.1039/d4nr03904a</a>}, number={11}, journal={Nanoscale}, publisher={Royal Society of Chemistry (RSC)}, author={Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2025}, pages={6884–6891} }","apa":"Biktagirov, T., Gerstmann, U., &#38; Schmidt, W. G. (2025). Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters. <i>Nanoscale</i>, <i>17</i>(11), 6884–6891. <a href=\"https://doi.org/10.1039/d4nr03904a\">https://doi.org/10.1039/d4nr03904a</a>"},"page":"6884-6891","intvolume":"        17","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"name":"TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"168","name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"name":"TRR 142 - Subproject A11","_id":"166"}],"_id":"61356","type":"journal_article","status":"public"},{"date_created":"2025-12-05T14:15:35Z","author":[{"first_name":"Atanu","full_name":"Patra, Atanu","last_name":"Patra"},{"full_name":"Konrad, Paul","last_name":"Konrad","first_name":"Paul"},{"first_name":"Andreas","full_name":"Sperlich, Andreas","last_name":"Sperlich"},{"first_name":"Timur","last_name":"Biktagirov","id":"65612","full_name":"Biktagirov, Timur"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"first_name":"Lesley","full_name":"Spencer, Lesley","last_name":"Spencer"},{"first_name":"Igor","full_name":"Aharonovich, Igor","last_name":"Aharonovich"},{"full_name":"Höfling, Sven","last_name":"Höfling","first_name":"Sven"},{"first_name":"Vladimir","last_name":"Dyakonov","full_name":"Dyakonov, Vladimir"}],"publisher":"Wiley","date_updated":"2025-12-05T14:18:27Z","doi":"10.1002/adfm.202517851","title":"Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis","publication_status":"published","publication_identifier":{"issn":["1616-301X","1616-3028"]},"citation":{"short":"A. Patra, P. Konrad, A. Sperlich, T. Biktagirov, W.G. Schmidt, L. Spencer, I. Aharonovich, S. Höfling, V. Dyakonov, Advanced Functional Materials (2025).","mla":"Patra, Atanu, et al. “Quantifying Spin Defect Density in HBN via Raman and Photoluminescence Analysis.” <i>Advanced Functional Materials</i>, e17851, Wiley, 2025, doi:<a href=\"https://doi.org/10.1002/adfm.202517851\">10.1002/adfm.202517851</a>.","bibtex":"@article{Patra_Konrad_Sperlich_Biktagirov_Schmidt_Spencer_Aharonovich_Höfling_Dyakonov_2025, title={Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis}, DOI={<a href=\"https://doi.org/10.1002/adfm.202517851\">10.1002/adfm.202517851</a>}, number={e17851}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Patra, Atanu and Konrad, Paul and Sperlich, Andreas and Biktagirov, Timur and Schmidt, Wolf Gero and Spencer, Lesley and Aharonovich, Igor and Höfling, Sven and Dyakonov, Vladimir}, year={2025} }","apa":"Patra, A., Konrad, P., Sperlich, A., Biktagirov, T., Schmidt, W. G., Spencer, L., Aharonovich, I., Höfling, S., &#38; Dyakonov, V. (2025). Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis. <i>Advanced Functional Materials</i>, Article e17851. <a href=\"https://doi.org/10.1002/adfm.202517851\">https://doi.org/10.1002/adfm.202517851</a>","ama":"Patra A, Konrad P, Sperlich A, et al. Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis. <i>Advanced Functional Materials</i>. Published online 2025. doi:<a href=\"https://doi.org/10.1002/adfm.202517851\">10.1002/adfm.202517851</a>","chicago":"Patra, Atanu, Paul Konrad, Andreas Sperlich, Timur Biktagirov, Wolf Gero Schmidt, Lesley Spencer, Igor Aharonovich, Sven Höfling, and Vladimir Dyakonov. “Quantifying Spin Defect Density in HBN via Raman and Photoluminescence Analysis.” <i>Advanced Functional Materials</i>, 2025. <a href=\"https://doi.org/10.1002/adfm.202517851\">https://doi.org/10.1002/adfm.202517851</a>.","ieee":"A. Patra <i>et al.</i>, “Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis,” <i>Advanced Functional Materials</i>, Art. no. e17851, 2025, doi: <a href=\"https://doi.org/10.1002/adfm.202517851\">10.1002/adfm.202517851</a>."},"year":"2025","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"62926","language":[{"iso":"eng"}],"article_number":"e17851","type":"journal_article","publication":"Advanced Functional Materials","status":"public","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title>\r\n                  <jats:p>\r\n                    Negatively charged boron vacancies () in hexagonal boron nitride (hBN) are emerging as promising solid‐state spin qubits due to their optical accessibility, structural simplicity, and compatibility with photonic platforms. However, quantifying the density of such defects in thin hBN flakes has remained elusive, limiting progress in device integration and reproducibility. Here, an all‐optical method is presented to quantify  defect density in hBN by correlating Raman and photoluminescence (PL) signatures with irradiation fluence. Two defect‐induced Raman modes, D1 and D2, are identified and assigned them to vibrational modes of  using polarization‐resolved Raman measurements and density functional theory (DFT) calculations. By adapting a numerical model originally developed for graphene, an empirical relationship linking Raman (D1,\r\n                    <jats:italic>E</jats:italic>\r\n                    <jats:sub>2g</jats:sub>\r\n                    ) and PL intensities is established to absolute defect densities. This method is universally applicable across various irradiation types and uniquely suited for thin flakes, where conventional techniques fail. The approach enables accurate, direct, and non‐destructive quantification of spin defect densities down to 10\r\n                    <jats:sup>15</jats:sup>\r\n                     defects/cm\r\n                    <jats:sup>3</jats:sup>\r\n                    , offering a powerful tool for optimizing and benchmarking hBN for quantum optical applications.\r\n                  </jats:p>"}]},{"type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"27"},{"_id":"230"}],"user_id":"16199","_id":"54853","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"issn":["0021-8979","1089-7550"]},"publication_status":"published","intvolume":"       134","citation":{"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>.","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>.","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>","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} }","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.” <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>.","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>"},"volume":134,"author":[{"first_name":"F. F.","last_name":"Murzakhanov","full_name":"Murzakhanov, F. F."},{"first_name":"M. A.","full_name":"Sadovnikova, M. A.","last_name":"Sadovnikova"},{"last_name":"Mamin","full_name":"Mamin, G. V.","first_name":"G. V."},{"first_name":"S. S.","full_name":"Nagalyuk, S. S.","last_name":"Nagalyuk"},{"first_name":"H. J.","last_name":"von Bardeleben","full_name":"von Bardeleben, H. J."},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"V. A.","last_name":"Soltamov","full_name":"Soltamov, V. A."}],"date_updated":"2024-06-24T06:30:19Z","doi":"10.1063/5.0170099","publication":"Journal of Applied Physics","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"}],"language":[{"iso":"eng"}],"issue":"12","year":"2023","date_created":"2024-06-24T06:18:17Z","publisher":"AIP Publishing","title":"14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study"},{"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","publisher":"Royal Society of Chemistry (RSC)","date_created":"2024-06-24T06:12:50Z","year":"2023","issue":"15","language":[{"iso":"eng"}],"abstract":[{"lang":"eng","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>"}],"publication":"Catalysis Science &amp; Technology","doi":"10.1039/d3cy00461a","date_updated":"2024-06-24T06:30:04Z","volume":13,"author":[{"last_name":"Rosenthal","full_name":"Rosenthal, Marta","first_name":"Marta"},{"last_name":"Biktagirov","id":"65612","full_name":"Biktagirov, Timur","first_name":"Timur"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"René","full_name":"Wilhelm, René","last_name":"Wilhelm"}],"page":"4367-4377","intvolume":"        13","citation":{"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.","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} }","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>.","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>.","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>"},"publication_identifier":{"issn":["2044-4753","2044-4761"]},"publication_status":"published","_id":"54851","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"27"},{"_id":"230"}],"user_id":"16199","status":"public","type":"journal_article"},{"status":"public","type":"journal_article","extern":"1","article_type":"original","department":[{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"user_id":"78800","_id":"43827","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":" e202203541","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>","short":"A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry – A European Journal 29 (2023) e202203541.","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>.","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} }","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>.","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>.","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>"},"related_material":{"link":[{"relation":"supplementary_material","url":"https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202203541&file=chem202203541-sup-0001-misc_information.pdf"}]},"publication_identifier":{"issn":["0947-6539","1521-3765"]},"publication_status":"published","doi":"10.1002/chem.202203541","main_file_link":[{"url":"https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202203541","open_access":"1"}],"volume":" 29","author":[{"full_name":"Meier, Armin","last_name":"Meier","first_name":"Armin"},{"id":"78800","full_name":"Badalov, Sabuhi","orcid":"0000-0002-8481-4161","last_name":"Badalov","first_name":"Sabuhi"},{"last_name":"Biktagirov","id":"65612","full_name":"Biktagirov, Timur","first_name":"Timur"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"René","full_name":"Wilhelm, René","last_name":"Wilhelm"}],"oa":"1","date_updated":"2023-06-26T02:29:15Z","abstract":[{"lang":"eng","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."}],"publication":"Chemistry – A European Journal","language":[{"iso":"eng"}],"keyword":["General Chemistry","Catalysis","Organic Chemistry"],"year":"2023","issue":"22","title":"Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation","date_created":"2023-04-16T18:14:24Z","publisher":"Wiley"},{"language":[{"iso":"eng"}],"keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","_id":"37713","project":[{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"status":"public","publication":"Nano Letters","type":"journal_article","doi":"10.1021/acs.nanolett.1c04610","title":"Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN","volume":22,"date_created":"2023-01-20T11:21:22Z","author":[{"last_name":"Murzakhanov","full_name":"Murzakhanov, Fadis F.","first_name":"Fadis F."},{"last_name":"Mamin","full_name":"Mamin, Georgy Vladimirovich","first_name":"Georgy Vladimirovich"},{"first_name":"Sergei Borisovich","last_name":"Orlinskii","full_name":"Orlinskii, Sergei Borisovich"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"first_name":"Igor","full_name":"Aharonovich, Igor","last_name":"Aharonovich"},{"last_name":"Gottscholl","full_name":"Gottscholl, Andreas","first_name":"Andreas"},{"full_name":"Sperlich, Andreas","last_name":"Sperlich","first_name":"Andreas"},{"last_name":"Dyakonov","full_name":"Dyakonov, Vladimir","first_name":"Vladimir"},{"first_name":"Victor A.","full_name":"Soltamov, Victor A.","last_name":"Soltamov"}],"date_updated":"2025-12-05T13:57:24Z","publisher":"American Chemical Society (ACS)","intvolume":"        22","page":"2718-2724","citation":{"ama":"Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN. <i>Nano Letters</i>. 2022;22(7):2718-2724. doi:<a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">10.1021/acs.nanolett.1c04610</a>","chicago":"Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in HBN.” <i>Nano Letters</i> 22, no. 7 (2022): 2718–24. <a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">https://doi.org/10.1021/acs.nanolett.1c04610</a>.","ieee":"F. F. Murzakhanov <i>et al.</i>, “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN,” <i>Nano Letters</i>, vol. 22, no. 7, pp. 2718–2724, 2022, doi: <a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">10.1021/acs.nanolett.1c04610</a>.","mla":"Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in HBN.” <i>Nano Letters</i>, vol. 22, no. 7, American Chemical Society (ACS), 2022, pp. 2718–24, doi:<a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">10.1021/acs.nanolett.1c04610</a>.","bibtex":"@article{Murzakhanov_Mamin_Orlinskii_Gerstmann_Schmidt_Biktagirov_Aharonovich_Gottscholl_Sperlich_Dyakonov_et al._2022, title={Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN}, volume={22}, DOI={<a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">10.1021/acs.nanolett.1c04610</a>}, number={7}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Murzakhanov, Fadis F. and Mamin, Georgy Vladimirovich and Orlinskii, Sergei Borisovich and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur and Aharonovich, Igor and Gottscholl, Andreas and Sperlich, Andreas and Dyakonov, Vladimir and et al.}, year={2022}, pages={2718–2724} }","short":"F.F. Murzakhanov, G.V. Mamin, S.B. Orlinskii, U. Gerstmann, W.G. Schmidt, T. Biktagirov, I. Aharonovich, A. Gottscholl, A. Sperlich, V. Dyakonov, V.A. Soltamov, Nano Letters 22 (2022) 2718–2724.","apa":"Murzakhanov, F. F., Mamin, G. V., Orlinskii, S. B., Gerstmann, U., Schmidt, W. G., Biktagirov, T., Aharonovich, I., Gottscholl, A., Sperlich, A., Dyakonov, V., &#38; Soltamov, V. A. (2022). Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN. <i>Nano Letters</i>, <i>22</i>(7), 2718–2724. <a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">https://doi.org/10.1021/acs.nanolett.1c04610</a>"},"year":"2022","issue":"7","publication_identifier":{"issn":["1530-6984","1530-6992"]},"publication_status":"published"},{"status":"public","type":"journal_article","publication":"Nano Letters","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"language":[{"iso":"eng"}],"project":[{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"_id":"29747","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"year":"2021","citation":{"chicago":"Jurgen von Bardeleben, Hans, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero Schmidt, and Timur Biktagirov. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” <i>Nano Letters</i> 21, no. 19 (2021): 8119–25. <a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">https://doi.org/10.1021/acs.nanolett.1c02564</a>.","ieee":"H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” <i>Nano Letters</i>, vol. 21, no. 19, pp. 8119–8125, 2021, doi: <a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">10.1021/acs.nanolett.1c02564</a>.","ama":"Jurgen von Bardeleben H, Cantin J-L, Gerstmann U, Schmidt WG, Biktagirov T. Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. <i>Nano Letters</i>. 2021;21(19):8119-8125. doi:<a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">10.1021/acs.nanolett.1c02564</a>","short":"H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.","bibtex":"@article{Jurgen von Bardeleben_Cantin_Gerstmann_Schmidt_Biktagirov_2021, title={Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC}, volume={21}, DOI={<a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">10.1021/acs.nanolett.1c02564</a>}, number={19}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Jurgen von Bardeleben, Hans and Cantin, Jean-Louis and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur}, year={2021}, pages={8119–8125} }","mla":"Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” <i>Nano Letters</i>, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:<a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">10.1021/acs.nanolett.1c02564</a>.","apa":"Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. G., &#38; Biktagirov, T. (2021). Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. <i>Nano Letters</i>, <i>21</i>(19), 8119–8125. <a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">https://doi.org/10.1021/acs.nanolett.1c02564</a>"},"intvolume":"        21","page":"8119-8125","publication_status":"published","publication_identifier":{"issn":["1530-6984","1530-6992"]},"issue":"19","title":"Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC","doi":"10.1021/acs.nanolett.1c02564","date_updated":"2025-12-05T14:03:24Z","publisher":"American Chemical Society (ACS)","date_created":"2022-02-03T15:33:41Z","author":[{"full_name":"Jurgen von Bardeleben, Hans","last_name":"Jurgen von Bardeleben","first_name":"Hans"},{"last_name":"Cantin","full_name":"Cantin, Jean-Louis","first_name":"Jean-Louis"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"}],"volume":21},{"language":[{"iso":"eng"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"29749","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"27"}],"status":"public","type":"journal_article","publication":"Physical Review B","title":"Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC","doi":"10.1103/physrevb.103.245203","date_updated":"2025-12-05T14:02:11Z","publisher":"American Physical Society (APS)","author":[{"last_name":"Murzakhanov","full_name":"Murzakhanov, F. F.","first_name":"F. F."},{"first_name":"B. V.","full_name":"Yavkin, B. V.","last_name":"Yavkin"},{"first_name":"G. V.","last_name":"Mamin","full_name":"Mamin, G. V."},{"full_name":"Orlinskii, S. B.","last_name":"Orlinskii","first_name":"S. B."},{"full_name":"von Bardeleben, H. J.","last_name":"von Bardeleben","first_name":"H. J."},{"first_name":"Timur","id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"V. A.","last_name":"Soltamov","full_name":"Soltamov, V. A."}],"date_created":"2022-02-03T15:39:59Z","volume":103,"year":"2021","citation":{"short":"F.F. Murzakhanov, B.V. Yavkin, G.V. Mamin, S.B. Orlinskii, H.J. von Bardeleben, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Physical Review B 103 (2021) 245203.","mla":"Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” <i>Physical Review B</i>, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:<a href=\"https://doi.org/10.1103/physrevb.103.245203\">10.1103/physrevb.103.245203</a>.","bibtex":"@article{Murzakhanov_Yavkin_Mamin_Orlinskii_von Bardeleben_Biktagirov_Gerstmann_Soltamov_2021, title={Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC}, volume={103}, DOI={<a href=\"https://doi.org/10.1103/physrevb.103.245203\">10.1103/physrevb.103.245203</a>}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Murzakhanov, F. F. and Yavkin, B. V. and Mamin, G. V. and Orlinskii, S. B. and von Bardeleben, H. J. and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2021}, pages={245203} }","apa":"Murzakhanov, F. F., Yavkin, B. V., Mamin, G. V., Orlinskii, S. B., von Bardeleben, H. J., Biktagirov, T., Gerstmann, U., &#38; Soltamov, V. A. (2021). Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. <i>Physical Review B</i>, <i>103</i>, 245203. <a href=\"https://doi.org/10.1103/physrevb.103.245203\">https://doi.org/10.1103/physrevb.103.245203</a>","ama":"Murzakhanov FF, Yavkin BV, Mamin GV, et al. Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. <i>Physical Review B</i>. 2021;103:245203. doi:<a href=\"https://doi.org/10.1103/physrevb.103.245203\">10.1103/physrevb.103.245203</a>","ieee":"F. F. Murzakhanov <i>et al.</i>, “Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC,” <i>Physical Review B</i>, vol. 103, p. 245203, 2021, doi: <a href=\"https://doi.org/10.1103/physrevb.103.245203\">10.1103/physrevb.103.245203</a>.","chicago":"Murzakhanov, F. F., B. V. Yavkin, G. V. Mamin, S. B. Orlinskii, H. J. von Bardeleben, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” <i>Physical Review B</i> 103 (2021): 245203. <a href=\"https://doi.org/10.1103/physrevb.103.245203\">https://doi.org/10.1103/physrevb.103.245203</a>."},"page":"245203","intvolume":"       103","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]}},{"ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000604206300002"]},"abstract":[{"lang":"eng","text":"Polarons in dielectric crystals play a crucial role for applications in integrated electronics and optoelectronics. In this work, we use density-functional theory and Green's function methods to explore the microscopic structure and spectroscopic signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations and the comparison of calculated electron paramagnetic resonance data with available measurements reveal the formation of bound \r\npolarons at Nb_Li antisite defects with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation energies further indicate that (bi)polarons may form not only at \r\nNb_Li antisites but also at structures where the antisite Nb atom moves into a neighboring empty oxygen octahedron. Based on these structure models, and on the calculated charge-transition levels and potential-energy barriers, we propose two mechanisms for the optical and thermal splitting of bipolarons, which provide a natural explanation for the reported two-path recombination of bipolarons. Optical-response calculations based on the Bethe-Salpeter equation, in combination with available experimental data and new measurements of the optical absorption spectrum, further corroborate the geometries proposed here for free and defect-bound (bi)polarons."}],"file":[{"file_id":"19843","access_level":"open_access","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2020-10-02T07:27:38Z","date_updated":"2020-10-02T07:37:24Z","relation":"main_file","file_name":"PhysRevResearch.2.043002.pdf","file_size":1955183,"creator":"schindlm","content_type":"application/pdf"}],"publication":"Physical Review Research","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","publisher":"American Physical Society","date_created":"2020-09-09T09:35:21Z","year":"2020","quality_controlled":"1","issue":"4","article_type":"original","article_number":"043002","isi":"1","file_date_updated":"2020-10-02T07:37:24Z","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":"19190","user_id":"16199","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"status":"public","type":"journal_article","doi":"10.1103/PhysRevResearch.2.043002","oa":"1","date_updated":"2023-04-20T16:06:21Z","author":[{"first_name":"Falko","id":"35251","full_name":"Schmidt, Falko","orcid":"0000-0002-5071-5528","last_name":"Schmidt"},{"last_name":"Kozub","orcid":"https://orcid.org/0000-0001-6584-0201","id":"77566","full_name":"Kozub, Agnieszka L.","first_name":"Agnieszka L."},{"first_name":"Timur","last_name":"Biktagirov","id":"65612","full_name":"Biktagirov, Timur"},{"last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","id":"13244","full_name":"Eigner, Christof","first_name":"Christof"},{"first_name":"Christine","full_name":"Silberhorn, Christine","id":"26263","last_name":"Silberhorn"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"}],"volume":2,"citation":{"apa":"Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., &#38; Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. <i>Physical Review Research</i>, <i>2</i>(4), Article 043002. <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">https://doi.org/10.1103/PhysRevResearch.2.043002</a>","bibtex":"@article{Schmidt_Kozub_Biktagirov_Eigner_Silberhorn_Schindlmayr_Schmidt_Gerstmann_2020, title={Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>}, number={4043002}, journal={Physical Review Research}, publisher={American Physical Society}, author={Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","short":"F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","mla":"Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” <i>Physical Review Research</i>, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>.","ama":"Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. <i>Physical Review Research</i>. 2020;2(4). doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>","ieee":"F. Schmidt <i>et al.</i>, “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” <i>Physical Review Research</i>, vol. 2, no. 4, Art. no. 043002, 2020, doi: <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>.","chicago":"Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” <i>Physical Review Research</i> 2, no. 4 (2020). <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">https://doi.org/10.1103/PhysRevResearch.2.043002</a>."},"intvolume":"         2","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2643-1564"]}},{"status":"public","type":"journal_article","publication":"Physical Review Research","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"17069","citation":{"apa":"Biktagirov, T., Schmidt, W. G., &#38; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>, <i>2</i>(2). <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>","short":"T. Biktagirov, W.G. Schmidt, U. 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