--- _id: '43827' 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. article_type: original author: - first_name: Armin full_name: Meier, Armin last_name: Meier - first_name: Sabuhi full_name: Badalov, Sabuhi id: '78800' last_name: Badalov orcid: 0000-0002-8481-4161 - 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 full_name: Wilhelm, René last_name: Wilhelm citation: 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. Chemistry – A European Journal. 2023;29(22):e202203541. doi:10.1002/chem.202203541' apa: 'Meier, A., Badalov, S., Biktagirov, T., Schmidt, W. G., & Wilhelm, R. (2023). Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry – A European Journal, 29(22), e202203541. https://doi.org/10.1002/chem.202203541' 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={10.1002/chem.202203541}, 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} }' 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.” Chemistry – A European Journal 29, no. 22 (2023): e202203541. https://doi.org/10.1002/chem.202203541.' 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,” Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi: 10.1002/chem.202203541.' mla: 'Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal, vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:10.1002/chem.202203541.' short: A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry – A European Journal 29 (2023) e202203541. date_created: 2023-04-16T18:14:24Z date_updated: 2023-06-26T02:29:15Z department: - _id: '35' - _id: '15' - _id: '170' - _id: '295' - _id: '230' doi: 10.1002/chem.202203541 extern: '1' issue: '22' keyword: - General Chemistry - Catalysis - Organic Chemistry language: - iso: eng main_file_link: - open_access: '1' url: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202203541 oa: '1' page: ' e202203541' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Chemistry – A European Journal publication_identifier: issn: - 0947-6539 - 1521-3765 publication_status: published publisher: Wiley related_material: link: - relation: supplementary_material url: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202203541&file=chem202203541-sup-0001-misc_information.pdf status: public title: 'Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation' type: journal_article user_id: '78800' volume: ' 29' year: '2023' ... --- _id: '45764' 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. article_type: original author: - first_name: Sabuhi full_name: Badalov, Sabuhi id: '78800' last_name: Badalov orcid: 0000-0002-8481-4161 - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - first_name: Rene full_name: Wilhelm, Rene last_name: Wilhelm - first_name: A. L. full_name: Kozub, A. L. last_name: Kozub - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 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 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 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} }' 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.' 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. short: S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt, Materials Research Express (n.d.). date_created: 2023-06-26T02:18:11Z date_updated: 2023-06-26T09:34:06Z doi: 10.1088/2053-1591/ace0fa extern: '1' language: - iso: eng main_file_link: - open_access: '1' url: https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdf oa: '1' publication: Materials Research Express publication_status: accepted publisher: IOP Publishing related_material: link: - relation: confirmation url: https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa status: public title: Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT type: journal_article user_id: '78800' year: '2023' ... --- _id: '47997' abstract: - lang: eng text: The crystal family of potassium titanyl phosphate (KTiOPO4) is a promising material group for applications in quantum and nonlinear optics. The fabrication of low-loss optical waveguides, as well as high-grade periodically poled ferroelectric domain structures, requires a profound understanding of the material properties and crystal structure. In this regard, Raman spectroscopy offers the possibility to study and visualize domain structures, strain, defects, and the local stoichiometry, which are all factors impacting device performance. However, the accurate interpretation of Raman spectra and their changes with respect to extrinsic and intrinsic defects requires a thorough assignment of the Raman modes to their respective crystal features, which to date is only partly conducted based on phenomenological modelling. To address this issue, we calculated the phonon spectra of potassium titanyl phosphate and the related compounds rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenate (KTiOAsO4) based on density functional theory and compared them with experimental data. Overall, this allows us to assign various spectral features to eigenmodes of lattice substructures with improved detail compared to previous assignments. Nevertheless, the analysis also shows that not all features of the spectra can unambigiously be explained yet. A possible explanation might be that defects or long range fields not included in the modeling play a crucial rule for the resulting Raman spectrum. In conclusion, this work provides an improved foundation into the vibrational properties in the KTiOPO4 material family. article_number: '1423' author: - first_name: Sergej full_name: Neufeld, Sergej last_name: Neufeld - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Laura full_name: Padberg, Laura id: '40300' last_name: Padberg - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: Gerhard full_name: Berth, Gerhard id: '53' last_name: Berth - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Lukas M. full_name: Eng, Lukas M. last_name: Eng - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Michael full_name: Rüsing, Michael id: '22501' last_name: Rüsing orcid: 0000-0003-4682-4577 citation: ama: Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423 apa: Neufeld, S., Gerstmann, U., Padberg, L., Eigner, C., Berth, G., Silberhorn, C., Eng, L. M., Schmidt, W. G., & Rüsing, M. (2023). Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals, 13(10), Article 1423. https://doi.org/10.3390/cryst13101423 bibtex: '@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023, title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}, volume={13}, DOI={10.3390/cryst13101423}, number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}, year={2023} }' chicago: Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals 13, no. 10 (2023). https://doi.org/10.3390/cryst13101423. ieee: 'S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.' mla: Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423. short: S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023). date_created: 2023-10-11T09:10:53Z date_updated: 2023-10-11T09:15:58Z department: - _id: '169' doi: 10.3390/cryst13101423 funded_apc: '1' intvolume: ' 13' issue: '10' keyword: - Inorganic Chemistry - Condensed Matter Physics - General Materials Science - General Chemical Engineering language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.3390/cryst13101423 oa: '1' project: - _id: '168' grant_number: '231447078' name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '266' grant_number: PROFILNRW-2020-067 name: 'PhoQC: PhoQC: Photonisches Quantencomputing' publication: Crystals publication_identifier: issn: - 2073-4352 publication_status: published publisher: MDPI AG quality_controlled: '1' status: public title: Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family type: journal_article user_id: '22501' volume: 13 year: '2023' ... --- _id: '49634' article_number: '045410' author: - first_name: Isaac Azahel full_name: Ruiz Alvarado, Isaac Azahel id: '79462' last_name: Ruiz Alvarado orcid: 0000-0002-4710-1170 - first_name: Mohammad Amin full_name: Zare Pour, Mohammad Amin last_name: Zare Pour - first_name: Thomas full_name: Hannappel, Thomas last_name: Hannappel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Ruiz Alvarado IA, Zare Pour MA, Hannappel T, Schmidt WG. Structural fingerprints in the reflectance anisotropy of AlInP(001). Physical Review B. 2023;108(4). doi:10.1103/physrevb.108.045410 apa: Ruiz Alvarado, I. A., Zare Pour, M. A., Hannappel, T., & Schmidt, W. G. (2023). Structural fingerprints in the reflectance anisotropy of AlInP(001). Physical Review B, 108(4), Article 045410. https://doi.org/10.1103/physrevb.108.045410 bibtex: '@article{Ruiz Alvarado_Zare Pour_Hannappel_Schmidt_2023, title={Structural fingerprints in the reflectance anisotropy of AlInP(001)}, volume={108}, DOI={10.1103/physrevb.108.045410}, number={4045410}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Ruiz Alvarado, Isaac Azahel and Zare Pour, Mohammad Amin and Hannappel, Thomas and Schmidt, Wolf Gero}, year={2023} }' chicago: Ruiz Alvarado, Isaac Azahel, Mohammad Amin Zare Pour, Thomas Hannappel, and Wolf Gero Schmidt. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” Physical Review B 108, no. 4 (2023). https://doi.org/10.1103/physrevb.108.045410. ieee: 'I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural fingerprints in the reflectance anisotropy of AlInP(001),” Physical Review B, vol. 108, no. 4, Art. no. 045410, 2023, doi: 10.1103/physrevb.108.045410.' mla: Ruiz Alvarado, Isaac Azahel, et al. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” Physical Review B, vol. 108, no. 4, 045410, American Physical Society (APS), 2023, doi:10.1103/physrevb.108.045410. short: I.A. Ruiz Alvarado, M.A. Zare Pour, T. Hannappel, W.G. Schmidt, Physical Review B 108 (2023). date_created: 2023-12-14T12:10:58Z date_updated: 2023-12-14T12:24:25Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' doi: 10.1103/physrevb.108.045410 intvolume: ' 108' issue: '4' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published publisher: American Physical Society (APS) status: public title: Structural fingerprints in the reflectance anisotropy of AlInP(001) type: journal_article user_id: '79462' volume: 108 year: '2023' ... --- _id: '30288' 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. author: - first_name: Falko full_name: Schmidt, Falko id: '35251' last_name: Schmidt orcid: 0000-0002-5071-5528 - 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 full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X citation: 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' 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' 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} }' 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.' 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.' date_created: 2022-03-13T15:28:47Z date_updated: 2023-04-20T15:58:51Z ddc: - '530' department: - _id: '296' - _id: '230' - _id: '429' - _id: '295' - _id: '15' - _id: '170' - _id: '35' - _id: '790' doi: 10.3390/books978-3-0365-3339-1 editor: - first_name: Gábor full_name: Corradi, Gábor last_name: Corradi - first_name: László full_name: Kovács, László last_name: Kovács language: - iso: eng page: 231-248 place: Basel project: - _id: '53' name: 'TRR 142: TRR 142' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '69' name: 'TRR 142 - B4: TRR 142 - Subproject B4' - _id: '54' name: 'TRR 142 - A: TRR 142 - Project Area A' - _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' publication: 'New Trends in Lithium Niobate: From Bulk to Nanocrystals' publication_identifier: eisbn: - 978-3-0365-3339-1 isbn: - 978-3-0365-3340-7 publication_status: published publisher: MDPI quality_controlled: '1' status: public title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response' type: book_chapter user_id: '16199' year: '2022' ... --- _id: '37711' 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. author: - first_name: Marvin full_name: Krenz, Marvin id: '52309' last_name: Krenz - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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 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 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} }' 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.' 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.' 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. date_created: 2023-01-20T11:18:44Z date_updated: 2023-04-21T11:06:37Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '790' doi: 10.1007/s00339-022-05577-y intvolume: ' 128' keyword: - General Materials Science - General Chemistry language: - iso: eng page: '480' 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' - _id: '54' name: 'TRR 142 - A: TRR 142 - Project Area A' - _id: '166' name: 'TRR 142 - A11: TRR 142 - Subproject A11' - _id: '168' name: 'TRR 142 - B07: TRR 142 - Subproject B07' publication: Applied Physics A publication_identifier: issn: - 0947-8396 - 1432-0630 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Bound polaron formation in lithium niobate from ab initio molecular dynamics type: journal_article user_id: '171' volume: 128 year: '2022' ... --- _id: '33484' abstract: - lang: eng 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. author: - first_name: Laura full_name: Padberg, Laura id: '40300' last_name: Padberg - first_name: Viktor full_name: Quiring, Viktor last_name: Quiring - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - first_name: Matteo full_name: Santandrea, Matteo id: '55095' last_name: Santandrea orcid: 0000-0001-5718-358X - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 citation: 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' 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' 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} }' 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.' 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.' short: L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359. date_created: 2022-09-26T13:12:48Z date_updated: 2023-04-21T11:07:11Z department: - _id: '15' - _id: '288' - _id: '623' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '790' doi: 10.3390/cryst12101359 intvolume: ' 12' language: - iso: eng main_file_link: - open_access: '1' oa: '1' page: '1359' project: - _id: '53' name: 'TRR 142: TRR 142' - _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' - _id: '168' name: 'TRR 142 - B07: TRR 142 - Subproject B07' - _id: '54' name: 'TRR 142 - A: TRR 142 - Project Area A' - _id: '166' name: 'TRR 142 - A11: TRR 142 - Subproject A11' publication: Crystals publication_identifier: issn: - 2073-4352 status: public title: 'DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking' type: journal_article user_id: '171' volume: 12 year: '2022' ... --- _id: '26627' abstract: - lang: eng text: Many-body perturbation theory based on density-functional theory calculations is used to determine the quasiparticle band structures and the dielectric functions of the isomorphic ferroelectrics rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenide (KTiOAsO4). Self-energy corrections of more than 2 eV are found to widen the transport band gaps of both materials considerably to 5.3 and 5.2 eV, respectively. At the same time, both materials are characterized by strong exciton binding energies of 1.4 and 1.5 eV, respectively. The solution of the Bethe-Salpeter equation based on the quasiparticle energies results in onsets of the optical absorption within the range of the measured data. article_number: '015002' article_type: original author: - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: 'Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials. 2022;5(1). doi:10.1088/2515-7639/ac3384' apa: 'Neufeld, S., Schindlmayr, A., & Schmidt, W. G. (2022). Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials, 5(1), Article 015002. https://doi.org/10.1088/2515-7639/ac3384' bibtex: '@article{Neufeld_Schindlmayr_Schmidt_2022, title={Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4}, volume={5}, DOI={10.1088/2515-7639/ac3384}, number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022} }' chicago: 'Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics: Materials 5, no. 1 (2022). https://doi.org/10.1088/2515-7639/ac3384.' ieee: 'S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.' mla: 'Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:10.1088/2515-7639/ac3384.' short: 'S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).' date_created: 2021-10-20T13:00:04Z date_updated: 2023-04-20T14:01:16Z ddc: - '530' department: - _id: '296' - _id: '295' - _id: '230' - _id: '429' - _id: '15' - _id: '170' - _id: '35' doi: 10.1088/2515-7639/ac3384 external_id: isi: - '000721060500001' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2021-11-22T17:57:00Z date_updated: 2021-11-22T17:57:00Z description: Creative Commons Attribution 4.0 International Public License (CC BY 4.0) file_id: '27705' file_name: Neufeld_2022_J._Phys._Mater._5_015002.pdf file_size: 2687065 relation: main_file title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4 file_date_updated: 2021-11-22T17:57:00Z funded_apc: '1' has_accepted_license: '1' intvolume: ' 5' isi: '1' issue: '1' language: - iso: eng oa: '1' project: - _id: '53' name: TRR 142 - _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: '168' name: 'TRR 142 - B07: TRR 142 - Subproject B07' publication: 'Journal of Physics: Materials' publication_identifier: eissn: - 2515-7639 publication_status: published publisher: IOP Publishing quality_controlled: '1' status: public title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4 type: journal_article user_id: '16199' volume: 5 year: '2022' ... --- _id: '37656' article_number: '2200308' author: - first_name: Luis Joel full_name: Glahn, Luis Joel last_name: Glahn - first_name: Isaac Azahel full_name: Ruiz Alvarado, Isaac Azahel id: '79462' last_name: Ruiz Alvarado orcid: 0000-0002-4710-1170 - first_name: Sergej full_name: Neufeld, Sergej last_name: Neufeld - first_name: Mohammad Amin full_name: Zare Pour, Mohammad Amin last_name: Zare Pour - first_name: Agnieszka full_name: Paszuk, Agnieszka last_name: Paszuk - first_name: David full_name: Ostheimer, David last_name: Ostheimer - first_name: Sahar full_name: Shekarabi, Sahar last_name: Shekarabi - first_name: Oleksandr full_name: Romanyuk, Oleksandr last_name: Romanyuk - first_name: Dominik Christian full_name: Moritz, Dominik Christian last_name: Moritz - first_name: Jan Philipp full_name: Hofmann, Jan Philipp last_name: Hofmann - first_name: Wolfram full_name: Jaegermann, Wolfram last_name: Jaegermann - first_name: Thomas full_name: Hannappel, Thomas last_name: Hannappel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: 'Glahn LJ, Ruiz Alvarado IA, Neufeld S, et al. Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties. physica status solidi (b). 2022;259(11). doi:10.1002/pssb.202200308' apa: 'Glahn, L. J., Ruiz Alvarado, I. A., Neufeld, S., Zare Pour, M. A., Paszuk, A., Ostheimer, D., Shekarabi, S., Romanyuk, O., Moritz, D. C., Hofmann, J. P., Jaegermann, W., Hannappel, T., & Schmidt, W. G. (2022). Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties. Physica Status Solidi (b), 259(11), Article 2200308. https://doi.org/10.1002/pssb.202200308' bibtex: '@article{Glahn_Ruiz Alvarado_Neufeld_Zare Pour_Paszuk_Ostheimer_Shekarabi_Romanyuk_Moritz_Hofmann_et al._2022, title={Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties}, volume={259}, DOI={10.1002/pssb.202200308}, number={112200308}, journal={physica status solidi (b)}, publisher={Wiley}, author={Glahn, Luis Joel and Ruiz Alvarado, Isaac Azahel and Neufeld, Sergej and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Ostheimer, David and Shekarabi, Sahar and Romanyuk, Oleksandr and Moritz, Dominik Christian and Hofmann, Jan Philipp and et al.}, year={2022} }' chicago: 'Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” Physica Status Solidi (b) 259, no. 11 (2022). https://doi.org/10.1002/pssb.202200308.' ieee: 'L. J. Glahn et al., “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties,” physica status solidi (b), vol. 259, no. 11, Art. no. 2200308, 2022, doi: 10.1002/pssb.202200308.' mla: 'Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” Physica Status Solidi (b), vol. 259, no. 11, 2200308, Wiley, 2022, doi:10.1002/pssb.202200308.' short: L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D. Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022). date_created: 2023-01-20T09:19:43Z date_updated: 2023-04-20T13:59:01Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' doi: 10.1002/pssb.202200308 intvolume: ' 259' issue: '11' keyword: - Condensed Matter Physics - Electronic - Optical and Magnetic Materials language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: physica status solidi (b) publication_identifier: issn: - 0370-1972 - 1521-3951 publication_status: published publisher: Wiley status: public title: 'Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties' type: journal_article user_id: '16199' volume: 259 year: '2022' ... --- _id: '37710' author: - first_name: Isaac Azahel full_name: Ruiz Alvarado, Isaac Azahel id: '79462' last_name: Ruiz Alvarado orcid: 0000-0002-4710-1170 - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Ruiz Alvarado IA, Schmidt WG. Water/InP(001) from Density Functional Theory. ACS Omega. 2022;7(23):19355-19364. doi:10.1021/acsomega.2c00948 apa: Ruiz Alvarado, I. A., & Schmidt, W. G. (2022). Water/InP(001) from Density Functional Theory. ACS Omega, 7(23), 19355–19364. https://doi.org/10.1021/acsomega.2c00948 bibtex: '@article{Ruiz Alvarado_Schmidt_2022, title={Water/InP(001) from Density Functional Theory}, volume={7}, DOI={10.1021/acsomega.2c00948}, number={23}, journal={ACS Omega}, publisher={American Chemical Society (ACS)}, author={Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero}, year={2022}, pages={19355–19364} }' chicago: 'Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” ACS Omega 7, no. 23 (2022): 19355–64. https://doi.org/10.1021/acsomega.2c00948.' ieee: 'I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,” ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi: 10.1021/acsomega.2c00948.' mla: Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” ACS Omega, vol. 7, no. 23, American Chemical Society (ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948. short: I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364. date_created: 2023-01-20T11:16:22Z date_updated: 2023-04-20T13:59:34Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' doi: 10.1021/acsomega.2c00948 intvolume: ' 7' issue: '23' keyword: - General Chemical Engineering - General Chemistry language: - iso: eng page: 19355-19364 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: ACS Omega publication_identifier: issn: - 2470-1343 - 2470-1343 publication_status: published publisher: American Chemical Society (ACS) status: public title: Water/InP(001) from Density Functional Theory type: journal_article user_id: '16199' volume: 7 year: '2022' ... --- _id: '37681' author: - first_name: Dominik Christian full_name: Moritz, Dominik Christian last_name: Moritz - first_name: Isaac Azahel full_name: Ruiz Alvarado, Isaac Azahel id: '79462' last_name: Ruiz Alvarado orcid: 0000-0002-4710-1170 - first_name: Mohammad Amin full_name: Zare Pour, Mohammad Amin last_name: Zare Pour - first_name: Agnieszka full_name: Paszuk, Agnieszka last_name: Paszuk - first_name: Tilo full_name: Frieß, Tilo last_name: Frieß - first_name: Erich full_name: Runge, Erich last_name: Runge - first_name: Jan P. full_name: Hofmann, Jan P. last_name: Hofmann - first_name: Thomas full_name: Hannappel, Thomas last_name: Hannappel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Wolfram full_name: Jaegermann, Wolfram last_name: Jaegermann citation: ama: 'Moritz DC, Ruiz Alvarado IA, Zare Pour MA, et al. P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water. ACS Applied Materials &amp; Interfaces. 2022;14(41):47255-47261. doi:10.1021/acsami.2c13352' apa: 'Moritz, D. C., Ruiz Alvarado, I. A., Zare Pour, M. A., Paszuk, A., Frieß, T., Runge, E., Hofmann, J. P., Hannappel, T., Schmidt, W. G., & Jaegermann, W. (2022). P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water. ACS Applied Materials &amp; Interfaces, 14(41), 47255–47261. https://doi.org/10.1021/acsami.2c13352' bibtex: '@article{Moritz_Ruiz Alvarado_Zare Pour_Paszuk_Frieß_Runge_Hofmann_Hannappel_Schmidt_Jaegermann_2022, title={P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water}, volume={14}, DOI={10.1021/acsami.2c13352}, number={41}, journal={ACS Applied Materials &amp; Interfaces}, publisher={American Chemical Society (ACS)}, author={Moritz, Dominik Christian and Ruiz Alvarado, Isaac Azahel and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Frieß, Tilo and Runge, Erich and Hofmann, Jan P. and Hannappel, Thomas and Schmidt, Wolf Gero and Jaegermann, Wolfram}, year={2022}, pages={47255–47261} }' chicago: 'Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel, Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials &amp; Interfaces 14, no. 41 (2022): 47255–61. https://doi.org/10.1021/acsami.2c13352.' ieee: 'D. C. Moritz et al., “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water,” ACS Applied Materials &amp; Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, doi: 10.1021/acsami.2c13352.' mla: 'Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials &amp; Interfaces, vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.' short: D.C. Moritz, I.A. Ruiz Alvarado, M.A. Zare Pour, A. Paszuk, T. Frieß, E. Runge, J.P. Hofmann, T. Hannappel, W.G. Schmidt, W. Jaegermann, ACS Applied Materials &amp; Interfaces 14 (2022) 47255–47261. date_created: 2023-01-20T10:02:58Z date_updated: 2023-04-20T14:30:51Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' doi: 10.1021/acsami.2c13352 intvolume: ' 14' issue: '41' keyword: - General Materials Science language: - iso: eng page: 47255-47261 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: ACS Applied Materials & Interfaces publication_identifier: issn: - 1944-8244 - 1944-8252 publication_status: published publisher: American Chemical Society (ACS) status: public title: 'P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water' type: journal_article user_id: '16199' volume: 14 year: '2022' ... --- _id: '37714' author: - first_name: Marsel full_name: Karmo, Marsel last_name: Karmo - first_name: Isaac Azahel full_name: Ruiz Alvarado, Isaac Azahel id: '79462' last_name: Ruiz Alvarado orcid: 0000-0002-4710-1170 - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Erich full_name: Runge, Erich last_name: Runge citation: ama: Karmo M, Ruiz Alvarado IA, Schmidt WG, Runge E. Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen. ACS Omega. 2022;7(6):5064-5068. doi:10.1021/acsomega.1c06019 apa: Karmo, M., Ruiz Alvarado, I. A., Schmidt, W. G., & Runge, E. (2022). Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen. ACS Omega, 7(6), 5064–5068. https://doi.org/10.1021/acsomega.1c06019 bibtex: '@article{Karmo_Ruiz Alvarado_Schmidt_Runge_2022, title={Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen}, volume={7}, DOI={10.1021/acsomega.1c06019}, number={6}, journal={ACS Omega}, publisher={American Chemical Society (ACS)}, author={Karmo, Marsel and Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero and Runge, Erich}, year={2022}, pages={5064–5068} }' chicago: 'Karmo, Marsel, Isaac Azahel Ruiz Alvarado, Wolf Gero Schmidt, and Erich Runge. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.” ACS Omega 7, no. 6 (2022): 5064–68. https://doi.org/10.1021/acsomega.1c06019.' ieee: 'M. Karmo, I. A. Ruiz Alvarado, W. G. Schmidt, and E. Runge, “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen,” ACS Omega, vol. 7, no. 6, pp. 5064–5068, 2022, doi: 10.1021/acsomega.1c06019.' mla: Karmo, Marsel, et al. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.” ACS Omega, vol. 7, no. 6, American Chemical Society (ACS), 2022, pp. 5064–68, doi:10.1021/acsomega.1c06019. short: M. Karmo, I.A. Ruiz Alvarado, W.G. Schmidt, E. Runge, ACS Omega 7 (2022) 5064–5068. date_created: 2023-01-20T11:25:13Z date_updated: 2023-04-20T14:31:21Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' doi: 10.1021/acsomega.1c06019 intvolume: ' 7' issue: '6' keyword: - General Chemical Engineering - General Chemistry language: - iso: eng page: 5064-5068 publication: ACS Omega publication_identifier: issn: - 2470-1343 - 2470-1343 publication_status: published publisher: American Chemical Society (ACS) status: public title: Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen type: journal_article user_id: '16199' volume: 7 year: '2022' ... --- _id: '37713' author: - first_name: Fadis F. full_name: Murzakhanov, Fadis F. last_name: Murzakhanov - first_name: Georgy Vladimirovich full_name: Mamin, Georgy Vladimirovich last_name: Mamin - first_name: Sergei Borisovich full_name: Orlinskii, Sergei Borisovich last_name: Orlinskii - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Igor full_name: Aharonovich, Igor last_name: Aharonovich - first_name: Andreas full_name: Gottscholl, Andreas last_name: Gottscholl - first_name: Andreas full_name: Sperlich, Andreas last_name: Sperlich - first_name: Vladimir full_name: Dyakonov, Vladimir last_name: Dyakonov - first_name: Victor A. full_name: Soltamov, Victor A. last_name: Soltamov citation: 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 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} }' 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.' 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. date_created: 2023-01-20T11:21:22Z date_updated: 2023-04-20T15:58:07Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '790' doi: 10.1021/acs.nanolett.1c04610 intvolume: ' 22' issue: '7' keyword: - Mechanical Engineering - Condensed Matter Physics - General Materials Science - General Chemistry - Bioengineering language: - iso: eng page: 2718-2724 project: - _id: '53' name: 'TRR 142: TRR 142' - _id: '54' name: 'TRR 142 - A: TRR 142 - Project Area A' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '166' name: 'TRR 142 - A11: TRR 142 - Subproject A11' - _id: '168' name: 'TRR 142 - B07: TRR 142 - Subproject B07' - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Nano Letters publication_identifier: issn: - 1530-6984 - 1530-6992 publication_status: published publisher: American Chemical Society (ACS) status: public title: Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB Spin States in hBN type: journal_article user_id: '16199' volume: 22 year: '2022' ... --- _id: '33965' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Tim full_name: Bartley, Tim id: '49683' last_name: Bartley - first_name: Hans-Georg full_name: Steinrück, Hans-Georg id: '84268' last_name: Steinrück orcid: 0000-0001-6373-0877 - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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 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 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} }' 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.' 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. short: A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401. date_created: 2022-10-31T15:00:19Z date_updated: 2023-04-21T11:30:08Z ddc: - '530' department: - _id: '15' - _id: '295' - _id: '230' - _id: '2' - _id: '165' - _id: '633' - _id: '429' - _id: '35' - _id: '790' doi: 10.1103/PhysRevMaterials.6.105401 file: - access_level: closed content_type: application/pdf creator: adrianab date_created: 2022-10-31T15:05:24Z date_updated: 2022-10-31T15:05:24Z file_id: '33966' file_name: PhysRevMaterials.6.105401.pdf file_size: 3945388 relation: main_file success: 1 file_date_updated: 2022-10-31T15:05:24Z has_accepted_license: '1' intvolume: ' 6' language: - iso: eng main_file_link: - open_access: '1' url: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.105401 oa: '1' page: '105401' 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' - _id: '54' name: 'TRR 142 - A: TRR 142 - Project Area A' - _id: '166' name: 'TRR 142 - A11: TRR 142 - Subproject A11' - _id: '168' name: 'TRR 142 - B07: TRR 142 - Subproject B07' publication: Phys. Rev. Materials publication_status: published publisher: American Physical Society status: public title: Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory type: journal_article user_id: '171' volume: 6 year: '2022' ... --- _id: '31254' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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' 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' 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} }' 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.' 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.' short: A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118. date_created: 2022-05-16T14:41:02Z date_updated: 2023-04-21T11:29:05Z department: - _id: '15' - _id: '295' - _id: '170' - _id: '230' - _id: '429' - _id: '35' - _id: '790' doi: 10.1103/PhysRevB.105.205118 intvolume: ' 105' language: - iso: eng page: '205118' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: TRR 142' - _id: '54' name: 'TRR 142 - A: TRR 142 - Project Area A' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '166' name: 'TRR 142 - A11: TRR 142 - Subproject A11' - _id: '168' name: 'TRR 142 - B07: TRR 142 - Subproject B07' publication: Phys. Rev. B publisher: American Physical Society status: public title: 'Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT' type: journal_article user_id: '171' volume: 105 year: '2022' ... --- _id: '44088' 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.' article_number: '1586' article_type: original author: - first_name: Falko full_name: Schmidt, Falko id: '35251' last_name: Schmidt orcid: 0000-0002-5071-5528 - first_name: Agnieszka L. full_name: Kozub, Agnieszka L. id: '77566' last_name: Kozub orcid: 0000-0001-6584-0201 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X citation: 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 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} }' 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. 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.' 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. short: F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022). date_created: 2023-04-20T13:52:44Z date_updated: 2024-03-22T08:47:08Z ddc: - '530' department: - _id: '15' - _id: '296' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '429' doi: 10.3390/cryst12111586 external_id: isi: - '000895837200001' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2023-06-11T23:59:27Z date_updated: 2023-06-12T00:22:51Z description: Creative Commons Attribution 4.0 International Public License (CC BY 4.0) file_id: '45570' file_name: crystals-12-01586-v2.pdf file_size: 1762554 relation: main_file title: A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate file_date_updated: 2023-06-12T00:22:51Z has_accepted_license: '1' intvolume: ' 12' isi: '1' issue: '11' language: - iso: eng oa: '1' project: - _id: '53' grant_number: '231447078' name: 'TRR 142: TRR 142' - _id: '54' name: 'TRR 142 - A: TRR 142 - Project Area A' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '69' grant_number: '231447078' name: 'TRR 142 - B04: TRR 142 - Subproject B04' - _id: '168' grant_number: '231447078' name: 'TRR 142 - B07: TRR 142 - Subproject B07' - _id: '166' name: 'TRR 142 - A11: TRR 142 - Subproject A11' - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Crystals publication_identifier: eissn: - 2073-4352 publication_status: published publisher: MDPI AG quality_controlled: '1' status: public title: A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate type: journal_article user_id: '458' volume: 12 year: '2022' ... --- _id: '29747' author: - first_name: Hans full_name: Jurgen von Bardeleben, Hans last_name: Jurgen von Bardeleben - first_name: Jean-Louis full_name: Cantin, Jean-Louis last_name: Cantin - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov citation: 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 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 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} }' 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.' 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.' 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. short: H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125. date_created: 2022-02-03T15:33:41Z date_updated: 2023-04-20T16:03:25Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '790' doi: 10.1021/acs.nanolett.1c02564 intvolume: ' 21' issue: '19' keyword: - Mechanical Engineering - Condensed Matter Physics - General Materials Science - General Chemistry - Bioengineering language: - iso: eng page: 8119-8125 project: - _id: '53' name: 'TRR 142: TRR 142' - _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' publication: Nano Letters publication_identifier: issn: - 1530-6984 - 1530-6992 publication_status: published publisher: American Chemical Society (ACS) status: public title: Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC type: journal_article user_id: '16199' volume: 21 year: '2021' ... --- _id: '40250' author: - first_name: Mitisha full_name: Jain, Mitisha last_name: Jain - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak citation: 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 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 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} }' 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.' 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.' 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. short: M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420. date_created: 2023-01-26T09:50:26Z date_updated: 2023-04-20T16:03:06Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' doi: 10.1002/jcc.26801 intvolume: ' 43' issue: '6' keyword: - Computational Mathematics - General Chemistry language: - iso: eng page: 413-420 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 - 1096-987X publication_status: published publisher: Wiley status: public title: Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111) type: journal_article user_id: '16199' volume: 43 year: '2021' ... --- _id: '21946' 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. article_type: original author: - first_name: Falko full_name: Schmidt, Falko id: '35251' last_name: Schmidt orcid: 0000-0002-5071-5528 - 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 full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X 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' 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} }' 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.' 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.' 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.' short: F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542. date_created: 2021-05-03T09:36:13Z date_updated: 2023-04-21T11:20:15Z ddc: - '530' department: - _id: '296' - _id: '230' - _id: '429' - _id: '295' - _id: '15' - _id: '170' - _id: '35' - _id: '790' doi: 10.3390/cryst11050542 external_id: isi: - '000653822700001' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2021-05-13T16:47:11Z date_updated: 2021-05-13T16:51:41Z description: Creative Commons Attribution 4.0 International Public License (CC BY 4.0) file_id: '22163' file_name: crystals-11-00542.pdf file_size: 3042827 relation: main_file title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response' file_date_updated: 2021-05-13T16:51:41Z funded_apc: '1' has_accepted_license: '1' intvolume: ' 11' isi: '1' language: - iso: eng oa: '1' page: '542' project: - _id: '53' name: TRR 142 - _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' publication: Crystals publication_identifier: eissn: - 2073-4352 publication_status: published publisher: MDPI quality_controlled: '1' status: public title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response' type: journal_article user_id: '171' volume: 11 year: '2021' ... --- _id: '22010' author: - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: Conor full_name: Hogan, Conor last_name: Hogan - first_name: Susi full_name: Lindner, Susi last_name: Lindner - first_name: Stephan full_name: Appelfeller, Stephan last_name: Appelfeller - first_name: Holger full_name: Eisele, Holger last_name: Eisele - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Mario full_name: Dähne, Mario last_name: Dähne - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Martin full_name: Franz, Martin last_name: Franz citation: 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 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 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} }' 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.' 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. 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. date_created: 2021-05-06T12:53:14Z date_updated: 2023-04-21T11:17:27Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '790' doi: 10.1103/physrevb.103.035303 intvolume: ' 103' language: - iso: eng page: '035303' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy type: journal_article user_id: '171' volume: 103 year: '2021' ...