[{"date_created":"2023-04-16T18:14:24Z","status":"public","volume":" 29","keyword":["General Chemistry","Catalysis","Organic Chemistry"],"publication":"Chemistry – A European Journal","author":[{"first_name":"Armin","full_name":"Meier, Armin","last_name":"Meier"},{"full_name":"Badalov, Sabuhi","orcid":"0000-0002-8481-4161","first_name":"Sabuhi","id":"78800","last_name":"Badalov"},{"first_name":"Timur","full_name":"Biktagirov, Timur","last_name":"Biktagirov","id":"65612"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468"},{"first_name":"René","full_name":"Wilhelm, René","last_name":"Wilhelm"}],"publisher":"Wiley","user_id":"78800","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","extern":"1","page":" e202203541","type":"journal_article","citation":{"short":"A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry – A European Journal 29 (2023) e202203541.","ieee":"A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,” Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, 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","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","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.","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.","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} }"},"year":"2023","main_file_link":[{"url":"https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202203541","open_access":"1"}],"issue":"22","_id":"43827","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_status":"published","publication_identifier":{"issn":["0947-6539","1521-3765"]},"department":[{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"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"}]},"title":"Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation","language":[{"iso":"eng"}],"oa":"1","doi":"10.1002/chem.202203541","date_updated":"2023-06-26T02:29:15Z"},{"language":[{"iso":"eng"}],"date_updated":"2023-06-26T09:34:06Z","doi":"10.1088/2053-1591/ace0fa","oa":"1","publication_status":"accepted","title":"Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT","related_material":{"link":[{"relation":"confirmation","url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa"}]},"main_file_link":[{"url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdf","open_access":"1"}],"type":"journal_article","citation":{"short":"S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt, Materials Research Express (n.d.).","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.","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.","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} }","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."},"year":"2023","_id":"45764","author":[{"orcid":"0000-0002-8481-4161","full_name":"Badalov, Sabuhi","first_name":"Sabuhi","id":"78800","last_name":"Badalov"},{"orcid":"0000-0002-2134-3075","full_name":"Bocchini, Adriana","first_name":"Adriana","id":"58349","last_name":"Bocchini"},{"last_name":"Wilhelm","full_name":"Wilhelm, Rene","first_name":"Rene"},{"last_name":"Kozub","first_name":"A. L.","full_name":"Kozub, A. L."},{"last_name":"Gerstmann","id":"171","first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X"},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publisher":"IOP Publishing","publication":"Materials Research Express","status":"public","date_created":"2023-06-26T02:18:11Z","extern":"1","article_type":"original","abstract":[{"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.","lang":"eng"}],"user_id":"78800"},{"language":[{"iso":"eng"}],"oa":"1","doi":"10.3390/cryst13101423","date_updated":"2023-10-11T09:15:58Z","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"},{"name":"PhoQC: PhoQC: Photonisches Quantencomputing","grant_number":"PROFILNRW-2020-067","_id":"266"}],"publication_identifier":{"issn":["2073-4352"]},"publication_status":"published","department":[{"_id":"169"}],"title":"Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family","year":"2023","type":"journal_article","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","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.","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} }","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).","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."},"main_file_link":[{"open_access":"1","url":"https://doi.org/10.3390/cryst13101423"}],"funded_apc":"1","issue":"10","article_number":"1423","_id":"47997","intvolume":" 13","status":"public","date_created":"2023-10-11T09:10:53Z","volume":13,"publisher":"MDPI AG","quality_controlled":"1","author":[{"last_name":"Neufeld","first_name":"Sergej","full_name":"Neufeld, Sergej"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","id":"171","last_name":"Gerstmann"},{"last_name":"Padberg","id":"40300","first_name":"Laura","full_name":"Padberg, Laura"},{"id":"13244","last_name":"Eigner","full_name":"Eigner, Christof","orcid":"https://orcid.org/0000-0002-5693-3083","first_name":"Christof"},{"id":"53","last_name":"Berth","full_name":"Berth, Gerhard","first_name":"Gerhard"},{"last_name":"Silberhorn","id":"26263","first_name":"Christine","full_name":"Silberhorn, Christine"},{"last_name":"Eng","first_name":"Lukas M.","full_name":"Eng, Lukas M."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"first_name":"Michael","orcid":"0000-0003-4682-4577","full_name":"Rüsing, Michael","last_name":"Rüsing","id":"22501"}],"keyword":["Inorganic Chemistry","Condensed Matter Physics","General Materials Science","General Chemical Engineering"],"publication":"Crystals","user_id":"22501","abstract":[{"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.","lang":"eng"}]},{"year":"2023","type":"journal_article","citation":{"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.","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.","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","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.","short":"I.A. Ruiz Alvarado, M.A. Zare Pour, T. Hannappel, W.G. Schmidt, Physical Review B 108 (2023)."},"intvolume":" 108","_id":"49634","article_number":"045410","issue":"4","publication":"Physical Review B","publisher":"American Physical Society (APS)","author":[{"first_name":"Isaac Azahel","full_name":"Ruiz Alvarado, Isaac Azahel","orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado","id":"79462"},{"full_name":"Zare Pour, Mohammad Amin","first_name":"Mohammad Amin","last_name":"Zare Pour"},{"first_name":"Thomas","full_name":"Hannappel, Thomas","last_name":"Hannappel"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"volume":108,"date_created":"2023-12-14T12:10:58Z","status":"public","user_id":"79462","language":[{"iso":"eng"}],"date_updated":"2023-12-14T12:24:25Z","doi":"10.1103/physrevb.108.045410","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}],"publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"Structural fingerprints in the reflectance anisotropy of AlInP(001)"},{"date_updated":"2023-04-20T15:58:51Z","doi":"10.3390/books978-3-0365-3339-1","language":[{"iso":"eng"}],"place":"Basel","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"project":[{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"},{"name":"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"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"editor":[{"last_name":"Corradi","first_name":"Gábor","full_name":"Corradi, Gábor"},{"first_name":"László","full_name":"Kovács, László","last_name":"Kovács"}],"publication_status":"published","publication_identifier":{"eisbn":["978-3-0365-3339-1"],"isbn":["978-3-0365-3340-7"]},"_id":"30288","citation":{"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.","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","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.","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."},"year":"2022","type":"book_chapter","page":"231-248","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"}],"user_id":"16199","ddc":["530"],"quality_controlled":"1","author":[{"id":"35251","last_name":"Schmidt","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","first_name":"Falko"},{"orcid":"https://orcid.org/0000-0001-6584-0201","full_name":"Kozub, Agnieszka L.","first_name":"Agnieszka L.","id":"77566","last_name":"Kozub"},{"orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","first_name":"Uwe","id":"171","last_name":"Gerstmann"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468"},{"id":"458","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno"}],"publisher":"MDPI","publication":"New Trends in Lithium Niobate: From Bulk to Nanocrystals","status":"public","date_created":"2022-03-13T15:28:47Z"},{"language":[{"iso":"eng"}],"date_updated":"2023-04-21T11:06:37Z","doi":"10.1007/s00339-022-05577-y","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"publication_identifier":{"issn":["0947-8396","1432-0630"]},"publication_status":"published","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"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"}],"title":"Bound polaron formation in lithium niobate from ab initio molecular dynamics","year":"2022","citation":{"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.","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} }","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.","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","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."},"type":"journal_article","page":"480","intvolume":" 128","_id":"37711","author":[{"id":"52309","last_name":"Krenz","full_name":"Krenz, Marvin","first_name":"Marvin"},{"id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"publisher":"Springer Science and Business Media LLC","publication":"Applied Physics A","keyword":["General Materials Science","General Chemistry"],"volume":128,"status":"public","date_created":"2023-01-20T11:18:44Z","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."}],"user_id":"171"},{"language":[{"iso":"eng"}],"date_updated":"2023-04-21T11:07:11Z","doi":"10.3390/cryst12101359","oa":"1","department":[{"_id":"15"},{"_id":"288"},{"_id":"623"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"publication_identifier":{"issn":["2073-4352"]},"project":[{"_id":"53","name":"TRR 142: TRR 142"},{"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"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"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"}],"type":"journal_article","citation":{"short":"L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.","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.","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.","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","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} }"},"year":"2022","page":"1359","_id":"33484","intvolume":" 12","author":[{"full_name":"Padberg, Laura","first_name":"Laura","id":"40300","last_name":"Padberg"},{"first_name":"Viktor","full_name":"Quiring, Viktor","last_name":"Quiring"},{"orcid":"0000-0002-2134-3075","full_name":"Bocchini, Adriana","first_name":"Adriana","id":"58349","last_name":"Bocchini"},{"first_name":"Matteo","orcid":"0000-0001-5718-358X","full_name":"Santandrea, Matteo","last_name":"Santandrea","id":"55095"},{"id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"},{"id":"26263","last_name":"Silberhorn","full_name":"Silberhorn, Christine","first_name":"Christine"},{"first_name":"Christof","orcid":"https://orcid.org/0000-0002-5693-3083","full_name":"Eigner, Christof","last_name":"Eigner","id":"13244"}],"publication":"Crystals","volume":12,"status":"public","date_created":"2022-09-26T13:12:48Z","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."}],"user_id":"171"},{"article_type":"original","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."}],"ddc":["530"],"user_id":"16199","quality_controlled":"1","publisher":"IOP Publishing","author":[{"first_name":"Sergej","full_name":"Neufeld, Sergej","last_name":"Neufeld","id":"23261"},{"last_name":"Schindlmayr","id":"458","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"file_date_updated":"2021-11-22T17:57:00Z","publication":"Journal of Physics: Materials","file":[{"date_created":"2021-11-22T17:57:00Z","file_name":"Neufeld_2022_J._Phys._Mater._5_015002.pdf","access_level":"open_access","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","file_size":2687065,"creator":"schindlm","file_id":"27705","relation":"main_file","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","content_type":"application/pdf","date_updated":"2021-11-22T17:57:00Z"}],"volume":5,"has_accepted_license":"1","status":"public","date_created":"2021-10-20T13:00:04Z","intvolume":" 5","_id":"26627","article_number":"015002","issue":"1","funded_apc":"1","year":"2022","type":"journal_article","citation":{"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.","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","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","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} }","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).","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."},"external_id":{"isi":["000721060500001"]},"title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"isi":"1","publication_status":"published","publication_identifier":{"eissn":["2515-7639"]},"project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"}],"date_updated":"2023-04-20T14:01:16Z","doi":"10.1088/2515-7639/ac3384","oa":"1","language":[{"iso":"eng"}]},{"user_id":"16199","publisher":"Wiley","author":[{"last_name":"Glahn","full_name":"Glahn, Luis Joel","first_name":"Luis Joel"},{"id":"79462","last_name":"Ruiz Alvarado","full_name":"Ruiz Alvarado, Isaac Azahel","orcid":"0000-0002-4710-1170","first_name":"Isaac Azahel"},{"first_name":"Sergej","full_name":"Neufeld, Sergej","last_name":"Neufeld"},{"full_name":"Zare Pour, Mohammad Amin","first_name":"Mohammad Amin","last_name":"Zare Pour"},{"first_name":"Agnieszka","full_name":"Paszuk, Agnieszka","last_name":"Paszuk"},{"last_name":"Ostheimer","first_name":"David","full_name":"Ostheimer, David"},{"full_name":"Shekarabi, Sahar","first_name":"Sahar","last_name":"Shekarabi"},{"full_name":"Romanyuk, Oleksandr","first_name":"Oleksandr","last_name":"Romanyuk"},{"full_name":"Moritz, Dominik Christian","first_name":"Dominik Christian","last_name":"Moritz"},{"last_name":"Hofmann","full_name":"Hofmann, Jan Philipp","first_name":"Jan Philipp"},{"last_name":"Jaegermann","full_name":"Jaegermann, Wolfram","first_name":"Wolfram"},{"first_name":"Thomas","full_name":"Hannappel, Thomas","last_name":"Hannappel"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"keyword":["Condensed Matter Physics","Electronic","Optical and Magnetic Materials"],"publication":"physica status solidi (b)","status":"public","date_created":"2023-01-20T09:19:43Z","volume":259,"intvolume":" 259","_id":"37656","issue":"11","article_number":"2200308","type":"journal_article","citation":{"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.","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).","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} }","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.","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","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."},"year":"2022","title":"Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_status":"published","publication_identifier":{"issn":["0370-1972","1521-3951"]},"date_updated":"2023-04-20T13:59:01Z","doi":"10.1002/pssb.202200308","language":[{"iso":"eng"}]},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"publication_status":"published","publication_identifier":{"issn":["2470-1343","2470-1343"]},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"Water/InP(001) from Density Functional Theory","language":[{"iso":"eng"}],"date_updated":"2023-04-20T13:59:34Z","doi":"10.1021/acsomega.2c00948","author":[{"id":"79462","last_name":"Ruiz Alvarado","full_name":"Ruiz Alvarado, Isaac Azahel","orcid":"0000-0002-4710-1170","first_name":"Isaac Azahel"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"publisher":"American Chemical Society (ACS)","publication":"ACS Omega","keyword":["General Chemical Engineering","General Chemistry"],"volume":7,"status":"public","date_created":"2023-01-20T11:16:22Z","user_id":"16199","year":"2022","type":"journal_article","citation":{"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.","short":"I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.","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} }","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.","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","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","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."},"page":"19355-19364","intvolume":" 7","_id":"37710","issue":"23"},{"publication_status":"published","publication_identifier":{"issn":["1944-8244","1944-8252"]},"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"}],"title":"P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water","language":[{"iso":"eng"}],"doi":"10.1021/acsami.2c13352","date_updated":"2023-04-20T14:30:51Z","volume":14,"status":"public","date_created":"2023-01-20T10:02:58Z","publisher":"American Chemical Society (ACS)","author":[{"last_name":"Moritz","full_name":"Moritz, Dominik Christian","first_name":"Dominik Christian"},{"full_name":"Ruiz Alvarado, Isaac Azahel","orcid":"0000-0002-4710-1170","first_name":"Isaac Azahel","id":"79462","last_name":"Ruiz Alvarado"},{"full_name":"Zare Pour, Mohammad Amin","first_name":"Mohammad Amin","last_name":"Zare Pour"},{"last_name":"Paszuk","first_name":"Agnieszka","full_name":"Paszuk, Agnieszka"},{"last_name":"Frieß","first_name":"Tilo","full_name":"Frieß, Tilo"},{"first_name":"Erich","full_name":"Runge, Erich","last_name":"Runge"},{"last_name":"Hofmann","first_name":"Jan P.","full_name":"Hofmann, Jan P."},{"first_name":"Thomas","full_name":"Hannappel, Thomas","last_name":"Hannappel"},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Jaegermann","full_name":"Jaegermann, Wolfram","first_name":"Wolfram"}],"publication":"ACS Applied Materials & Interfaces","keyword":["General Materials Science"],"user_id":"16199","type":"journal_article","citation":{"mla":"Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces, vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi: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 & 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} }","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 & Interfaces, 14(41), 47255–47261. https://doi.org/10.1021/acsami.2c13352","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 & Interfaces. 2022;14(41):47255-47261. doi:10.1021/acsami.2c13352","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 & 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 & Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, 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 & Interfaces 14 (2022) 47255–47261."},"year":"2022","page":"47255-47261","issue":"41","_id":"37681","intvolume":" 14"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"publication_identifier":{"issn":["2470-1343","2470-1343"]},"publication_status":"published","title":"Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen","language":[{"iso":"eng"}],"date_updated":"2023-04-20T14:31:21Z","doi":"10.1021/acsomega.1c06019","publisher":"American Chemical Society (ACS)","author":[{"last_name":"Karmo","first_name":"Marsel","full_name":"Karmo, Marsel"},{"id":"79462","last_name":"Ruiz Alvarado","orcid":"0000-0002-4710-1170","full_name":"Ruiz Alvarado, Isaac Azahel","first_name":"Isaac Azahel"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468"},{"last_name":"Runge","first_name":"Erich","full_name":"Runge, Erich"}],"keyword":["General Chemical Engineering","General Chemistry"],"publication":"ACS Omega","volume":7,"status":"public","date_created":"2023-01-20T11:25:13Z","user_id":"16199","citation":{"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.","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","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.","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} }","short":"M. Karmo, I.A. Ruiz Alvarado, W.G. Schmidt, E. Runge, ACS Omega 7 (2022) 5064–5068.","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."},"year":"2022","type":"journal_article","page":"5064-5068","_id":"37714","intvolume":" 7","issue":"6"},{"volume":22,"status":"public","date_created":"2023-01-20T11:21:22Z","author":[{"first_name":"Fadis F.","full_name":"Murzakhanov, Fadis F.","last_name":"Murzakhanov"},{"last_name":"Mamin","first_name":"Georgy Vladimirovich","full_name":"Mamin, Georgy Vladimirovich"},{"first_name":"Sergei Borisovich","full_name":"Orlinskii, Sergei Borisovich","last_name":"Orlinskii"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468"},{"id":"65612","last_name":"Biktagirov","full_name":"Biktagirov, Timur","first_name":"Timur"},{"first_name":"Igor","full_name":"Aharonovich, Igor","last_name":"Aharonovich"},{"last_name":"Gottscholl","first_name":"Andreas","full_name":"Gottscholl, Andreas"},{"first_name":"Andreas","full_name":"Sperlich, Andreas","last_name":"Sperlich"},{"last_name":"Dyakonov","first_name":"Vladimir","full_name":"Dyakonov, Vladimir"},{"last_name":"Soltamov","full_name":"Soltamov, Victor A.","first_name":"Victor A."}],"publisher":"American Chemical Society (ACS)","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"publication":"Nano Letters","user_id":"16199","type":"journal_article","citation":{"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.","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.","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","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.","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."},"year":"2022","page":"2718-2724","issue":"7","intvolume":" 22","_id":"37713","publication_status":"published","publication_identifier":{"issn":["1530-6984","1530-6992"]},"project":[{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"title":"Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN","language":[{"iso":"eng"}],"doi":"10.1021/acs.nanolett.1c04610","date_updated":"2023-04-20T15:58:07Z"},{"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"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}],"publication_status":"published","department":[{"_id":"15"},{"_id":"295"},{"_id":"230"},{"_id":"2"},{"_id":"165"},{"_id":"633"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"title":"Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory","language":[{"iso":"eng"}],"oa":"1","doi":"10.1103/PhysRevMaterials.6.105401","date_updated":"2023-04-21T11:30:08Z","date_created":"2022-10-31T15:00:19Z","has_accepted_license":"1","status":"public","volume":6,"file":[{"file_name":"PhysRevMaterials.6.105401.pdf","date_created":"2022-10-31T15:05:24Z","access_level":"closed","creator":"adrianab","file_id":"33966","file_size":3945388,"relation":"main_file","success":1,"date_updated":"2022-10-31T15:05:24Z","content_type":"application/pdf"}],"publication":"Phys. Rev. Materials","file_date_updated":"2022-10-31T15:05:24Z","author":[{"last_name":"Bocchini","id":"58349","first_name":"Adriana","full_name":"Bocchini, Adriana","orcid":"0000-0002-2134-3075"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","id":"171","last_name":"Gerstmann"},{"id":"49683","last_name":"Bartley","full_name":"Bartley, Tim","first_name":"Tim"},{"id":"84268","last_name":"Steinrück","full_name":"Steinrück, Hans-Georg","orcid":"0000-0001-6373-0877","first_name":"Hans-Georg"},{"last_name":"Henkel","full_name":"Henkel, Gerald","first_name":"Gerald"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publisher":"American Physical Society","user_id":"171","ddc":["530"],"page":"105401","type":"journal_article","year":"2022","citation":{"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.","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","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","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} }","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.","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."},"main_file_link":[{"url":"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.105401","open_access":"1"}],"intvolume":" 6","_id":"33965"},{"publication":"Phys. Rev. B","department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"publisher":"American Physical Society","author":[{"last_name":"Bocchini","id":"58349","first_name":"Adriana","orcid":"0000-0002-2134-3075","full_name":"Bocchini, Adriana"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","id":"171","last_name":"Gerstmann"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"volume":105,"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}],"date_created":"2022-05-16T14:41:02Z","status":"public","title":"Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT","user_id":"171","page":"205118","year":"2022","type":"journal_article","citation":{"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.","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.","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.","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"},"language":[{"iso":"eng"}],"date_updated":"2023-04-21T11:29:05Z","_id":"31254","intvolume":" 105","doi":"10.1103/PhysRevB.105.205118"},{"oa":"1","doi":"10.3390/cryst12111586","date_updated":"2024-03-22T08:47:08Z","language":[{"iso":"eng"}],"title":"A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate","external_id":{"isi":["000895837200001"]},"project":[{"_id":"53","name":"TRR 142: TRR 142","grant_number":"231447078"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"grant_number":"231447078","name":"TRR 142 - B04: TRR 142 - Subproject B04","_id":"69"},{"grant_number":"231447078","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"}],"publication_identifier":{"eissn":["2073-4352"]},"publication_status":"published","isi":"1","department":[{"_id":"15"},{"_id":"296"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"}],"issue":"11","article_number":"1586","intvolume":" 12","_id":"44088","year":"2022","type":"journal_article","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.","short":"F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).","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} }","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","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","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."},"user_id":"458","ddc":["530"],"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_type":"original","date_created":"2023-04-20T13:52:44Z","status":"public","has_accepted_license":"1","volume":12,"file":[{"access_level":"open_access","date_created":"2023-06-11T23:59:27Z","file_name":"crystals-12-01586-v2.pdf","relation":"main_file","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","content_type":"application/pdf","date_updated":"2023-06-12T00:22:51Z","file_id":"45570","creator":"schindlm","title":"A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate","file_size":1762554}],"publication":"Crystals","file_date_updated":"2023-06-12T00:22:51Z","publisher":"MDPI AG","author":[{"last_name":"Schmidt","id":"35251","first_name":"Falko","full_name":"Schmidt, Falko","orcid":"0000-0002-5071-5528"},{"last_name":"Kozub","id":"77566","first_name":"Agnieszka L.","orcid":"0000-0001-6584-0201","full_name":"Kozub, Agnieszka L."},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","id":"171"},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno","id":"458","last_name":"Schindlmayr"}],"quality_controlled":"1"},{"page":"8119-8125","year":"2021","type":"journal_article","citation":{"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.","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} }","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.","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"},"issue":"19","intvolume":" 21","_id":"29747","volume":21,"date_created":"2022-02-03T15:33:41Z","status":"public","publication":"Nano Letters","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"publisher":"American Chemical Society (ACS)","author":[{"last_name":"Jurgen von Bardeleben","full_name":"Jurgen von Bardeleben, Hans","first_name":"Hans"},{"last_name":"Cantin","first_name":"Jean-Louis","full_name":"Cantin, Jean-Louis"},{"last_name":"Gerstmann","id":"171","first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"id":"65612","last_name":"Biktagirov","full_name":"Biktagirov, Timur","first_name":"Timur"}],"user_id":"16199","language":[{"iso":"eng"}],"doi":"10.1021/acs.nanolett.1c02564","date_updated":"2023-04-20T16:03:25Z","publication_identifier":{"issn":["1530-6984","1530-6992"]},"publication_status":"published","project":[{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"title":"Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC"},{"user_id":"16199","author":[{"last_name":"Jain","first_name":"Mitisha","full_name":"Jain, Mitisha"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468"},{"last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem"}],"publisher":"Wiley","publication":"Journal of Computational Chemistry","keyword":["Computational Mathematics","General Chemistry"],"volume":43,"status":"public","date_created":"2023-01-26T09:50:26Z","intvolume":" 43","_id":"40250","issue":"6","citation":{"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.","short":"M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.","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} }","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","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."},"year":"2021","type":"journal_article","page":"413-420","title":"Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"publication_status":"published","publication_identifier":{"issn":["0192-8651","1096-987X"]},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_updated":"2023-04-20T16:03:06Z","doi":"10.1002/jcc.26801","language":[{"iso":"eng"}]},{"language":[{"iso":"eng"}],"doi":"10.3390/cryst11050542","oa":"1","date_updated":"2023-04-21T11:20:15Z","publication_status":"published","publication_identifier":{"eissn":["2073-4352"]},"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"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"isi":"1","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","external_id":{"isi":["000653822700001"]},"page":"542","type":"journal_article","year":"2021","citation":{"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.","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.","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","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.","short":"F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542."},"funded_apc":"1","_id":"21946","intvolume":" 11","volume":11,"date_created":"2021-05-03T09:36:13Z","has_accepted_license":"1","status":"public","publication":"Crystals","file_date_updated":"2021-05-13T16:51:41Z","publisher":"MDPI","quality_controlled":"1","author":[{"id":"35251","last_name":"Schmidt","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","first_name":"Falko"},{"last_name":"Kozub","id":"77566","first_name":"Agnieszka L.","full_name":"Kozub, Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201"},{"id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"id":"458","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno"}],"file":[{"file_size":3042827,"title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","access_level":"open_access","file_name":"crystals-11-00542.pdf","date_created":"2021-05-13T16:47:11Z","date_updated":"2021-05-13T16:51:41Z","content_type":"application/pdf","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","relation":"main_file","creator":"schindlm","file_id":"22163"}],"ddc":["530"],"user_id":"171","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"},{"user_id":"171","title":"Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy","status":"public","date_created":"2021-05-06T12:53:14Z","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_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"volume":103,"author":[{"first_name":"Hazem","full_name":"Aldahhak, Hazem","last_name":"Aldahhak"},{"last_name":"Hogan","full_name":"Hogan, Conor","first_name":"Conor"},{"full_name":"Lindner, Susi","first_name":"Susi","last_name":"Lindner"},{"full_name":"Appelfeller, Stephan","first_name":"Stephan","last_name":"Appelfeller"},{"last_name":"Eisele","full_name":"Eisele, Holger","first_name":"Holger"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"},{"full_name":"Dähne, Mario","first_name":"Mario","last_name":"Dähne"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","id":"171"},{"full_name":"Franz, Martin","first_name":"Martin","last_name":"Franz"}],"publication":"Physical Review B","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"doi":"10.1103/physrevb.103.035303","_id":"22010","date_updated":"2023-04-21T11:17:27Z","intvolume":" 103","language":[{"iso":"eng"}],"year":"2021","citation":{"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} }","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","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.","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."},"type":"journal_article","page":"035303"}]