[{"department":[{"_id":"15"},{"_id":"296"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"type":"journal_article","date_created":"2023-04-20T13:52:44Z","file":[{"relation":"main_file","date_updated":"2023-06-12T00:22:51Z","file_name":"crystals-12-01586-v2.pdf","access_level":"open_access","file_size":1762554,"title":"A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate","file_id":"45570","content_type":"application/pdf","creator":"schindlm","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2023-06-11T23:59:27Z"}],"abstract":[{"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.","lang":"eng"}],"issue":"11","publication":"Crystals","doi":"10.3390/cryst12111586","language":[{"iso":"eng"}],"article_number":"1586","article_type":"original","intvolume":"        12","publication_status":"published","date_updated":"2025-09-18T13:28:05Z","publication_identifier":{"eissn":["2073-4352"]},"author":[{"orcid":"0000-0002-5071-5528","last_name":"Schmidt","first_name":"Falko","full_name":"Schmidt, Falko","id":"35251"},{"id":"77566","full_name":"Kozub, Agnieszka L.","first_name":"Agnieszka L.","orcid":"0000-0001-6584-0201","last_name":"Kozub"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"}],"year":"2022","title":"A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate","oa":"1","external_id":{"isi":["000895837200001"]},"project":[{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B04: TRR 142 - Subproject B04","_id":"69"},{"_id":"168","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"}],"quality_controlled":"1","citation":{"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.” <i>Crystals</i> 12, no. 11 (2022). <a href=\"https://doi.org/10.3390/cryst12111586\">https://doi.org/10.3390/cryst12111586</a>.","short":"F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).","apa":"Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., &#38; Schindlmayr, A. (2022). A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. <i>Crystals</i>, <i>12</i>(11), Article 1586. <a href=\"https://doi.org/10.3390/cryst12111586\">https://doi.org/10.3390/cryst12111586</a>","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,” <i>Crystals</i>, vol. 12, no. 11, Art. no. 1586, 2022, doi: <a href=\"https://doi.org/10.3390/cryst12111586\">10.3390/cryst12111586</a>.","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. <i>Crystals</i>. 2022;12(11). doi:<a href=\"https://doi.org/10.3390/cryst12111586\">10.3390/cryst12111586</a>","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={<a href=\"https://doi.org/10.3390/cryst12111586\">10.3390/cryst12111586</a>}, 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} }","mla":"Schmidt, Falko, et al. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.” <i>Crystals</i>, vol. 12, no. 11, 1586, MDPI AG, 2022, doi:<a href=\"https://doi.org/10.3390/cryst12111586\">10.3390/cryst12111586</a>."},"isi":"1","file_date_updated":"2023-06-12T00:22:51Z","volume":12,"user_id":"16199","ddc":["530"],"_id":"44088","publisher":"MDPI AG","has_accepted_license":"1","status":"public"},{"status":"public","publisher":"American Chemical Society (ACS)","_id":"37713","page":"2718-2724","volume":22,"user_id":"16199","citation":{"bibtex":"@article{Murzakhanov_Mamin_Orlinskii_Gerstmann_Schmidt_Biktagirov_Aharonovich_Gottscholl_Sperlich_Dyakonov_et al._2022, title={Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN}, volume={22}, DOI={<a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">10.1021/acs.nanolett.1c04610</a>}, number={7}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Murzakhanov, Fadis F. and Mamin, Georgy Vladimirovich and Orlinskii, Sergei Borisovich and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur and Aharonovich, Igor and Gottscholl, Andreas and Sperlich, Andreas and Dyakonov, Vladimir and et al.}, year={2022}, pages={2718–2724} }","ama":"Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN. <i>Nano Letters</i>. 2022;22(7):2718-2724. doi:<a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">10.1021/acs.nanolett.1c04610</a>","mla":"Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in HBN.” <i>Nano Letters</i>, vol. 22, no. 7, American Chemical Society (ACS), 2022, pp. 2718–24, doi:<a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">10.1021/acs.nanolett.1c04610</a>.","chicago":"Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in HBN.” <i>Nano Letters</i> 22, no. 7 (2022): 2718–24. <a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">https://doi.org/10.1021/acs.nanolett.1c04610</a>.","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.","ieee":"F. F. Murzakhanov <i>et al.</i>, “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN,” <i>Nano Letters</i>, vol. 22, no. 7, pp. 2718–2724, 2022, doi: <a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">10.1021/acs.nanolett.1c04610</a>.","apa":"Murzakhanov, F. F., Mamin, G. V., Orlinskii, S. B., Gerstmann, U., Schmidt, W. G., Biktagirov, T., Aharonovich, I., Gottscholl, A., Sperlich, A., Dyakonov, V., &#38; Soltamov, V. A. (2022). Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN. <i>Nano Letters</i>, <i>22</i>(7), 2718–2724. <a href=\"https://doi.org/10.1021/acs.nanolett.1c04610\">https://doi.org/10.1021/acs.nanolett.1c04610</a>"},"project":[{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"publication_identifier":{"issn":["1530-6984","1530-6992"]},"author":[{"full_name":"Murzakhanov, Fadis F.","last_name":"Murzakhanov","first_name":"Fadis F."},{"last_name":"Mamin","first_name":"Georgy Vladimirovich","full_name":"Mamin, Georgy Vladimirovich"},{"full_name":"Orlinskii, Sergei Borisovich","last_name":"Orlinskii","first_name":"Sergei Borisovich"},{"id":"171","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"},{"full_name":"Aharonovich, Igor","last_name":"Aharonovich","first_name":"Igor"},{"last_name":"Gottscholl","first_name":"Andreas","full_name":"Gottscholl, Andreas"},{"last_name":"Sperlich","first_name":"Andreas","full_name":"Sperlich, Andreas"},{"first_name":"Vladimir","last_name":"Dyakonov","full_name":"Dyakonov, Vladimir"},{"last_name":"Soltamov","first_name":"Victor A.","full_name":"Soltamov, Victor A."}],"year":"2022","title":"Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN","intvolume":"        22","date_updated":"2025-12-05T13:57:24Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1021/acs.nanolett.1c04610","issue":"7","publication":"Nano Letters","date_created":"2023-01-20T11:21:22Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"type":"journal_article","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"]},{"citation":{"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.","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 <i>New Trends in Lithium Niobate: From Bulk to Nanocrystals</i>, edited by Gábor Corradi and László Kovács, 231–48. Basel: MDPI, 2022. <a href=\"https://doi.org/10.3390/books978-3-0365-3339-1\">https://doi.org/10.3390/books978-3-0365-3339-1</a>.","apa":"Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., &#38; Schindlmayr, A. (2022). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. In G. Corradi &#38; L. Kovács (Eds.), <i>New Trends in Lithium Niobate: From Bulk to Nanocrystals</i> (pp. 231–248). MDPI. <a href=\"https://doi.org/10.3390/books978-3-0365-3339-1\">https://doi.org/10.3390/books978-3-0365-3339-1</a>","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 <i>New Trends in Lithium Niobate: From Bulk to Nanocrystals</i>, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.","ama":"Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. In: Corradi G, Kovács L, eds. <i>New Trends in Lithium Niobate: From Bulk to Nanocrystals</i>. MDPI; 2022:231-248. doi:<a href=\"https://doi.org/10.3390/books978-3-0365-3339-1\">10.3390/books978-3-0365-3339-1</a>","bibtex":"@inbook{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, place={Basel}, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, DOI={<a href=\"https://doi.org/10.3390/books978-3-0365-3339-1\">10.3390/books978-3-0365-3339-1</a>}, 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.” <i>New Trends in Lithium Niobate: From Bulk to Nanocrystals</i>, edited by Gábor Corradi and László Kovács, MDPI, 2022, pp. 231–48, doi:<a href=\"https://doi.org/10.3390/books978-3-0365-3339-1\">10.3390/books978-3-0365-3339-1</a>."},"quality_controlled":"1","project":[{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"},{"name":"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"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"place":"Basel","status":"public","page":"231-248","_id":"30288","publisher":"MDPI","ddc":["530"],"user_id":"16199","editor":[{"full_name":"Corradi, Gábor","first_name":"Gábor","last_name":"Corradi"},{"first_name":"László","last_name":"Kovács","full_name":"Kovács, László"}],"publication":"New Trends in Lithium Niobate: From Bulk to Nanocrystals","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"}],"date_created":"2022-03-13T15:28:47Z","type":"book_chapter","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","year":"2022","author":[{"full_name":"Schmidt, Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","first_name":"Falko","id":"35251"},{"id":"77566","first_name":"Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","full_name":"Kozub, Agnieszka L."},{"last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","id":"468"},{"id":"458","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno"}],"publication_identifier":{"eisbn":["978-3-0365-3339-1"],"isbn":["978-3-0365-3340-7"]},"date_updated":"2025-12-05T14:00:04Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.3390/books978-3-0365-3339-1"},{"status":"public","_id":"29748","publisher":"American Chemical Society (ACS)","page":"20087-20093","volume":125,"user_id":"16199","citation":{"mla":"Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 36, American Chemical Society (ACS), 2021, pp. 20087–93, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>.","bibtex":"@article{Slawig_Gruschwitz_Gerstmann_Rauls_Tegenkamp_2021, title={Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>}, number={36}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}, year={2021}, pages={20087–20093} }","ama":"Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. <i>The Journal of Physical Chemistry C</i>. 2021;125(36):20087-20093. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>","ieee":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 36, pp. 20087–20093, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>.","apa":"Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., &#38; Tegenkamp, C. (2021). Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(36), 20087–20093. <a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">https://doi.org/10.1021/acs.jpcc.1c06320</a>","chicago":"Slawig, Diana, Markus Gruschwitz, Uwe Gerstmann, Eva Rauls, and Christoph Tegenkamp. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” <i>The Journal of Physical Chemistry C</i> 125, no. 36 (2021): 20087–93. <a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">https://doi.org/10.1021/acs.jpcc.1c06320</a>.","short":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093."},"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":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"author":[{"full_name":"Slawig, Diana","last_name":"Slawig","first_name":"Diana"},{"full_name":"Gruschwitz, Markus","first_name":"Markus","last_name":"Gruschwitz"},{"last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"first_name":"Christoph","last_name":"Tegenkamp","full_name":"Tegenkamp, Christoph"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"title":"Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene","year":"2021","intvolume":"       125","publication_status":"published","date_updated":"2023-04-20T16:04:22Z","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcc.1c06320","issue":"36","publication":"The Journal of Physical Chemistry C","date_created":"2022-02-03T15:37:32Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"type":"journal_article","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"]},{"doi":"10.3390/cryst11050542","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2023-04-21T11:20:15Z","article_type":"original","intvolume":"        11","year":"2021","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","publication_identifier":{"eissn":["2073-4352"]},"author":[{"id":"35251","orcid":"0000-0002-5071-5528","first_name":"Falko","last_name":"Schmidt","full_name":"Schmidt, Falko"},{"id":"77566","last_name":"Kozub","orcid":"https://orcid.org/0000-0001-6584-0201","first_name":"Agnieszka L.","full_name":"Kozub, Agnieszka L."},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","id":"171"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"}],"type":"journal_article","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"file":[{"file_name":"crystals-11-00542.pdf","file_size":3042827,"access_level":"open_access","relation":"main_file","date_updated":"2021-05-13T16:51:41Z","file_id":"22163","content_type":"application/pdf","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","creator":"schindlm","date_created":"2021-05-13T16:47:11Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)"}],"date_created":"2021-05-03T09:36:13Z","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."}],"publication":"Crystals","user_id":"171","ddc":["530"],"volume":11,"page":"542","funded_apc":"1","_id":"21946","publisher":"MDPI","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000653822700001"]},"quality_controlled":"1","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"}],"file_date_updated":"2021-05-13T16:51:41Z","isi":"1","citation":{"chicago":"Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” <i>Crystals</i> 11 (2021): 542. <a href=\"https://doi.org/10.3390/cryst11050542\">https://doi.org/10.3390/cryst11050542</a>.","short":"F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542.","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,” <i>Crystals</i>, vol. 11, p. 542, 2021, doi: <a href=\"https://doi.org/10.3390/cryst11050542\">10.3390/cryst11050542</a>.","apa":"Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., &#38; Schindlmayr, A. (2021). 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Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. <i>Crystals</i>. 2021;11:542. doi:<a href=\"https://doi.org/10.3390/cryst11050542\">10.3390/cryst11050542</a>","mla":"Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” <i>Crystals</i>, vol. 11, MDPI, 2021, p. 542, doi:<a href=\"https://doi.org/10.3390/cryst11050542\">10.3390/cryst11050542</a>."}},{"volume":103,"doi":"10.1103/physrevb.103.l201408","user_id":"171","_id":"22881","language":[{"iso":"eng"}],"page":"L201408","intvolume":"       103","date_updated":"2023-04-21T11:24:45Z","publication_status":"published","author":[{"last_name":"Nguyen","first_name":"T. T. Nhung","full_name":"Nguyen, T. T. Nhung"},{"full_name":"Sollfrank, T.","first_name":"T.","last_name":"Sollfrank"},{"full_name":"Tegenkamp, C.","last_name":"Tegenkamp","first_name":"C."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","id":"171"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"year":"2021","title":"Impact of screening and relaxation on weakly coupled two-dimensional heterostructures","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"type":"journal_article","date_created":"2021-07-29T07:09:50Z","project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"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"}],"citation":{"short":"T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical Review B 103 (2021) L201408.","chicago":"Nguyen, T. T. Nhung, T. Sollfrank, C. Tegenkamp, E. Rauls, and Uwe Gerstmann. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” <i>Physical Review B</i> 103 (2021): L201408. <a href=\"https://doi.org/10.1103/physrevb.103.l201408\">https://doi.org/10.1103/physrevb.103.l201408</a>.","apa":"Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., &#38; Gerstmann, U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. <i>Physical Review B</i>, <i>103</i>, L201408. <a href=\"https://doi.org/10.1103/physrevb.103.l201408\">https://doi.org/10.1103/physrevb.103.l201408</a>","ieee":"T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,” <i>Physical Review B</i>, vol. 103, p. L201408, 2021, doi: <a href=\"https://doi.org/10.1103/physrevb.103.l201408\">10.1103/physrevb.103.l201408</a>.","ama":"Nguyen TTN, Sollfrank T, Tegenkamp C, Rauls E, Gerstmann U. Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. <i>Physical Review B</i>. 2021;103:L201408. doi:<a href=\"https://doi.org/10.1103/physrevb.103.l201408\">10.1103/physrevb.103.l201408</a>","bibtex":"@article{Nguyen_Sollfrank_Tegenkamp_Rauls_Gerstmann_2021, title={Impact of screening and relaxation on weakly coupled two-dimensional heterostructures}, volume={103}, DOI={<a href=\"https://doi.org/10.1103/physrevb.103.l201408\">10.1103/physrevb.103.l201408</a>}, journal={Physical Review B}, author={Nguyen, T. T. Nhung and Sollfrank, T. and Tegenkamp, C. and Rauls, E. and Gerstmann, Uwe}, year={2021}, pages={L201408} }","mla":"Nguyen, T. T. Nhung, et al. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” <i>Physical Review B</i>, vol. 103, 2021, p. L201408, doi:<a href=\"https://doi.org/10.1103/physrevb.103.l201408\">10.1103/physrevb.103.l201408</a>."},"publication":"Physical Review B"},{"date_created":"2021-06-14T17:34:35Z","type":"journal_article","department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"429"},{"_id":"230"},{"_id":"35"}],"publication":"Physical Review Materials","citation":{"chicago":"Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” <i>Physical Review Materials</i>, 2021. <a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">https://doi.org/10.1103/physrevmaterials.5.064407</a>.","short":"S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).","ieee":"S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,” <i>Physical Review Materials</i>, 2021, doi: <a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>.","apa":"Neufeld, S., Bocchini, A., &#38; Schmidt, W. G. (2021). Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. <i>Physical Review Materials</i>. <a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">https://doi.org/10.1103/physrevmaterials.5.064407</a>","bibtex":"@article{Neufeld_Bocchini_Schmidt_2021, title={Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory}, DOI={<a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>}, journal={Physical Review Materials}, author={Neufeld, Sergej and Bocchini, Adriana and Schmidt, Wolf Gero}, year={2021} }","ama":"Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. <i>Physical Review Materials</i>. Published online 2021. doi:<a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>","mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” <i>Physical Review Materials</i>, 2021, doi:<a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>."},"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 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"}],"language":[{"iso":"eng"}],"_id":"22310","doi":"10.1103/physrevmaterials.5.064407","user_id":"16199","year":"2021","status":"public","title":"Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory","author":[{"id":"23261","first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej"},{"id":"58349","last_name":"Bocchini","first_name":"Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","full_name":"Bocchini, Adriana"},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["2475-9953"]},"date_updated":"2023-04-20T14:08:07Z","publication_status":"published"},{"citation":{"apa":"Plaickner, J., Speiser, E., Braun, C., Schmidt, W. G., Esser, N., &#38; Sanna, S. (2021). Surface localized phonon modes at the Si(553)-Au nanowire system. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.103.115441\">https://doi.org/10.1103/physrevb.103.115441</a>","ieee":"J. Plaickner, E. Speiser, C. Braun, W. G. Schmidt, N. Esser, and S. Sanna, “Surface localized phonon modes at the Si(553)-Au nanowire system,” <i>Physical Review B</i>, 2021, doi: <a href=\"https://doi.org/10.1103/physrevb.103.115441\">10.1103/physrevb.103.115441</a>.","short":"J. Plaickner, E. Speiser, C. Braun, W.G. Schmidt, N. Esser, S. Sanna, Physical Review B (2021).","chicago":"Plaickner, Julian, Eugen Speiser, Christian Braun, Wolf Gero Schmidt, Norbert Esser, and Simone Sanna. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.” <i>Physical Review B</i>, 2021. <a href=\"https://doi.org/10.1103/physrevb.103.115441\">https://doi.org/10.1103/physrevb.103.115441</a>.","mla":"Plaickner, Julian, et al. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.” <i>Physical Review B</i>, 2021, doi:<a href=\"https://doi.org/10.1103/physrevb.103.115441\">10.1103/physrevb.103.115441</a>.","ama":"Plaickner J, Speiser E, Braun C, Schmidt WG, Esser N, Sanna S. Surface localized phonon modes at the Si(553)-Au nanowire system. <i>Physical Review B</i>. Published online 2021. doi:<a href=\"https://doi.org/10.1103/physrevb.103.115441\">10.1103/physrevb.103.115441</a>","bibtex":"@article{Plaickner_Speiser_Braun_Schmidt_Esser_Sanna_2021, title={Surface localized phonon modes at the Si(553)-Au nanowire system}, DOI={<a href=\"https://doi.org/10.1103/physrevb.103.115441\">10.1103/physrevb.103.115441</a>}, journal={Physical Review B}, author={Plaickner, Julian and Speiser, Eugen and Braun, Christian and Schmidt, Wolf Gero and Esser, Norbert and Sanna, Simone}, year={2021} }"},"publication":"Physical Review B","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2021-05-06T12:45:45Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Plaickner, Julian","first_name":"Julian","last_name":"Plaickner"},{"full_name":"Speiser, Eugen","last_name":"Speiser","first_name":"Eugen"},{"last_name":"Braun","first_name":"Christian","full_name":"Braun, Christian"},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"full_name":"Esser, Norbert","last_name":"Esser","first_name":"Norbert"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"year":"2021","status":"public","title":"Surface localized phonon modes at the Si(553)-Au nanowire system","publication_status":"published","date_updated":"2023-04-20T14:05:47Z","_id":"22008","language":[{"iso":"eng"}],"user_id":"16199","doi":"10.1103/physrevb.103.115441"},{"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"mla":"Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.” <i>Physica Status Solidi (b)</i>, vol. 259, no. 1, 2100462, Wiley, 2021, doi:<a href=\"https://doi.org/10.1002/pssb.202100462\">10.1002/pssb.202100462</a>.","ama":"Meier L, Schmidt WG. GaInP/AlInP(001) Interfaces from Density Functional Theory. <i>physica status solidi (b)</i>. 2021;259(1). doi:<a href=\"https://doi.org/10.1002/pssb.202100462\">10.1002/pssb.202100462</a>","bibtex":"@article{Meier_Schmidt_2021, title={GaInP/AlInP(001) Interfaces from Density Functional Theory}, volume={259}, DOI={<a href=\"https://doi.org/10.1002/pssb.202100462\">10.1002/pssb.202100462</a>}, number={12100462}, journal={physica status solidi (b)}, publisher={Wiley}, author={Meier, Lukas and Schmidt, Wolf Gero}, year={2021} }","apa":"Meier, L., &#38; Schmidt, W. G. (2021). GaInP/AlInP(001) Interfaces from Density Functional Theory. <i>Physica Status Solidi (b)</i>, <i>259</i>(1), Article 2100462. <a href=\"https://doi.org/10.1002/pssb.202100462\">https://doi.org/10.1002/pssb.202100462</a>","ieee":"L. Meier and W. G. Schmidt, “GaInP/AlInP(001) Interfaces from Density Functional Theory,” <i>physica status solidi (b)</i>, vol. 259, no. 1, Art. no. 2100462, 2021, doi: <a href=\"https://doi.org/10.1002/pssb.202100462\">10.1002/pssb.202100462</a>.","chicago":"Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.” <i>Physica Status Solidi (b)</i> 259, no. 1 (2021). <a href=\"https://doi.org/10.1002/pssb.202100462\">https://doi.org/10.1002/pssb.202100462</a>.","short":"L. Meier, W.G. Schmidt, Physica Status Solidi (b) 259 (2021)."},"volume":259,"user_id":"16199","publisher":"Wiley","_id":"40244","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","keyword":["Condensed Matter Physics","Electronic","Optical and Magnetic Materials"],"date_created":"2023-01-26T09:41:51Z","publication":"physica status solidi (b)","issue":"1","doi":"10.1002/pssb.202100462","language":[{"iso":"eng"}],"article_number":"2100462","intvolume":"       259","date_updated":"2023-04-20T14:28:22Z","publication_status":"published","publication_identifier":{"issn":["0370-1972","1521-3951"]},"author":[{"full_name":"Meier, Lukas","first_name":"Lukas","last_name":"Meier"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468"}],"year":"2021","title":"GaInP/AlInP(001) Interfaces from Density Functional Theory"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"ACS Omega","citation":{"ieee":"I. A. Ruiz Alvarado, M. Karmo, E. Runge, and W. G. Schmidt, “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory,” <i>ACS Omega</i>, pp. 6297–6304, 2021, doi: <a href=\"https://doi.org/10.1021/acsomega.0c06019\">10.1021/acsomega.0c06019</a>.","apa":"Ruiz Alvarado, I. A., Karmo, M., Runge, E., &#38; Schmidt, W. G. (2021). InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. <i>ACS Omega</i>, 6297–6304. <a href=\"https://doi.org/10.1021/acsomega.0c06019\">https://doi.org/10.1021/acsomega.0c06019</a>","chicago":"Ruiz Alvarado, Isaac Azahel, Marsel Karmo, Erich Runge, and Wolf Gero Schmidt. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.” <i>ACS Omega</i>, 2021, 6297–6304. <a href=\"https://doi.org/10.1021/acsomega.0c06019\">https://doi.org/10.1021/acsomega.0c06019</a>.","short":"I.A. Ruiz Alvarado, M. Karmo, E. Runge, W.G. Schmidt, ACS Omega (2021) 6297–6304.","mla":"Ruiz Alvarado, Isaac Azahel, et al. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.” <i>ACS Omega</i>, 2021, pp. 6297–304, doi:<a href=\"https://doi.org/10.1021/acsomega.0c06019\">10.1021/acsomega.0c06019</a>.","bibtex":"@article{Ruiz Alvarado_Karmo_Runge_Schmidt_2021, title={InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory}, DOI={<a href=\"https://doi.org/10.1021/acsomega.0c06019\">10.1021/acsomega.0c06019</a>}, journal={ACS Omega}, author={Ruiz Alvarado, Isaac Azahel and Karmo, Marsel and Runge, Erich and Schmidt, Wolf Gero}, year={2021}, pages={6297–6304} }","ama":"Ruiz Alvarado IA, Karmo M, Runge E, Schmidt WG. InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. <i>ACS Omega</i>. Published online 2021:6297-6304. doi:<a href=\"https://doi.org/10.1021/acsomega.0c06019\">10.1021/acsomega.0c06019</a>"},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"date_created":"2021-05-06T12:51:02Z","date_updated":"2023-04-20T14:27:13Z","publication_status":"published","status":"public","title":"InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory","year":"2021","publication_identifier":{"issn":["2470-1343","2470-1343"]},"author":[{"full_name":"Ruiz Alvarado, Isaac Azahel","last_name":"Ruiz Alvarado","orcid":"0000-0002-4710-1170","first_name":"Isaac Azahel","id":"79462"},{"last_name":"Karmo","first_name":"Marsel","full_name":"Karmo, Marsel"},{"last_name":"Runge","first_name":"Erich","full_name":"Runge, Erich"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"doi":"10.1021/acsomega.0c06019","user_id":"16199","page":"6297-6304","_id":"22009","language":[{"iso":"eng"}]},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ama":"Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. <i>Nature Chemistry</i>. Published online 2021:828-835. doi:<a href=\"https://doi.org/10.1038/s41557-021-00721-2\">10.1038/s41557-021-00721-2</a>","bibtex":"@article{Franz_Chandola_Koy_Zielinski_Aldahhak_Das_Freitag_Gerstmann_Liebig_Hoffmann_et al._2021, title={Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon}, DOI={<a href=\"https://doi.org/10.1038/s41557-021-00721-2\">10.1038/s41557-021-00721-2</a>}, journal={Nature Chemistry}, author={Franz, Martin and Chandola, Sandhya and Koy, Maximilian and Zielinski, Robert and Aldahhak, Hazem and Das, Mowpriya and Freitag, Matthias and Gerstmann, Uwe and Liebig, Denise and Hoffmann, Adrian Karl and et al.}, year={2021}, pages={828–835} }","mla":"Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” <i>Nature Chemistry</i>, 2021, pp. 828–35, doi:<a href=\"https://doi.org/10.1038/s41557-021-00721-2\">10.1038/s41557-021-00721-2</a>.","short":"M. Franz, S. Chandola, M. Koy, R. Zielinski, H. Aldahhak, M. Das, M. Freitag, U. Gerstmann, D. Liebig, A.K. Hoffmann, M. Rosin, W.G. Schmidt, C. Hogan, F. Glorius, N. Esser, M. Dähne, Nature Chemistry (2021) 828–835.","chicago":"Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” <i>Nature Chemistry</i>, 2021, 828–35. <a href=\"https://doi.org/10.1038/s41557-021-00721-2\">https://doi.org/10.1038/s41557-021-00721-2</a>.","apa":"Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag, M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan, C., Glorius, F., Esser, N., &#38; Dähne, M. (2021). Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. <i>Nature Chemistry</i>, 828–835. <a href=\"https://doi.org/10.1038/s41557-021-00721-2\">https://doi.org/10.1038/s41557-021-00721-2</a>","ieee":"M. Franz <i>et al.</i>, “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” <i>Nature Chemistry</i>, pp. 828–835, 2021, doi: <a href=\"https://doi.org/10.1038/s41557-021-00721-2\">10.1038/s41557-021-00721-2</a>."},"publication":"Nature Chemistry","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"type":"journal_article","date_created":"2021-09-24T07:49:54Z","publication_status":"published","date_updated":"2023-04-20T15:56:30Z","publication_identifier":{"issn":["1755-4330","1755-4349"]},"author":[{"full_name":"Franz, Martin","first_name":"Martin","last_name":"Franz"},{"full_name":"Chandola, Sandhya","first_name":"Sandhya","last_name":"Chandola"},{"full_name":"Koy, Maximilian","last_name":"Koy","first_name":"Maximilian"},{"full_name":"Zielinski, Robert","first_name":"Robert","last_name":"Zielinski"},{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"full_name":"Das, Mowpriya","first_name":"Mowpriya","last_name":"Das"},{"full_name":"Freitag, Matthias","first_name":"Matthias","last_name":"Freitag"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"},{"last_name":"Liebig","first_name":"Denise","full_name":"Liebig, Denise"},{"first_name":"Adrian Karl","last_name":"Hoffmann","full_name":"Hoffmann, Adrian Karl"},{"last_name":"Rosin","first_name":"Maximilian","full_name":"Rosin, Maximilian"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Hogan, Conor","last_name":"Hogan","first_name":"Conor"},{"last_name":"Glorius","first_name":"Frank","full_name":"Glorius, Frank"},{"full_name":"Esser, Norbert","first_name":"Norbert","last_name":"Esser"},{"last_name":"Dähne","first_name":"Mario","full_name":"Dähne, Mario"}],"status":"public","year":"2021","title":"Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon","user_id":"16199","doi":"10.1038/s41557-021-00721-2","language":[{"iso":"eng"}],"_id":"24975","page":"828-835"},{"oa":"1","external_id":{"arxiv":["2106.01145"],"isi":["000720931400007"]},"quality_controlled":"1","project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2021-11-18T20:49:19Z","isi":"1","citation":{"bibtex":"@article{Kozub_Schindlmayr_Gerstmann_Schmidt_2021, title={Polaronic enhancement of second-harmonic generation in lithium niobate}, volume={104}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>}, journal={Physical Review B}, publisher={American Physical Society}, author={Kozub, Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2021}, pages={174110} }","ama":"Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. <i>Physical Review B</i>. 2021;104:174110. doi:<a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>","mla":"Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” <i>Physical Review B</i>, vol. 104, American Physical Society, 2021, p. 174110, doi:<a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>.","short":"A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.","chicago":"Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” <i>Physical Review B</i> 104 (2021): 174110. <a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">https://doi.org/10.1103/PhysRevB.104.174110</a>.","ieee":"A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” <i>Physical Review B</i>, vol. 104, p. 174110, 2021, doi: <a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>.","apa":"Kozub, A. L., Schindlmayr, A., Gerstmann, U., &#38; Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. <i>Physical Review B</i>, <i>104</i>, 174110. <a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">https://doi.org/10.1103/PhysRevB.104.174110</a>"},"ddc":["530"],"user_id":"171","volume":104,"page":"174110","_id":"23418","publisher":"American Physical Society","has_accepted_license":"1","status":"public","type":"journal_article","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"790"}],"file":[{"creator":"schindlm","date_created":"2021-11-18T20:49:19Z","description":"© 2021 American Physical Society","file_name":"PhysRevB.104.174110.pdf","file_size":804012,"access_level":"open_access","relation":"main_file","date_updated":"2021-11-18T20:49:19Z","file_id":"27577","content_type":"application/pdf","title":"Polaronic enhancement of second-harmonic generation in lithium niobate"}],"date_created":"2021-08-16T19:09:46Z","abstract":[{"lang":"eng","text":"Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility χ(2) of lithium niobate (LiNbO3). Defect trapped polarons and bipolarons are found to strongly enhance the nonlinear susceptibility of the material, in particular if localized at NbV–VLi defect pairs. This is essentially a consequence of the polaronic excitation resulting in relaxation-induced gap states. The occupation of these levels leads to strongly enhanced χ(2) coefficients and allows for the spatial and transient modification of the second-harmonic generation of macroscopic samples."}],"publication":"Physical Review B","doi":"10.1103/PhysRevB.104.174110","language":[{"iso":"eng"}],"date_updated":"2023-04-21T11:15:30Z","publication_status":"published","intvolume":"       104","article_type":"original","year":"2021","title":"Polaronic enhancement of second-harmonic generation in lithium niobate","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"author":[{"full_name":"Kozub, Agnieszka L.","last_name":"Kozub","first_name":"Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201","id":"77566"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}]},{"issue":"6","publication":"Journal of Computational Chemistry","type":"journal_article","keyword":["Computational Mathematics","General Chemistry"],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"date_created":"2023-01-26T09:50:26Z","publication_status":"published","date_updated":"2025-12-05T13:57:51Z","intvolume":"        43","title":"Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)","year":"2021","author":[{"first_name":"Mitisha","last_name":"Jain","full_name":"Jain, Mitisha"},{"last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"}],"publication_identifier":{"issn":["0192-8651","1096-987X"]},"doi":"10.1002/jcc.26801","language":[{"iso":"eng"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ieee":"M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/scp&#62;            carbenes on Cu(111) and Au(111),” <i>Journal of Computational Chemistry</i>, vol. 43, no. 6, pp. 413–420, 2021, doi: <a href=\"https://doi.org/10.1002/jcc.26801\">10.1002/jcc.26801</a>.","apa":"Jain, M., Gerstmann, U., Schmidt, W. G., &#38; Aldahhak, H. (2021). Adatom mediated adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/scp&#62;            carbenes on Cu(111) and Au(111). <i>Journal of Computational Chemistry</i>, <i>43</i>(6), 413–420. <a href=\"https://doi.org/10.1002/jcc.26801\">https://doi.org/10.1002/jcc.26801</a>","chicago":"Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom Mediated Adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/Scp&#62;            Carbenes on Cu(111) and Au(111).” <i>Journal of Computational Chemistry</i> 43, no. 6 (2021): 413–20. <a href=\"https://doi.org/10.1002/jcc.26801\">https://doi.org/10.1002/jcc.26801</a>.","short":"M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.","mla":"Jain, Mitisha, et al. “Adatom Mediated Adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/Scp&#62;            Carbenes on Cu(111) and Au(111).” <i>Journal of Computational Chemistry</i>, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:<a href=\"https://doi.org/10.1002/jcc.26801\">10.1002/jcc.26801</a>.","bibtex":"@article{Jain_Gerstmann_Schmidt_Aldahhak_2021, title={Adatom mediated adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/scp&#62;            carbenes on Cu(111) and Au(111)}, volume={43}, DOI={<a href=\"https://doi.org/10.1002/jcc.26801\">10.1002/jcc.26801</a>}, 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} }","ama":"Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/scp&#62;            carbenes on Cu(111) and Au(111). <i>Journal of Computational Chemistry</i>. 2021;43(6):413-420. doi:<a href=\"https://doi.org/10.1002/jcc.26801\">10.1002/jcc.26801</a>"},"status":"public","user_id":"16199","volume":43,"page":"413-420","_id":"40250","publisher":"Wiley"},{"doi":"10.1021/acs.nanolett.1c02564","language":[{"iso":"eng"}],"intvolume":"        21","publication_status":"published","date_updated":"2025-12-05T14:03:24Z","publication_identifier":{"issn":["1530-6984","1530-6992"]},"author":[{"full_name":"Jurgen von Bardeleben, Hans","last_name":"Jurgen von Bardeleben","first_name":"Hans"},{"full_name":"Cantin, Jean-Louis","last_name":"Cantin","first_name":"Jean-Louis"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","id":"171"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"id":"65612","first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur"}],"year":"2021","title":"Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"type":"journal_article","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"date_created":"2022-02-03T15:33:41Z","publication":"Nano Letters","issue":"19","volume":21,"user_id":"16199","_id":"29747","publisher":"American Chemical Society (ACS)","page":"8119-8125","status":"public","project":[{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"citation":{"apa":"Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. 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Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. <i>Nano Letters</i>. 2021;21(19):8119-8125. doi:<a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">10.1021/acs.nanolett.1c02564</a>","bibtex":"@article{Jurgen von Bardeleben_Cantin_Gerstmann_Schmidt_Biktagirov_2021, title={Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC}, volume={21}, DOI={<a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">10.1021/acs.nanolett.1c02564</a>}, number={19}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Jurgen von Bardeleben, Hans and Cantin, Jean-Louis and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur}, year={2021}, pages={8119–8125} }"}},{"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"apa":"Murzakhanov, F. F., Yavkin, B. V., Mamin, G. V., Orlinskii, S. B., von Bardeleben, H. J., Biktagirov, T., Gerstmann, U., &#38; Soltamov, V. A. (2021). Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. <i>Physical Review B</i>, <i>103</i>, 245203. <a href=\"https://doi.org/10.1103/physrevb.103.245203\">https://doi.org/10.1103/physrevb.103.245203</a>","ieee":"F. F. Murzakhanov <i>et al.</i>, “Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC,” <i>Physical Review B</i>, vol. 103, p. 245203, 2021, doi: <a href=\"https://doi.org/10.1103/physrevb.103.245203\">10.1103/physrevb.103.245203</a>.","chicago":"Murzakhanov, F. F., B. V. Yavkin, G. V. Mamin, S. B. Orlinskii, H. J. von Bardeleben, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” <i>Physical Review B</i> 103 (2021): 245203. <a href=\"https://doi.org/10.1103/physrevb.103.245203\">https://doi.org/10.1103/physrevb.103.245203</a>.","short":"F.F. Murzakhanov, B.V. Yavkin, G.V. Mamin, S.B. Orlinskii, H.J. von Bardeleben, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Physical Review B 103 (2021) 245203.","mla":"Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” <i>Physical Review B</i>, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:<a href=\"https://doi.org/10.1103/physrevb.103.245203\">10.1103/physrevb.103.245203</a>.","ama":"Murzakhanov FF, Yavkin BV, Mamin GV, et al. 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A.}, year={2021}, pages={245203} }"},"status":"public","user_id":"16199","volume":103,"page":"245203","publisher":"American Physical Society (APS)","_id":"29749","publication":"Physical Review B","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"27"}],"date_created":"2022-02-03T15:39:59Z","date_updated":"2025-12-05T14:02:11Z","publication_status":"published","intvolume":"       103","title":"Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC","year":"2021","author":[{"first_name":"F. F.","last_name":"Murzakhanov","full_name":"Murzakhanov, F. F."},{"full_name":"Yavkin, B. V.","last_name":"Yavkin","first_name":"B. V."},{"full_name":"Mamin, G. V.","last_name":"Mamin","first_name":"G. V."},{"full_name":"Orlinskii, S. B.","last_name":"Orlinskii","first_name":"S. B."},{"full_name":"von Bardeleben, H. J.","first_name":"H. J.","last_name":"von Bardeleben"},{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","full_name":"Gerstmann, Uwe"},{"full_name":"Soltamov, V. A.","first_name":"V. A.","last_name":"Soltamov"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.103.245203","language":[{"iso":"eng"}]},{"date_created":"2021-05-06T12:53:14Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"type":"journal_article","citation":{"apa":"Aldahhak, H., Hogan, C., Lindner, S., Appelfeller, S., Eisele, H., Schmidt, W. G., Dähne, M., Gerstmann, U., &#38; Franz, M. (2021). Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. <i>Physical Review B</i>, <i>103</i>, 035303. <a href=\"https://doi.org/10.1103/physrevb.103.035303\">https://doi.org/10.1103/physrevb.103.035303</a>","ieee":"H. Aldahhak <i>et al.</i>, “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” <i>Physical Review B</i>, vol. 103, p. 035303, 2021, doi: <a href=\"https://doi.org/10.1103/physrevb.103.035303\">10.1103/physrevb.103.035303</a>.","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.","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.” <i>Physical Review B</i> 103 (2021): 035303. <a href=\"https://doi.org/10.1103/physrevb.103.035303\">https://doi.org/10.1103/physrevb.103.035303</a>.","mla":"Aldahhak, Hazem, et al. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” <i>Physical Review B</i>, vol. 103, 2021, p. 035303, doi:<a href=\"https://doi.org/10.1103/physrevb.103.035303\">10.1103/physrevb.103.035303</a>.","ama":"Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. <i>Physical Review B</i>. 2021;103:035303. doi:<a href=\"https://doi.org/10.1103/physrevb.103.035303\">10.1103/physrevb.103.035303</a>","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={<a href=\"https://doi.org/10.1103/physrevb.103.035303\">10.1103/physrevb.103.035303</a>}, 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} }"},"publication":"Physical Review B","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"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"language":[{"iso":"eng"}],"_id":"22010","page":"035303","volume":103,"doi":"10.1103/physrevb.103.035303","user_id":"16199","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"first_name":"Conor","last_name":"Hogan","full_name":"Hogan, Conor"},{"full_name":"Lindner, Susi","last_name":"Lindner","first_name":"Susi"},{"last_name":"Appelfeller","first_name":"Stephan","full_name":"Appelfeller, Stephan"},{"full_name":"Eisele, Holger","last_name":"Eisele","first_name":"Holger"},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Dähne","first_name":"Mario","full_name":"Dähne, Mario"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Franz, Martin","last_name":"Franz","first_name":"Martin"}],"title":"Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy","status":"public","year":"2021","intvolume":"       103","date_updated":"2025-12-05T13:58:37Z","publication_status":"published"},{"title":"Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations","year":"2020","author":[{"full_name":"Meier, Lukas","first_name":"Lukas","last_name":"Meier"},{"full_name":"Braun, Christian","last_name":"Braun","first_name":"Christian"},{"full_name":"Hannappel, Thomas","first_name":"Thomas","last_name":"Hannappel"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468"}],"publication_identifier":{"issn":["0370-1972","1521-3951"]},"publication_status":"published","date_updated":"2023-04-20T14:18:36Z","intvolume":"       258","article_number":"2000463","language":[{"iso":"eng"}],"doi":"10.1002/pssb.202000463","publication":"physica status solidi (b)","issue":"2","date_created":"2023-01-26T09:33:46Z","keyword":["Condensed Matter Physics","Electronic","Optical and Magnetic Materials"],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"status":"public","_id":"40233","publisher":"Wiley","user_id":"16199","volume":258,"citation":{"ama":"Meier L, Braun C, Hannappel T, Schmidt WG. Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations. <i>physica status solidi (b)</i>. 2020;258(2). doi:<a href=\"https://doi.org/10.1002/pssb.202000463\">10.1002/pssb.202000463</a>","bibtex":"@article{Meier_Braun_Hannappel_Schmidt_2020, title={Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations}, volume={258}, DOI={<a href=\"https://doi.org/10.1002/pssb.202000463\">10.1002/pssb.202000463</a>}, number={22000463}, journal={physica status solidi (b)}, publisher={Wiley}, author={Meier, Lukas and Braun, Christian and Hannappel, Thomas and Schmidt, Wolf Gero}, year={2020} }","mla":"Meier, Lukas, et al. “Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” <i>Physica Status Solidi (b)</i>, vol. 258, no. 2, 2000463, Wiley, 2020, doi:<a href=\"https://doi.org/10.1002/pssb.202000463\">10.1002/pssb.202000463</a>.","short":"L. Meier, C. Braun, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 258 (2020).","chicago":"Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt. “Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” <i>Physica Status Solidi (b)</i> 258, no. 2 (2020). <a href=\"https://doi.org/10.1002/pssb.202000463\">https://doi.org/10.1002/pssb.202000463</a>.","apa":"Meier, L., Braun, C., Hannappel, T., &#38; Schmidt, W. G. (2020). Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations. <i>Physica Status Solidi (b)</i>, <i>258</i>(2), Article 2000463. <a href=\"https://doi.org/10.1002/pssb.202000463\">https://doi.org/10.1002/pssb.202000463</a>","ieee":"L. Meier, C. Braun, T. Hannappel, and W. G. Schmidt, “Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations,” <i>physica status solidi (b)</i>, vol. 258, no. 2, Art. no. 2000463, 2020, doi: <a href=\"https://doi.org/10.1002/pssb.202000463\">10.1002/pssb.202000463</a>."},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"citation":{"mla":"Speiser, Eugen, et al. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” <i>Surface Science Reports</i>, vol. 75, no. 1, 100480, 2020, doi:<a href=\"https://doi.org/10.1016/j.surfrep.2020.100480\">10.1016/j.surfrep.2020.100480</a>.","bibtex":"@article{Speiser_Esser_Halbig_Geurts_Schmidt_Sanna_2020, title={Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures}, volume={75}, DOI={<a href=\"https://doi.org/10.1016/j.surfrep.2020.100480\">10.1016/j.surfrep.2020.100480</a>}, number={1100480}, journal={Surface Science Reports}, author={Speiser, Eugen and Esser, Norbert and Halbig, Benedikt and Geurts, Jean and Schmidt, Wolf Gero and Sanna, Simone}, year={2020} }","ama":"Speiser E, Esser N, Halbig B, Geurts J, Schmidt WG, Sanna S. Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. <i>Surface Science Reports</i>. 2020;75(1). doi:<a href=\"https://doi.org/10.1016/j.surfrep.2020.100480\">10.1016/j.surfrep.2020.100480</a>","ieee":"E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,” <i>Surface Science Reports</i>, vol. 75, no. 1, Art. no. 100480, 2020, doi: <a href=\"https://doi.org/10.1016/j.surfrep.2020.100480\">10.1016/j.surfrep.2020.100480</a>.","apa":"Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., &#38; Sanna, S. (2020). Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. <i>Surface Science Reports</i>, <i>75</i>(1), Article 100480. <a href=\"https://doi.org/10.1016/j.surfrep.2020.100480\">https://doi.org/10.1016/j.surfrep.2020.100480</a>","short":"E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface Science Reports 75 (2020).","chicago":"Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” <i>Surface Science Reports</i> 75, no. 1 (2020). <a href=\"https://doi.org/10.1016/j.surfrep.2020.100480\">https://doi.org/10.1016/j.surfrep.2020.100480</a>."},"project":[{"_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":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"}],"_id":"17067","volume":75,"user_id":"16199","status":"public","date_created":"2020-05-29T09:52:49Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"429"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","publication":"Surface Science Reports","issue":"1","language":[{"iso":"eng"}],"article_number":"100480","doi":"10.1016/j.surfrep.2020.100480","publication_identifier":{"issn":["0167-5729"]},"author":[{"full_name":"Speiser, Eugen","first_name":"Eugen","last_name":"Speiser"},{"full_name":"Esser, Norbert","first_name":"Norbert","last_name":"Esser"},{"full_name":"Halbig, Benedikt","first_name":"Benedikt","last_name":"Halbig"},{"full_name":"Geurts, Jean","first_name":"Jean","last_name":"Geurts"},{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}],"title":"Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures","year":"2020","intvolume":"        75","date_updated":"2023-04-20T14:17:42Z","publication_status":"published"},{"volume":2,"user_id":"16199","ddc":["530"],"_id":"19190","publisher":"American Physical Society","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000604206300002"]},"project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","isi":"1","citation":{"bibtex":"@article{Schmidt_Kozub_Biktagirov_Eigner_Silberhorn_Schindlmayr_Schmidt_Gerstmann_2020, title={Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>}, number={4043002}, journal={Physical Review Research}, publisher={American Physical Society}, author={Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","ama":"Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. <i>Physical Review Research</i>. 2020;2(4). doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>","mla":"Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” <i>Physical Review Research</i>, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>.","short":"F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","chicago":"Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” <i>Physical Review Research</i> 2, no. 4 (2020). <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">https://doi.org/10.1103/PhysRevResearch.2.043002</a>.","ieee":"F. Schmidt <i>et al.</i>, “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” <i>Physical Review Research</i>, vol. 2, no. 4, Art. no. 043002, 2020, doi: <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>.","apa":"Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., &#38; Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. <i>Physical Review Research</i>, <i>2</i>(4), Article 043002. <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">https://doi.org/10.1103/PhysRevResearch.2.043002</a>"},"file_date_updated":"2020-10-02T07:37:24Z","doi":"10.1103/PhysRevResearch.2.043002","language":[{"iso":"eng"}],"article_number":"043002","article_type":"original","intvolume":"         2","publication_status":"published","date_updated":"2023-04-20T16:06:21Z","publication_identifier":{"eissn":["2643-1564"]},"author":[{"first_name":"Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","id":"35251"},{"first_name":"Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","full_name":"Kozub, Agnieszka L.","id":"77566"},{"id":"65612","last_name":"Biktagirov","first_name":"Timur","full_name":"Biktagirov, Timur"},{"id":"13244","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","first_name":"Christof","full_name":"Eigner, Christof"},{"first_name":"Christine","last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"id":"171","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"}],"year":"2020","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"type":"journal_article","date_created":"2020-09-09T09:35:21Z","file":[{"file_name":"PhysRevResearch.2.043002.pdf","access_level":"open_access","date_created":"2020-10-02T07:27:38Z","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","file_id":"19843","content_type":"application/pdf","relation":"main_file","date_updated":"2020-10-02T07:37:24Z","file_size":1955183,"description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","creator":"schindlm"}],"abstract":[{"lang":"eng","text":"Polarons in dielectric crystals play a crucial role for applications in integrated electronics and optoelectronics. In this work, we use density-functional theory and Green's function methods to explore the microscopic structure and spectroscopic signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations and the comparison of calculated electron paramagnetic resonance data with available measurements reveal the formation of bound \r\npolarons at Nb_Li antisite defects with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation energies further indicate that (bi)polarons may form not only at \r\nNb_Li antisites but also at structures where the antisite Nb atom moves into a neighboring empty oxygen octahedron. Based on these structure models, and on the calculated charge-transition levels and potential-energy barriers, we propose two mechanisms for the optical and thermal splitting of bipolarons, which provide a natural explanation for the reported two-path recombination of bipolarons. Optical-response calculations based on the Bethe-Salpeter equation, in combination with available experimental data and new measurements of the optical absorption spectrum, further corroborate the geometries proposed here for free and defect-bound (bi)polarons."}],"publication":"Physical Review Research","issue":"4"},{"user_id":"16199","doi":"10.1021/acs.jpcc.9b11116","page":"6090-6102","_id":"17066","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2023-04-20T16:07:15Z","year":"2020","title":"Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures","status":"public","author":[{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"full_name":"Powroźnik, Paulina","last_name":"Powroźnik","first_name":"Paulina"},{"full_name":"Pander, Piotr","last_name":"Pander","first_name":"Piotr"},{"last_name":"Jakubik","first_name":"Wiesław","full_name":"Jakubik, Wiesław"},{"full_name":"Dias, Fernando B.","last_name":"Dias","first_name":"Fernando B."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"},{"full_name":"Krzywiecki, Maciej","last_name":"Krzywiecki","first_name":"Maciej"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"date_created":"2020-05-29T09:51:10Z","project":[{"_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"}],"publication":"The Journal of Physical Chemistry C","issue":"124","citation":{"ama":"Aldahhak H, Powroźnik P, Pander P, et al. Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. <i>The Journal of Physical Chemistry C</i>. 2020;(124):6090-6102. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>","bibtex":"@article{Aldahhak_Powroźnik_Pander_Jakubik_Dias_Schmidt_Gerstmann_Krzywiecki_2020, title={Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>}, number={124}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej}, year={2020}, pages={6090–6102} }","mla":"Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” <i>The Journal of Physical Chemistry C</i>, no. 124, 2020, pp. 6090–102, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>.","short":"H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.","chicago":"Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” <i>The Journal of Physical Chemistry C</i>, no. 124 (2020): 6090–6102. <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">https://doi.org/10.1021/acs.jpcc.9b11116</a>.","apa":"Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., &#38; Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. <i>The Journal of Physical Chemistry C</i>, <i>124</i>, 6090–6102. <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">https://doi.org/10.1021/acs.jpcc.9b11116</a>","ieee":"H. Aldahhak <i>et al.</i>, “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” <i>The Journal of Physical Chemistry C</i>, no. 124, pp. 6090–6102, 2020, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>."}}]