[{"author":[{"orcid":"0000-0002-8481-4161","last_name":"Badalov","id":"78800","full_name":"Badalov, Sabuhi","first_name":"Sabuhi"},{"last_name":"Bocchini","orcid":"0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349","first_name":"Adriana"},{"first_name":"Rene","last_name":"Wilhelm","full_name":"Wilhelm, Rene"},{"first_name":"A. L.","last_name":"Kozub","full_name":"Kozub, A. L."},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_created":"2023-06-26T02:18:11Z","oa":"1","date_updated":"2023-06-26T09:34:06Z","publisher":"IOP Publishing","doi":"10.1088/2053-1591/ace0fa","main_file_link":[{"url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdf","open_access":"1"}],"title":"Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT","related_material":{"link":[{"url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa","relation":"confirmation"}]},"publication_status":"accepted","citation":{"ama":"Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. doi:10.1088/2053-1591/ace0fa","chicago":"Badalov, Sabuhi, Adriana Bocchini, Rene Wilhelm, A. L. Kozub, Uwe Gerstmann, and Wolf Gero Schmidt. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, n.d. https://doi.org/10.1088/2053-1591/ace0fa.","ieee":"S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.","bibtex":"@article{Badalov_Bocchini_Wilhelm_Kozub_Gerstmann_Schmidt, title={Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT}, DOI={10.1088/2053-1591/ace0fa}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Badalov, Sabuhi and Bocchini, Adriana and Wilhelm, Rene and Kozub, A. L. and Gerstmann, Uwe and Schmidt, Wolf Gero} }","short":"S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt, Materials Research Express (n.d.).","mla":"Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing, doi:10.1088/2053-1591/ace0fa.","apa":"Badalov, S., Bocchini, A., Wilhelm, R., Kozub, A. L., Gerstmann, U., & Schmidt, W. G. (n.d.). Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. https://doi.org/10.1088/2053-1591/ace0fa"},"year":"2023","user_id":"78800","_id":"45764","extern":"1","language":[{"iso":"eng"}],"article_type":"original","publication":"Materials Research Express","type":"journal_article","status":"public","abstract":[{"lang":"eng","text":"As a benchmark, the structural, electronic and optical properties of the three main phases of TiO$\\rm{_2}$ crystals have been calculated using Hubbard U correction and hybrid functional methods in density-functional theory. These calculations are compared concerning the available experimental observations on pristine TiO$\\rm{_2}$ crystals. Modified hybrid functionals, particularly the PBE0 functional with 11.4% fraction of exact exchange, are shown to provide highly accurate atomic structures and also accurate electronic structure data, including optical excitation energies. With $\\rm{DFT+U}$, accurate optical spectra are also possible, but only if the Hubbard U is applied on the O $\\rm2p$ electrons exclusively. Furthermore, both methods, the 11.4%-PBE0 hybrid functional and the $\\rm{DFT+U_p}$ scheme have been used to study TiO$\\rm{_2}$ amorphous ultra-thin films, confirming the agreement of the two methods even with respect to small details of the optical spectra. Our results show that the proposed $\\rm{DFT+U_p}$ methodology is computationally efficient, but still accurate. It can be applied to well-ordered TiO$\\rm{_2}$ polymorphs as well as to amorphous TiO$\\rm{_2}$ and will allow for the calculations of complex titania-based structures."}]},{"doi":"10.1364/cleo_at.2023.jw2a.57","title":"Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance","author":[{"last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","id":"13244","full_name":"Eigner, Christof","first_name":"Christof"},{"first_name":"Laura","last_name":"Padberg","id":"40300","full_name":"Padberg, Laura"},{"full_name":"Quiring, Viktor","last_name":"Quiring","first_name":"Viktor"},{"first_name":"Adriana","id":"58349","full_name":"Bocchini, Adriana","orcid":"0000-0002-2134-3075","last_name":"Bocchini"},{"first_name":"Matteo","orcid":"0000-0001-5718-358X","last_name":"Santandrea","id":"55095","full_name":"Santandrea, Matteo"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Christine","id":"26263","full_name":"Silberhorn, Christine","last_name":"Silberhorn"}],"date_created":"2025-09-18T12:06:19Z","date_updated":"2025-09-18T12:08:56Z","publisher":"Optica Publishing Group","citation":{"short":"C. Eigner, L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, in: CLEO 2023, Optica Publishing Group, 2023.","mla":"Eigner, Christof, et al. “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance.” CLEO 2023, Optica Publishing Group, 2023, doi:10.1364/cleo_at.2023.jw2a.57.","bibtex":"@inproceedings{Eigner_Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_2023, title={Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance}, DOI={10.1364/cleo_at.2023.jw2a.57}, booktitle={CLEO 2023}, publisher={Optica Publishing Group}, author={Eigner, Christof and Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine}, year={2023} }","apa":"Eigner, C., Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., & Silberhorn, C. (2023). Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance. CLEO 2023. https://doi.org/10.1364/cleo_at.2023.jw2a.57","ama":"Eigner C, Padberg L, Quiring V, et al. Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance. In: CLEO 2023. Optica Publishing Group; 2023. doi:10.1364/cleo_at.2023.jw2a.57","ieee":"C. Eigner et al., “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance,” 2023, doi: 10.1364/cleo_at.2023.jw2a.57.","chicago":"Eigner, Christof, Laura Padberg, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, and Christine Silberhorn. “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance.” In CLEO 2023. Optica Publishing Group, 2023. https://doi.org/10.1364/cleo_at.2023.jw2a.57."},"year":"2023","publication_status":"published","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"288"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"61362","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"}],"status":"public","abstract":[{"lang":"eng","text":"We study the interaction of gray tracking and DC ionic conductivity in Potassium Titanyl Phosphate (KTiOPO4, KTP) and present a novel way to reduce conductivity via a potassium nitrate treatment improving the device quality."}],"publication":"CLEO 2023","type":"conference"},{"date_created":"2024-06-24T05:59:11Z","publisher":"Wiley","title":"Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons","issue":"2","year":"2022","language":[{"iso":"eng"}],"publication":"physica status solidi (b)","abstract":[{"lang":"eng","text":"The third‐order susceptibility of lithium niobate (LiNbO3) is calculated within a Berry‐phase formulation of the dynamical polarization based on the electronic structure obtained within density‐functional theory (DFT). Maximum values of the order of  m V are calculated for photon energies between 1.2 and 2 eV, i.e., in the lower half of the optical bandgap of lithium niobate. Both free and bound electron (bi)polarons are found to lead to a remarkable enhancement of the third‐order susceptibility for photon energies below 1 eV."}],"volume":260,"author":[{"first_name":"Agnieszka L.","full_name":"Kozub, Agnieszka L.","last_name":"Kozub"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_updated":"2024-06-24T06:02:58Z","doi":"10.1002/pssb.202200453","publication_identifier":{"issn":["0370-1972","1521-3951"]},"publication_status":"published","intvolume":" 260","citation":{"ieee":"A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons,” physica status solidi (b), vol. 260, no. 2, 2022, doi: 10.1002/pssb.202200453.","chicago":"Kozub, Agnieszka L., Uwe Gerstmann, and Wolf Gero Schmidt. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b) 260, no. 2 (2022). https://doi.org/10.1002/pssb.202200453.","ama":"Kozub AL, Gerstmann U, Schmidt WG. Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons. physica status solidi (b). 2022;260(2). doi:10.1002/pssb.202200453","apa":"Kozub, A. L., Gerstmann, U., & Schmidt, W. G. (2022). Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons. Physica Status Solidi (b), 260(2). https://doi.org/10.1002/pssb.202200453","bibtex":"@article{Kozub_Gerstmann_Schmidt_2022, title={Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons}, volume={260}, DOI={10.1002/pssb.202200453}, number={2}, journal={physica status solidi (b)}, publisher={Wiley}, author={Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022} }","short":"A.L. Kozub, U. Gerstmann, W.G. Schmidt, Physica Status Solidi (b) 260 (2022).","mla":"Kozub, Agnieszka L., et al. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b), vol. 260, no. 2, Wiley, 2022, doi:10.1002/pssb.202200453."},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"user_id":"16199","_id":"54849","project":[{"grant_number":"231447078","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"type":"journal_article","status":"public"},{"title":"Bound polaron formation in lithium niobate from ab initio molecular dynamics","doi":"10.1007/s00339-022-05577-y","publisher":"Springer Science and Business Media LLC","date_updated":"2023-04-21T11:06:37Z","volume":128,"author":[{"id":"52309","full_name":"Krenz, Marvin","last_name":"Krenz","first_name":"Marvin"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_created":"2023-01-20T11:18:44Z","year":"2022","intvolume":" 128","page":"480","citation":{"mla":"Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A, vol. 128, Springer Science and Business Media LLC, 2022, p. 480, doi:10.1007/s00339-022-05577-y.","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.","bibtex":"@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={10.1007/s00339-022-05577-y}, journal={Applied Physics A}, publisher={Springer Science and Business Media LLC}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={480} }","apa":"Krenz, M., Gerstmann, U., & Schmidt, W. G. (2022). Bound polaron formation in lithium niobate from ab initio molecular dynamics. Applied Physics A, 128, 480. https://doi.org/10.1007/s00339-022-05577-y","ama":"Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate from ab initio molecular dynamics. Applied Physics A. 2022;128:480. doi:10.1007/s00339-022-05577-y","ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128, p. 480, 2022, doi: 10.1007/s00339-022-05577-y.","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A 128 (2022): 480. https://doi.org/10.1007/s00339-022-05577-y."},"publication_identifier":{"issn":["0947-8396","1432-0630"]},"publication_status":"published","keyword":["General Materials Science","General Chemistry"],"language":[{"iso":"eng"}],"_id":"37711","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"171","abstract":[{"lang":"eng","text":"AbstractPolarons influence decisively the performance of lithium niobate for optical applications. In this work, the formation of (defect) bound polarons in lithium niobate is studied by ab initio molecular dynamics. The calculations show a broad scatter of polaron formation times. Rising temperature increases the share of trajectories with long formation times, which leads to an overall increase of the average formation time with temperature. However, even at elevated temperatures, the average formation time does not exceed the value of 100 femtoseconds, i.e., a value close to the time measured for free, i.e., self-trapped polarons. Analyzing individual trajectories, it is found that the time required for the structural relaxation of the polarons depends sensitively on the excitation of the lithium niobate high-frequency phonon modes and their phase relation."}],"status":"public","publication":"Applied Physics A","type":"journal_article"},{"title":"DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking","main_file_link":[{"open_access":"1"}],"doi":"10.3390/cryst12101359","oa":"1","date_updated":"2023-04-21T11:07:11Z","author":[{"first_name":"Laura","full_name":"Padberg, Laura","id":"40300","last_name":"Padberg"},{"first_name":"Viktor","last_name":"Quiring","full_name":"Quiring, Viktor"},{"orcid":"0000-0002-2134-3075","last_name":"Bocchini","id":"58349","full_name":"Bocchini, Adriana","first_name":"Adriana"},{"first_name":"Matteo","full_name":"Santandrea, Matteo","id":"55095","last_name":"Santandrea","orcid":"0000-0001-5718-358X"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"Christine","id":"26263","full_name":"Silberhorn, Christine","last_name":"Silberhorn"},{"first_name":"Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","full_name":"Eigner, Christof","id":"13244"}],"date_created":"2022-09-26T13:12:48Z","volume":12,"year":"2022","citation":{"apa":"Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., Silberhorn, C., & Eigner, C. (2022). DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals, 12, 1359. https://doi.org/10.3390/cryst12101359","mla":"Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals, vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.","bibtex":"@article{Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_Eigner_2022, title={DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking}, volume={12}, DOI={10.3390/cryst12101359}, journal={Crystals}, author={Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine and Eigner, Christof}, year={2022}, pages={1359} }","short":"L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.","ama":"Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359","chicago":"Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals 12 (2022): 1359. https://doi.org/10.3390/cryst12101359.","ieee":"L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals, vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359."},"page":"1359","intvolume":" 12","publication_identifier":{"issn":["2073-4352"]},"language":[{"iso":"eng"}],"project":[{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"_id":"33484","user_id":"171","department":[{"_id":"15"},{"_id":"288"},{"_id":"623"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"abstract":[{"text":"We study the DC conductivity in potassium titanyl phosphate (KTiOPO4, KTP) and its isomorphs KTiOAsO4 (KTA) and Rb1%K99%TiOPO4 (RKTP) and introduce a method by which to reduce the overall ionic conductivity in KTP by a potassium nitrate treatment. Furthermore, we create so-called gray tracking in KTP and investigate the ionic conductivity in theses areas. A local unintended reduction of the ionic conductivity is observed in the gray-tracked regions, which also induce additional optical absorption in the material. We show that a thermal treatment in an oxygen-rich atmosphere removes the gray tracking and brings the ionic conductivity as well as the optical transmission back to the original level. These studies can help to choose the best material and treatment for specific applications.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Crystals"},{"title":"Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory","doi":"10.1103/PhysRevMaterials.6.105401","main_file_link":[{"open_access":"1","url":"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.105401"}],"oa":"1","publisher":"American Physical Society","date_updated":"2023-04-21T11:30:08Z","volume":6,"author":[{"first_name":"Adriana","last_name":"Bocchini","orcid":"0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"first_name":"Tim","full_name":"Bartley, Tim","id":"49683","last_name":"Bartley"},{"id":"84268","full_name":"Steinrück, Hans-Georg","orcid":"0000-0001-6373-0877","last_name":"Steinrück","first_name":"Hans-Georg"},{"full_name":"Henkel, Gerald","last_name":"Henkel","first_name":"Gerald"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_created":"2022-10-31T15:00:19Z","year":"2022","intvolume":" 6","page":"105401","citation":{"mla":"Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.","bibtex":"@article{Bocchini_Gerstmann_Bartley_Steinrück_Henkel_Schmidt_2022, title={Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory}, volume={6}, DOI={10.1103/PhysRevMaterials.6.105401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Bartley, Tim and Steinrück, Hans-Georg and Henkel, Gerald and Schmidt, Wolf Gero}, year={2022}, pages={105401} }","short":"A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.","apa":"Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., & Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys. Rev. Materials, 6, 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401","chicago":"Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials 6 (2022): 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401.","ieee":"A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.","ama":"Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401"},"has_accepted_license":"1","publication_status":"published","ddc":["530"],"file_date_updated":"2022-10-31T15:05:24Z","language":[{"iso":"eng"}],"_id":"33965","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"}],"department":[{"_id":"15"},{"_id":"295"},{"_id":"230"},{"_id":"2"},{"_id":"165"},{"_id":"633"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"171","status":"public","file":[{"content_type":"application/pdf","relation":"main_file","success":1,"date_created":"2022-10-31T15:05:24Z","creator":"adrianab","date_updated":"2022-10-31T15:05:24Z","file_id":"33966","file_name":"PhysRevMaterials.6.105401.pdf","access_level":"closed","file_size":3945388}],"publication":"Phys. Rev. Materials","type":"journal_article"},{"page":"205118","intvolume":" 105","citation":{"apa":"Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2022). Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys. Rev. B, 105, 205118. https://doi.org/10.1103/PhysRevB.105.205118","short":"A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.","bibtex":"@article{Bocchini_Gerstmann_Schmidt_2022, title={Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT}, volume={105}, DOI={10.1103/PhysRevB.105.205118}, journal={Phys. Rev. B}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={205118} }","mla":"Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022, p. 205118, doi:10.1103/PhysRevB.105.205118.","ama":"Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118","chicago":"Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B 105 (2022): 205118. https://doi.org/10.1103/PhysRevB.105.205118.","ieee":"A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118, 2022, doi: 10.1103/PhysRevB.105.205118."},"year":"2022","volume":105,"author":[{"first_name":"Adriana","full_name":"Bocchini, Adriana","id":"58349","last_name":"Bocchini","orcid":"0000-0002-2134-3075"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"date_created":"2022-05-16T14:41:02Z","publisher":"American Physical Society","date_updated":"2023-04-21T11:29:05Z","doi":"10.1103/PhysRevB.105.205118","title":"Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT","publication":"Phys. Rev. B","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"171","_id":"31254","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"_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"}],"language":[{"iso":"eng"}]},{"type":"journal_article","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"296"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"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 - B04: TRR 142 - Subproject B04","_id":"69"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"44088","file_date_updated":"2023-06-12T00:22:51Z","article_type":"original","isi":"1","article_number":"1586","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2073-4352"]},"citation":{"ieee":"F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,” Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi: 10.3390/cryst12111586.","chicago":"Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.” Crystals 12, no. 11 (2022). https://doi.org/10.3390/cryst12111586.","ama":"Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals. 2022;12(11). doi:10.3390/cryst12111586","apa":"Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr, A. (2022). A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals, 12(11), Article 1586. https://doi.org/10.3390/cryst12111586","mla":"Schmidt, Falko, et al. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.” Crystals, vol. 12, no. 11, 1586, MDPI AG, 2022, doi:10.3390/cryst12111586.","bibtex":"@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, title={A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate}, volume={12}, DOI={10.3390/cryst12111586}, number={111586}, journal={Crystals}, publisher={MDPI AG}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2022} }","short":"F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022)."},"intvolume":" 12","author":[{"first_name":"Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","id":"35251","full_name":"Schmidt, Falko"},{"first_name":"Agnieszka L.","full_name":"Kozub, Agnieszka L.","id":"77566","last_name":"Kozub","orcid":"0000-0001-6584-0201"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"}],"volume":12,"oa":"1","date_updated":"2025-09-18T13:28:05Z","doi":"10.3390/cryst12111586","publication":"Crystals","file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2023-06-12T00:22:51Z","date_created":"2023-06-11T23:59:27Z","creator":"schindlm","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","file_size":1762554,"title":"A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate","file_id":"45570","access_level":"open_access","file_name":"crystals-12-01586-v2.pdf"}],"abstract":[{"lang":"eng","text":"Hole polarons and defect-bound exciton polarons in lithium niobate are investigated by means of density-functional theory, where the localization of the holes is achieved by applying the +U approach to the oxygen 2p orbitals. We find three principal configurations of hole polarons: (i) self-trapped holes localized at displaced regular oxygen atoms and (ii) two other configurations bound to a lithium vacancy either at a threefold coordinated oxygen atom above or at a two-fold coordinated oxygen atom below the defect. The latter is the most stable and is in excellent quantitative agreement with measured g factors from electron paramagnetic resonance. Due to the absence of mid-gap states, none of these hole polarons can explain the broad optical absorption centered between 2.5 and 2.8 eV that is observed in transient absorption spectroscopy, but such states appear if a free electron polaron is trapped at the same lithium vacancy as the bound hole polaron, resulting in an exciton polaron. The dielectric function calculated by solving the Bethe–Salpeter equation indeed yields an optical peak at 2.6 eV in agreement with the two-photon experiments. The coexistence of hole and exciton polarons, which are simultaneously created in optical excitations, thus satisfactorily explains the reported experimental data."}],"external_id":{"isi":["000895837200001"]},"language":[{"iso":"eng"}],"ddc":["530"],"issue":"11","quality_controlled":"1","year":"2022","date_created":"2023-04-20T13:52:44Z","publisher":"MDPI AG","title":"A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate"},{"status":"public","publication":"Nano Letters","type":"journal_article","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"language":[{"iso":"eng"}],"_id":"37713","project":[{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","year":"2022","page":"2718-2724","intvolume":" 22","citation":{"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., & Soltamov, V. A. (2022). Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters, 22(7), 2718–2724. https://doi.org/10.1021/acs.nanolett.1c04610","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 VB– Spin States in hBN}, volume={22}, DOI={10.1021/acs.nanolett.1c04610}, 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} }","mla":"Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters, vol. 22, no. 7, American Chemical Society (ACS), 2022, pp. 2718–24, doi:10.1021/acs.nanolett.1c04610.","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.","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 VB– Spin States in HBN.” Nano Letters 22, no. 7 (2022): 2718–24. https://doi.org/10.1021/acs.nanolett.1c04610.","ieee":"F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.","ama":"Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters. 2022;22(7):2718-2724. doi:10.1021/acs.nanolett.1c04610"},"publication_identifier":{"issn":["1530-6984","1530-6992"]},"publication_status":"published","issue":"7","title":"Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN","doi":"10.1021/acs.nanolett.1c04610","publisher":"American Chemical Society (ACS)","date_updated":"2025-12-05T13:57:24Z","volume":22,"date_created":"2023-01-20T11:21:22Z","author":[{"last_name":"Murzakhanov","full_name":"Murzakhanov, Fadis F.","first_name":"Fadis F."},{"first_name":"Georgy Vladimirovich","last_name":"Mamin","full_name":"Mamin, Georgy Vladimirovich"},{"first_name":"Sergei Borisovich","full_name":"Orlinskii, Sergei Borisovich","last_name":"Orlinskii"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"},{"first_name":"Igor","full_name":"Aharonovich, Igor","last_name":"Aharonovich"},{"first_name":"Andreas","last_name":"Gottscholl","full_name":"Gottscholl, Andreas"},{"last_name":"Sperlich","full_name":"Sperlich, Andreas","first_name":"Andreas"},{"first_name":"Vladimir","full_name":"Dyakonov, Vladimir","last_name":"Dyakonov"},{"first_name":"Victor A.","last_name":"Soltamov","full_name":"Soltamov, Victor A."}]},{"ddc":["530"],"language":[{"iso":"eng"}],"publication":"New Trends in Lithium Niobate: From Bulk to Nanocrystals","abstract":[{"lang":"eng","text":"Lithium niobate (LiNbO3), a material frequently used in optical applications, hosts different kinds of polarons that significantly affect many of its physical properties. In this study, a variety of electron polarons, namely free, bound, and bipolarons, are analyzed using first-principles calculations. We perform a full structural optimization based on density-functional theory for selected intrinsic defects with special attention to the role of symmetry-breaking distortions that lower the total energy. The cations hosting the various polarons relax to a different degree, with a larger relaxation corresponding to a larger gap between the defect level and the conduction-band edge. The projected density of states reveals that the polaron states are formerly empty Nb 4d states lowered into the band gap. Optical absorption spectra are derived within the independent-particle approximation, corrected by the GW approximation that yields a wider band gap and by including excitonic effects within the Bethe-Salpeter equation. Comparing the calculated spectra with the density of states, we find that the defect peak observed in the optical absorption stems from transitions between the defect level and a continuum of empty Nb 4d states. Signatures of polarons are further analyzed in the reflectivity and other experimentally measurable optical coefficients."}],"publisher":"MDPI","date_created":"2022-03-13T15:28:47Z","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","quality_controlled":"1","year":"2022","project":[{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"_id":"30288","user_id":"16199","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"type":"book_chapter","editor":[{"last_name":"Corradi","full_name":"Corradi, Gábor","first_name":"Gábor"},{"first_name":"László","full_name":"Kovács, László","last_name":"Kovács"}],"status":"public","date_updated":"2025-12-05T14:00:04Z","author":[{"first_name":"Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","id":"35251","full_name":"Schmidt, Falko"},{"first_name":"Agnieszka L.","full_name":"Kozub, Agnieszka L.","id":"77566","last_name":"Kozub","orcid":"https://orcid.org/0000-0001-6584-0201"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"}],"doi":"10.3390/books978-3-0365-3339-1","publication_status":"published","publication_identifier":{"eisbn":["978-3-0365-3339-1"],"isbn":["978-3-0365-3340-7"]},"place":"Basel","citation":{"chicago":"Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” In New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, 231–48. Basel: MDPI, 2022. https://doi.org/10.3390/books978-3-0365-3339-1.","ieee":"F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.","ama":"Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. In: Corradi G, Kovács L, eds. New Trends in Lithium Niobate: From Bulk to Nanocrystals. MDPI; 2022:231-248. doi:10.3390/books978-3-0365-3339-1","bibtex":"@inbook{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, place={Basel}, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, DOI={10.3390/books978-3-0365-3339-1}, booktitle={New Trends in Lithium Niobate: From Bulk to Nanocrystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, editor={Corradi, Gábor and Kovács, László}, year={2022}, pages={231–248} }","mla":"Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, MDPI, 2022, pp. 231–48, doi:10.3390/books978-3-0365-3339-1.","short":"F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in: G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals, MDPI, Basel, 2022, pp. 231–248.","apa":"Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr, A. (2022). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. In G. Corradi & L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals (pp. 231–248). MDPI. https://doi.org/10.3390/books978-3-0365-3339-1"},"page":"231-248"},{"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","issue":"36","year":"2021","intvolume":" 125","page":"20087-20093","citation":{"short":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093.","mla":"Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” The Journal of Physical Chemistry C, vol. 125, no. 36, American Chemical Society (ACS), 2021, pp. 20087–93, doi:10.1021/acs.jpcc.1c06320.","bibtex":"@article{Slawig_Gruschwitz_Gerstmann_Rauls_Tegenkamp_2021, title={Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}, volume={125}, DOI={10.1021/acs.jpcc.1c06320}, number={36}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}, year={2021}, pages={20087–20093} }","apa":"Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., & Tegenkamp, C. (2021). Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C, 125(36), 20087–20093. https://doi.org/10.1021/acs.jpcc.1c06320","ama":"Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C. 2021;125(36):20087-20093. doi:10.1021/acs.jpcc.1c06320","ieee":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” The Journal of Physical Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi: 10.1021/acs.jpcc.1c06320.","chicago":"Slawig, Diana, Markus Gruschwitz, Uwe Gerstmann, Eva Rauls, and Christoph Tegenkamp. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” The Journal of Physical Chemistry C 125, no. 36 (2021): 20087–93. https://doi.org/10.1021/acs.jpcc.1c06320."},"date_updated":"2023-04-20T16:04:22Z","publisher":"American Chemical Society (ACS)","volume":125,"date_created":"2022-02-03T15:37:32Z","author":[{"full_name":"Slawig, Diana","last_name":"Slawig","first_name":"Diana"},{"first_name":"Markus","last_name":"Gruschwitz","full_name":"Gruschwitz, Markus"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"first_name":"Christoph","last_name":"Tegenkamp","full_name":"Tegenkamp, Christoph"}],"title":"Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene","doi":"10.1021/acs.jpcc.1c06320","publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","_id":"29748","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}]},{"publication":"Crystals","file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2021-05-13T16:51:41Z","creator":"schindlm","date_created":"2021-05-13T16:47:11Z","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","file_size":3042827,"description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","access_level":"open_access","file_id":"22163","file_name":"crystals-11-00542.pdf"}],"abstract":[{"text":"Lithium niobate (LiNbO3), a material frequently used in optical applications, hosts different kinds of polarons that significantly affect many of its physical properties. In this study, a variety of electron polarons, namely free, bound, and bipolarons, are analyzed using first-principles calculations. We perform a full structural optimization based on density-functional theory for selected intrinsic defects with special attention to the role of symmetry-breaking distortions that lower the total energy. The cations hosting the various polarons relax to a different degree, with a larger relaxation corresponding to a larger gap between the defect level and the conduction-band edge. The projected density of states reveals that the polaron states are formerly empty Nb 4d states lowered into the band gap. Optical absorption spectra are derived within the independent-particle approximation, corrected by the GW approximation that yields a wider band gap and by including excitonic effects within the Bethe-Salpeter equation. Comparing the calculated spectra with the density of states, we find that the defect peak observed in the optical absorption stems from transitions between the defect level and a continuum of empty Nb 4d states. Signatures of polarons are further analyzed in the reflectivity and other experimentally measurable optical coefficients.","lang":"eng"}],"external_id":{"isi":["000653822700001"]},"language":[{"iso":"eng"}],"ddc":["530"],"quality_controlled":"1","year":"2021","date_created":"2021-05-03T09:36:13Z","publisher":"MDPI","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","type":"journal_article","status":"public","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"user_id":"171","_id":"21946","project":[{"_id":"53","name":"TRR 142"},{"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"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2021-05-13T16:51:41Z","funded_apc":"1","isi":"1","article_type":"original","publication_identifier":{"eissn":["2073-4352"]},"has_accepted_license":"1","publication_status":"published","intvolume":" 11","page":"542","citation":{"ama":"Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals. 2021;11:542. doi:10.3390/cryst11050542","ieee":"F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.","chicago":"Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals 11 (2021): 542. https://doi.org/10.3390/cryst11050542.","apa":"Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr, A. (2021). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals, 11, 542. https://doi.org/10.3390/cryst11050542","bibtex":"@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2021, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, volume={11}, DOI={10.3390/cryst11050542}, journal={Crystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2021}, pages={542} }","short":"F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542.","mla":"Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals, vol. 11, MDPI, 2021, p. 542, doi:10.3390/cryst11050542."},"volume":11,"author":[{"id":"35251","full_name":"Schmidt, Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","first_name":"Falko"},{"first_name":"Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","id":"77566","full_name":"Kozub, Agnieszka L."},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"}],"date_updated":"2023-04-21T11:20:15Z","oa":"1","doi":"10.3390/cryst11050542"},{"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","year":"2021","page":"L201408","intvolume":" 103","citation":{"ama":"Nguyen TTN, Sollfrank T, Tegenkamp C, Rauls E, Gerstmann U. Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B. 2021;103:L201408. doi:10.1103/physrevb.103.l201408","chicago":"Nguyen, T. T. Nhung, T. Sollfrank, C. Tegenkamp, E. Rauls, and Uwe Gerstmann. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” Physical Review B 103 (2021): L201408. https://doi.org/10.1103/physrevb.103.l201408.","ieee":"T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,” Physical Review B, vol. 103, p. L201408, 2021, doi: 10.1103/physrevb.103.l201408.","apa":"Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., & Gerstmann, U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B, 103, L201408. https://doi.org/10.1103/physrevb.103.l201408","mla":"Nguyen, T. T. Nhung, et al. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” Physical Review B, vol. 103, 2021, p. L201408, doi:10.1103/physrevb.103.l201408.","short":"T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical Review B 103 (2021) L201408.","bibtex":"@article{Nguyen_Sollfrank_Tegenkamp_Rauls_Gerstmann_2021, title={Impact of screening and relaxation on weakly coupled two-dimensional heterostructures}, volume={103}, DOI={10.1103/physrevb.103.l201408}, journal={Physical Review B}, author={Nguyen, T. T. Nhung and Sollfrank, T. and Tegenkamp, C. and Rauls, E. and Gerstmann, Uwe}, year={2021}, pages={L201408} }"},"date_updated":"2023-04-21T11:24:45Z","volume":103,"date_created":"2021-07-29T07:09:50Z","author":[{"full_name":"Nguyen, T. T. Nhung","last_name":"Nguyen","first_name":"T. T. Nhung"},{"first_name":"T.","full_name":"Sollfrank, T.","last_name":"Sollfrank"},{"last_name":"Tegenkamp","full_name":"Tegenkamp, C.","first_name":"C."},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"}],"title":"Impact of screening and relaxation on weakly coupled two-dimensional heterostructures","doi":"10.1103/physrevb.103.l201408","publication":"Physical Review B","type":"journal_article","status":"public","_id":"22881","project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"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"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"user_id":"171","language":[{"iso":"eng"}]},{"author":[{"first_name":"Martin","last_name":"Franz","full_name":"Franz, Martin"},{"first_name":"Sandhya","full_name":"Chandola, Sandhya","last_name":"Chandola"},{"last_name":"Koy","full_name":"Koy, Maximilian","first_name":"Maximilian"},{"last_name":"Zielinski","full_name":"Zielinski, Robert","first_name":"Robert"},{"first_name":"Hazem","full_name":"Aldahhak, Hazem","last_name":"Aldahhak"},{"last_name":"Das","full_name":"Das, Mowpriya","first_name":"Mowpriya"},{"full_name":"Freitag, Matthias","last_name":"Freitag","first_name":"Matthias"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"first_name":"Denise","last_name":"Liebig","full_name":"Liebig, Denise"},{"full_name":"Hoffmann, Adrian Karl","last_name":"Hoffmann","first_name":"Adrian Karl"},{"last_name":"Rosin","full_name":"Rosin, Maximilian","first_name":"Maximilian"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"full_name":"Hogan, Conor","last_name":"Hogan","first_name":"Conor"},{"last_name":"Glorius","full_name":"Glorius, Frank","first_name":"Frank"},{"last_name":"Esser","full_name":"Esser, Norbert","first_name":"Norbert"},{"full_name":"Dähne, Mario","last_name":"Dähne","first_name":"Mario"}],"date_created":"2021-09-24T07:49:54Z","date_updated":"2023-04-20T15:56:30Z","doi":"10.1038/s41557-021-00721-2","title":"Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon","publication_status":"published","publication_identifier":{"issn":["1755-4330","1755-4349"]},"citation":{"chicago":"Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, 828–35. https://doi.org/10.1038/s41557-021-00721-2.","ieee":"M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.","ama":"Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry. Published online 2021:828-835. doi:10.1038/s41557-021-00721-2","apa":"Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag, M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan, C., Glorius, F., Esser, N., & Dähne, M. (2021). Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry, 828–835. https://doi.org/10.1038/s41557-021-00721-2","mla":"Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, pp. 828–35, doi:10.1038/s41557-021-00721-2.","bibtex":"@article{Franz_Chandola_Koy_Zielinski_Aldahhak_Das_Freitag_Gerstmann_Liebig_Hoffmann_et al._2021, title={Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon}, DOI={10.1038/s41557-021-00721-2}, journal={Nature Chemistry}, author={Franz, Martin and Chandola, Sandhya and Koy, Maximilian and Zielinski, Robert and Aldahhak, Hazem and Das, Mowpriya and Freitag, Matthias and Gerstmann, Uwe and Liebig, Denise and Hoffmann, Adrian Karl and et al.}, year={2021}, pages={828–835} }","short":"M. Franz, S. Chandola, M. Koy, R. Zielinski, H. Aldahhak, M. Das, M. Freitag, U. Gerstmann, D. Liebig, A.K. Hoffmann, M. Rosin, W.G. Schmidt, C. Hogan, F. Glorius, N. Esser, M. Dähne, Nature Chemistry (2021) 828–835."},"page":"828-835","year":"2021","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"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"}],"_id":"24975","language":[{"iso":"eng"}],"type":"journal_article","publication":"Nature Chemistry","status":"public"},{"quality_controlled":"1","year":"2021","date_created":"2021-08-16T19:09:46Z","publisher":"American Physical Society","title":"Polaronic enhancement of second-harmonic generation in lithium niobate","publication":"Physical Review B","file":[{"content_type":"application/pdf","file_name":"PhysRevB.104.174110.pdf","file_size":804012,"creator":"schindlm","relation":"main_file","file_id":"27577","access_level":"open_access","title":"Polaronic enhancement of second-harmonic generation in lithium niobate","description":"© 2021 American Physical Society","date_created":"2021-11-18T20:49:19Z","date_updated":"2021-11-18T20:49:19Z"}],"abstract":[{"text":"Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility χ(2) of lithium niobate (LiNbO3). Defect trapped polarons and bipolarons are found to strongly enhance the nonlinear susceptibility of the material, in particular if localized at NbV–VLi defect pairs. This is essentially a consequence of the polaronic excitation resulting in relaxation-induced gap states. The occupation of these levels leads to strongly enhanced χ(2) coefficients and allows for the spatial and transient modification of the second-harmonic generation of macroscopic samples.","lang":"eng"}],"external_id":{"isi":["000720931400007"],"arxiv":["2106.01145"]},"language":[{"iso":"eng"}],"ddc":["530"],"has_accepted_license":"1","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"publication_status":"published","intvolume":" 104","page":"174110","citation":{"bibtex":"@article{Kozub_Schindlmayr_Gerstmann_Schmidt_2021, title={Polaronic enhancement of second-harmonic generation in lithium niobate}, volume={104}, DOI={10.1103/PhysRevB.104.174110}, journal={Physical Review B}, publisher={American Physical Society}, author={Kozub, Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2021}, pages={174110} }","short":"A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.","mla":"Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B, vol. 104, American Physical Society, 2021, p. 174110, doi:10.1103/PhysRevB.104.174110.","apa":"Kozub, A. L., Schindlmayr, A., Gerstmann, U., & Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B, 104, 174110. https://doi.org/10.1103/PhysRevB.104.174110","ama":"Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B. 2021;104:174110. doi:10.1103/PhysRevB.104.174110","ieee":"A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” Physical Review B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.","chicago":"Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B 104 (2021): 174110. https://doi.org/10.1103/PhysRevB.104.174110."},"volume":104,"author":[{"first_name":"Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","full_name":"Kozub, Agnieszka L.","id":"77566"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"oa":"1","date_updated":"2023-04-21T11:15:30Z","doi":"10.1103/PhysRevB.104.174110","type":"journal_article","status":"public","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"790"}],"user_id":"171","_id":"23418","project":[{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"file_date_updated":"2021-11-18T20:49:19Z","isi":"1","article_type":"original"},{"title":"Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)","doi":"10.1002/jcc.26801","publisher":"Wiley","date_updated":"2025-12-05T13:57:51Z","volume":43,"author":[{"first_name":"Mitisha","full_name":"Jain, Mitisha","last_name":"Jain"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"}],"date_created":"2023-01-26T09:50:26Z","year":"2021","page":"413-420","intvolume":" 43","citation":{"bibtex":"@article{Jain_Gerstmann_Schmidt_Aldahhak_2021, title={Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)}, volume={43}, DOI={10.1002/jcc.26801}, number={6}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Jain, Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem}, year={2021}, pages={413–420} }","short":"M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.","mla":"Jain, Mitisha, et al. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801.","apa":"Jain, M., Gerstmann, U., Schmidt, W. G., & Aldahhak, H. (2021). Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry, 43(6), 413–420. https://doi.org/10.1002/jcc.26801","ama":"Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801","ieee":"M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.","chicago":"Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry 43, no. 6 (2021): 413–20. https://doi.org/10.1002/jcc.26801."},"publication_identifier":{"issn":["0192-8651","1096-987X"]},"publication_status":"published","issue":"6","keyword":["Computational Mathematics","General Chemistry"],"language":[{"iso":"eng"}],"_id":"40250","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"user_id":"16199","status":"public","publication":"Journal of Computational Chemistry","type":"journal_article"},{"year":"2021","citation":{"apa":"Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. G., & Biktagirov, T. (2021). Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters, 21(19), 8119–8125. https://doi.org/10.1021/acs.nanolett.1c02564","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.” Nano Letters, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:10.1021/acs.nanolett.1c02564.","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={10.1021/acs.nanolett.1c02564}, 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} }","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. Nano Letters. 2021;21(19):8119-8125. doi:10.1021/acs.nanolett.1c02564","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,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.","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.” Nano Letters 21, no. 19 (2021): 8119–25. https://doi.org/10.1021/acs.nanolett.1c02564."},"page":"8119-8125","intvolume":" 21","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)","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"},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"}],"date_created":"2022-02-03T15:33:41Z","volume":21,"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"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"_id":"29747","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"},{"_id":"27"}]},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"29749","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"publication":"Physical Review B","type":"journal_article","status":"public","volume":103,"author":[{"last_name":"Murzakhanov","full_name":"Murzakhanov, F. F.","first_name":"F. F."},{"last_name":"Yavkin","full_name":"Yavkin, B. V.","first_name":"B. V."},{"first_name":"G. V.","last_name":"Mamin","full_name":"Mamin, G. V."},{"first_name":"S. B.","full_name":"Orlinskii, S. B.","last_name":"Orlinskii"},{"full_name":"von Bardeleben, H. J.","last_name":"von Bardeleben","first_name":"H. J."},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"first_name":"V. A.","last_name":"Soltamov","full_name":"Soltamov, V. A."}],"date_created":"2022-02-03T15:39:59Z","publisher":"American Physical Society (APS)","date_updated":"2025-12-05T14:02:11Z","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":{"apa":"Murzakhanov, F. F., Yavkin, B. V., Mamin, G. V., Orlinskii, S. B., von Bardeleben, H. J., Biktagirov, T., Gerstmann, U., & Soltamov, V. A. (2021). Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B, 103, 245203. https://doi.org/10.1103/physrevb.103.245203","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.","mla":"Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” Physical Review B, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:10.1103/physrevb.103.245203.","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={10.1103/physrevb.103.245203}, 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} }","ama":"Murzakhanov FF, Yavkin BV, Mamin GV, et al. Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B. 2021;103:245203. doi:10.1103/physrevb.103.245203","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.” Physical Review B 103 (2021): 245203. https://doi.org/10.1103/physrevb.103.245203.","ieee":"F. F. Murzakhanov et al., “Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC,” Physical Review B, vol. 103, p. 245203, 2021, doi: 10.1103/physrevb.103.245203."},"year":"2021"},{"language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"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"}],"_id":"22010","status":"public","type":"journal_article","publication":"Physical Review B","doi":"10.1103/physrevb.103.035303","title":"Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy","date_created":"2021-05-06T12:53:14Z","author":[{"first_name":"Hazem","full_name":"Aldahhak, Hazem","last_name":"Aldahhak"},{"full_name":"Hogan, Conor","last_name":"Hogan","first_name":"Conor"},{"last_name":"Lindner","full_name":"Lindner, Susi","first_name":"Susi"},{"last_name":"Appelfeller","full_name":"Appelfeller, Stephan","first_name":"Stephan"},{"first_name":"Holger","last_name":"Eisele","full_name":"Eisele, Holger"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"last_name":"Dähne","full_name":"Dähne, Mario","first_name":"Mario"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"full_name":"Franz, Martin","last_name":"Franz","first_name":"Martin"}],"volume":103,"date_updated":"2025-12-05T13:58:37Z","citation":{"apa":"Aldahhak, H., Hogan, C., Lindner, S., Appelfeller, S., Eisele, H., Schmidt, W. G., Dähne, M., Gerstmann, U., & Franz, M. (2021). Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B, 103, 035303. https://doi.org/10.1103/physrevb.103.035303","mla":"Aldahhak, Hazem, et al. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B, vol. 103, 2021, p. 035303, doi:10.1103/physrevb.103.035303.","bibtex":"@article{Aldahhak_Hogan_Lindner_Appelfeller_Eisele_Schmidt_Dähne_Gerstmann_Franz_2021, title={Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy}, volume={103}, DOI={10.1103/physrevb.103.035303}, journal={Physical Review B}, author={Aldahhak, Hazem and Hogan, Conor and Lindner, Susi and Appelfeller, Stephan and Eisele, Holger and Schmidt, Wolf Gero and Dähne, Mario and Gerstmann, Uwe and Franz, Martin}, year={2021}, pages={035303} }","short":"H. Aldahhak, C. Hogan, S. Lindner, S. Appelfeller, H. Eisele, W.G. Schmidt, M. Dähne, U. Gerstmann, M. Franz, Physical Review B 103 (2021) 035303.","ama":"Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B. 2021;103:035303. doi:10.1103/physrevb.103.035303","chicago":"Aldahhak, Hazem, Conor Hogan, Susi Lindner, Stephan Appelfeller, Holger Eisele, Wolf Gero Schmidt, Mario Dähne, Uwe Gerstmann, and Martin Franz. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B 103 (2021): 035303. https://doi.org/10.1103/physrevb.103.035303.","ieee":"H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” Physical Review B, vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303."},"page":"035303","intvolume":" 103","year":"2021","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]}},{"doi":"10.1103/PhysRevResearch.2.043002","oa":"1","date_updated":"2023-04-20T16:06:21Z","volume":2,"author":[{"last_name":"Schmidt","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","id":"35251","first_name":"Falko"},{"orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","id":"77566","full_name":"Kozub, Agnieszka L.","first_name":"Agnieszka L."},{"first_name":"Timur","id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov"},{"id":"13244","full_name":"Eigner, Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","first_name":"Christof"},{"id":"26263","full_name":"Silberhorn, Christine","last_name":"Silberhorn","first_name":"Christine"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458","full_name":"Schindlmayr, Arno"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"}],"intvolume":" 2","citation":{"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.” Physical Review Research 2, no. 4 (2020). https://doi.org/10.1103/PhysRevResearch.2.043002.","ieee":"F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.","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. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002","apa":"Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., & Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4), Article 043002. https://doi.org/10.1103/PhysRevResearch.2.043002","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={10.1103/PhysRevResearch.2.043002}, 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.” Physical Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002."},"publication_identifier":{"eissn":["2643-1564"]},"has_accepted_license":"1","publication_status":"published","article_number":"043002","article_type":"original","isi":"1","file_date_updated":"2020-10-02T07:37:24Z","_id":"19190","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"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"}],"department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","status":"public","type":"journal_article","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","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_size":1955183,"file_name":"PhysRevResearch.2.043002.pdf","creator":"schindlm","content_type":"application/pdf","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)","file_id":"19843","access_level":"open_access","date_updated":"2020-10-02T07:37:24Z","date_created":"2020-10-02T07:27:38Z","relation":"main_file"}],"publication":"Physical Review Research"}]