[{"year":"2025","issue":"11","title":"Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters","publisher":"Royal Society of Chemistry (RSC)","date_created":"2025-09-18T11:23:25Z","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"}],"publication":"Nanoscale","language":[{"iso":"eng"}],"citation":{"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>.","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} }","short":"T. Biktagirov, U. Gerstmann, W.G. Schmidt, Nanoscale 17 (2025) 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>","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>.","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>.","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>"},"page":"6884-6891","intvolume":"        17","publication_status":"published","publication_identifier":{"issn":["2040-3364","2040-3372"]},"doi":"10.1039/d4nr03904a","date_updated":"2025-09-18T11:26:23Z","author":[{"first_name":"Timur","id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"volume":17,"status":"public","type":"journal_article","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"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"168","name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"166","name":"TRR 142 - Subproject A11"}],"_id":"61356","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}]},{"citation":{"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>","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} }","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>.","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>.","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>.","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>"},"year":"2025","publication_identifier":{"issn":["1616-301X","1616-3028"]},"publication_status":"published","doi":"10.1002/adfm.202517851","title":"Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis","date_created":"2025-12-05T14:15:35Z","author":[{"first_name":"Atanu","last_name":"Patra","full_name":"Patra, Atanu"},{"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","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Lesley","last_name":"Spencer","full_name":"Spencer, Lesley"},{"last_name":"Aharonovich","full_name":"Aharonovich, Igor","first_name":"Igor"},{"first_name":"Sven","last_name":"Höfling","full_name":"Höfling, Sven"},{"full_name":"Dyakonov, Vladimir","last_name":"Dyakonov","first_name":"Vladimir"}],"date_updated":"2025-12-05T14:18:27Z","publisher":"Wiley","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>"}],"publication":"Advanced Functional Materials","type":"journal_article","language":[{"iso":"eng"}],"article_number":"e17851","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"62926","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"volume":134,"author":[{"last_name":"Murzakhanov","full_name":"Murzakhanov, F. F.","first_name":"F. F."},{"last_name":"Sadovnikova","full_name":"Sadovnikova, M. A.","first_name":"M. A."},{"first_name":"G. V.","last_name":"Mamin","full_name":"Mamin, G. V."},{"first_name":"S. S.","last_name":"Nagalyuk","full_name":"Nagalyuk, S. S."},{"first_name":"H. J.","full_name":"von Bardeleben, H. J.","last_name":"von Bardeleben"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"full_name":"Soltamov, V. A.","last_name":"Soltamov","first_name":"V. A."}],"date_updated":"2024-06-24T06:30:19Z","doi":"10.1063/5.0170099","publication_identifier":{"issn":["0021-8979","1089-7550"]},"publication_status":"published","intvolume":"       134","citation":{"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>","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>.","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).","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>","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>."},"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"}],"type":"journal_article","status":"public","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","issue":"12","year":"2023","language":[{"iso":"eng"}],"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"}]},{"date_created":"2024-06-24T06:12:50Z","publisher":"Royal Society of Chemistry (RSC)","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","issue":"15","year":"2023","language":[{"iso":"eng"}],"publication":"Catalysis Science &amp; Technology","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"}],"author":[{"first_name":"Marta","full_name":"Rosenthal, Marta","last_name":"Rosenthal"},{"first_name":"Timur","id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"René","last_name":"Wilhelm","full_name":"Wilhelm, René"}],"volume":13,"date_updated":"2024-06-24T06:30:04Z","doi":"10.1039/d3cy00461a","publication_status":"published","publication_identifier":{"issn":["2044-4753","2044-4761"]},"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>","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>","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>."},"page":"4367-4377","intvolume":"        13","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"27"},{"_id":"230"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"54851","type":"journal_article","status":"public"},{"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":[{"last_name":"Meier","full_name":"Meier, Armin","first_name":"Armin"},{"first_name":"Sabuhi","last_name":"Badalov","orcid":"0000-0002-8481-4161","id":"78800","full_name":"Badalov, Sabuhi"},{"first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"René","last_name":"Wilhelm","full_name":"Wilhelm, René"}],"oa":"1","date_updated":"2023-06-26T02:29:15Z","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>","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} }","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>.","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>.","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>.","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":[{"url":"https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202203541&file=chem202203541-sup-0001-misc_information.pdf","relation":"supplementary_material"}]},"publication_identifier":{"issn":["0947-6539","1521-3765"]},"publication_status":"published","extern":"1","article_type":"original","department":[{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"user_id":"78800","_id":"43827","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","type":"journal_article","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","year":"2023","issue":"22","language":[{"iso":"eng"}],"keyword":["General Chemistry","Catalysis","Organic Chemistry"],"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"},{"publication_identifier":{"issn":["1530-6984","1530-6992"]},"publication_status":"published","issue":"7","year":"2022","intvolume":"        22","page":"2718-2724","citation":{"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>.","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>","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>","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>.","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.","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} }"},"date_updated":"2025-12-05T13:57:24Z","publisher":"American Chemical Society (ACS)","volume":22,"author":[{"first_name":"Fadis F.","full_name":"Murzakhanov, Fadis F.","last_name":"Murzakhanov"},{"first_name":"Georgy Vladimirovich","last_name":"Mamin","full_name":"Mamin, Georgy Vladimirovich"},{"first_name":"Sergei Borisovich","last_name":"Orlinskii","full_name":"Orlinskii, Sergei Borisovich"},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612","first_name":"Timur"},{"first_name":"Igor","full_name":"Aharonovich, Igor","last_name":"Aharonovich"},{"last_name":"Gottscholl","full_name":"Gottscholl, Andreas","first_name":"Andreas"},{"last_name":"Sperlich","full_name":"Sperlich, Andreas","first_name":"Andreas"},{"full_name":"Dyakonov, Vladimir","last_name":"Dyakonov","first_name":"Vladimir"},{"first_name":"Victor A.","last_name":"Soltamov","full_name":"Soltamov, Victor A."}],"date_created":"2023-01-20T11:21:22Z","title":"Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN","doi":"10.1021/acs.nanolett.1c04610","publication":"Nano Letters","type":"journal_article","status":"public","_id":"37713","project":[{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"},{"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"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"language":[{"iso":"eng"}]},{"status":"public","publication":"Nano Letters","type":"journal_article","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"language":[{"iso":"eng"}],"_id":"29747","project":[{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"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"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"user_id":"16199","year":"2021","intvolume":"        21","page":"8119-8125","citation":{"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} }","short":"H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 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>","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>.","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>.","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>"},"publication_identifier":{"issn":["1530-6984","1530-6992"]},"publication_status":"published","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)","volume":21,"date_created":"2022-02-03T15:33:41Z","author":[{"full_name":"Jurgen von Bardeleben, Hans","last_name":"Jurgen von Bardeleben","first_name":"Hans"},{"first_name":"Jean-Louis","full_name":"Cantin, Jean-Louis","last_name":"Cantin"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov"}]},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"29749","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication":"Physical Review B","type":"journal_article","status":"public","volume":103,"date_created":"2022-02-03T15:39:59Z","author":[{"first_name":"F. F.","full_name":"Murzakhanov, F. F.","last_name":"Murzakhanov"},{"first_name":"B. V.","last_name":"Yavkin","full_name":"Yavkin, B. V."},{"first_name":"G. V.","last_name":"Mamin","full_name":"Mamin, G. V."},{"first_name":"S. B.","last_name":"Orlinskii","full_name":"Orlinskii, S. B."},{"first_name":"H. J.","full_name":"von Bardeleben, H. J.","last_name":"von Bardeleben"},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"last_name":"Soltamov","full_name":"Soltamov, V. A.","first_name":"V. A."}],"date_updated":"2025-12-05T14:02:11Z","publisher":"American Physical Society (APS)","doi":"10.1103/physrevb.103.245203","title":"Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","intvolume":"       103","page":"245203","citation":{"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} }","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.","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>."},"year":"2021"},{"type":"journal_article","status":"public","project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"19190","user_id":"16199","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"isi":"1","article_type":"original","article_number":"043002","file_date_updated":"2020-10-02T07:37:24Z","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2643-1564"]},"citation":{"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>.","short":"F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","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} }","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>","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","date_updated":"2023-04-20T16:06:21Z","oa":"1","author":[{"id":"35251","full_name":"Schmidt, Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","first_name":"Falko"},{"orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","full_name":"Kozub, Agnieszka L.","id":"77566","first_name":"Agnieszka L."},{"full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov","first_name":"Timur"},{"id":"13244","full_name":"Eigner, Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","first_name":"Christof"},{"first_name":"Christine","last_name":"Silberhorn","id":"26263","full_name":"Silberhorn, Christine"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"}],"volume":2,"doi":"10.1103/PhysRevResearch.2.043002","publication":"Physical Review Research","abstract":[{"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.","lang":"eng"}],"file":[{"file_id":"19843","access_level":"open_access","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","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"}],"external_id":{"isi":["000604206300002"]},"ddc":["530"],"language":[{"iso":"eng"}],"quality_controlled":"1","issue":"4","year":"2020","publisher":"American Physical Society","date_created":"2020-09-09T09:35:21Z","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations"},{"publication_identifier":{"issn":["2643-1564"]},"publication_status":"published","issue":"2","year":"2020","intvolume":"         2","citation":{"ieee":"T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” <i>Physical Review Research</i>, vol. 2, no. 2, 2020, doi: <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","chicago":"Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” <i>Physical Review Research</i> 2, no. 2 (2020). <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>.","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. 2020;2(2). doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>}, number={2}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","mla":"Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” <i>Physical Review Research</i>, vol. 2, no. 2, 2020, doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","apa":"Biktagirov, T., Schmidt, W. G., &#38; Gerstmann, U. (2020). 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Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.","apa":"Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., &#38; Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. <i>Physical Chemistry Chemical Physics</i>, <i>22</i>, 8513–8521. <a href=\"https://doi.org/10.1039/d0cp01612h\">https://doi.org/10.1039/d0cp01612h</a>","ieee":"M. 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Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. <i>Physical Chemistry Chemical Physics</i>. 2020;22:8513-8521. doi:<a href=\"https://doi.org/10.1039/d0cp01612h\">10.1039/d0cp01612h</a>"},"intvolume":"        22","page":"8513-8521","year":"2020","publication_status":"published","publication_identifier":{"issn":["1463-9076","1463-9084"]}},{"citation":{"ama":"Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. <i>Physical Review Research</i>. 2020;2(2). doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.023071\">10.1103/physrevresearch.2.023071</a>","ieee":"T. Biktagirov and U. 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Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. <i>Physical Review B</i>, <i>98</i>(19). <a href=\"https://doi.org/10.1103/physrevb.98.195204\">https://doi.org/10.1103/physrevb.98.195204</a>"},"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","issue":"19","title":"Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC","doi":"10.1103/physrevb.98.195204","date_updated":"2023-04-20T14:23:25Z","volume":98,"date_created":"2019-09-20T10:37:52Z","author":[{"first_name":"Timur","last_name":"Biktagirov","id":"65612","full_name":"Biktagirov, Timur"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"last_name":"Yavkin","full_name":"Yavkin, Boris","first_name":"Boris"},{"first_name":"Sergei","full_name":"Orlinskii, Sergei","last_name":"Orlinskii"},{"first_name":"Pavel","full_name":"Baranov, Pavel","last_name":"Baranov"},{"full_name":"Dyakonov, Vladimir","last_name":"Dyakonov","first_name":"Vladimir"},{"first_name":"Victor","full_name":"Soltamov, Victor","last_name":"Soltamov"}],"status":"public","publication":"Physical Review B","type":"journal_article","language":[{"iso":"eng"}],"_id":"13403","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}],"user_id":"16199"},{"citation":{"chicago":"Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” <i>Physical Review B</i> 97, no. 11 (2018). <a href=\"https://doi.org/10.1103/physrevb.97.115135\">https://doi.org/10.1103/physrevb.97.115135</a>.","ieee":"T. 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Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. <i>Physical Review B</i>, <i>97</i>(11). <a href=\"https://doi.org/10.1103/physrevb.97.115135\">https://doi.org/10.1103/physrevb.97.115135</a>","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_2018, title={Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy}, volume={97}, DOI={<a href=\"https://doi.org/10.1103/physrevb.97.115135\">10.1103/physrevb.97.115135</a>}, number={11}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2018} }","short":"T. Biktagirov, W.G. Schmidt, U. 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