--- _id: '29748' author: - first_name: Diana full_name: Slawig, Diana last_name: Slawig - first_name: Markus full_name: Gruschwitz, Markus last_name: Gruschwitz - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Eva full_name: Rauls, Eva last_name: Rauls - first_name: Christoph full_name: Tegenkamp, Christoph last_name: Tegenkamp citation: ama: Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C. 2021;125(36):20087-20093. doi:10.1021/acs.jpcc.1c06320 apa: Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., & Tegenkamp, C. (2021). Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C, 125(36), 20087–20093. https://doi.org/10.1021/acs.jpcc.1c06320 bibtex: '@article{Slawig_Gruschwitz_Gerstmann_Rauls_Tegenkamp_2021, title={Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}, volume={125}, DOI={10.1021/acs.jpcc.1c06320}, number={36}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}, year={2021}, pages={20087–20093} }' chicago: 'Slawig, Diana, Markus Gruschwitz, Uwe Gerstmann, Eva Rauls, and Christoph Tegenkamp. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” The Journal of Physical Chemistry C 125, no. 36 (2021): 20087–93. https://doi.org/10.1021/acs.jpcc.1c06320.' ieee: 'D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” The Journal of Physical Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi: 10.1021/acs.jpcc.1c06320.' mla: Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” The Journal of Physical Chemistry C, vol. 125, no. 36, American Chemical Society (ACS), 2021, pp. 20087–93, doi:10.1021/acs.jpcc.1c06320. short: D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093. date_created: 2022-02-03T15:37:32Z date_updated: 2023-04-20T16:04:22Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '790' doi: 10.1021/acs.jpcc.1c06320 intvolume: ' 125' issue: '36' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 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' publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene type: journal_article user_id: '16199' volume: 125 year: '2021' ... --- _id: '21946' abstract: - lang: eng text: Lithium niobate (LiNbO3), a material frequently used in optical applications, hosts different kinds of polarons that significantly affect many of its physical properties. In this study, a variety of electron polarons, namely free, bound, and bipolarons, are analyzed using first-principles calculations. We perform a full structural optimization based on density-functional theory for selected intrinsic defects with special attention to the role of symmetry-breaking distortions that lower the total energy. The cations hosting the various polarons relax to a different degree, with a larger relaxation corresponding to a larger gap between the defect level and the conduction-band edge. The projected density of states reveals that the polaron states are formerly empty Nb 4d states lowered into the band gap. Optical absorption spectra are derived within the independent-particle approximation, corrected by the GW approximation that yields a wider band gap and by including excitonic effects within the Bethe-Salpeter equation. Comparing the calculated spectra with the density of states, we find that the defect peak observed in the optical absorption stems from transitions between the defect level and a continuum of empty Nb 4d states. Signatures of polarons are further analyzed in the reflectivity and other experimentally measurable optical coefficients. article_type: original author: - first_name: Falko full_name: Schmidt, Falko id: '35251' last_name: Schmidt orcid: 0000-0002-5071-5528 - first_name: Agnieszka L. full_name: Kozub, Agnieszka L. id: '77566' last_name: Kozub orcid: https://orcid.org/0000-0001-6584-0201 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X citation: ama: 'Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals. 2021;11:542. doi:10.3390/cryst11050542' apa: 'Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr, A. (2021). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals, 11, 542. https://doi.org/10.3390/cryst11050542' bibtex: '@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2021, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, volume={11}, DOI={10.3390/cryst11050542}, journal={Crystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2021}, pages={542} }' chicago: 'Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals 11 (2021): 542. https://doi.org/10.3390/cryst11050542.' ieee: 'F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.' mla: 'Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals, vol. 11, MDPI, 2021, p. 542, doi:10.3390/cryst11050542.' short: F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542. date_created: 2021-05-03T09:36:13Z date_updated: 2023-04-21T11:20:15Z ddc: - '530' department: - _id: '296' - _id: '230' - _id: '429' - _id: '295' - _id: '15' - _id: '170' - _id: '35' - _id: '790' doi: 10.3390/cryst11050542 external_id: isi: - '000653822700001' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2021-05-13T16:47:11Z date_updated: 2021-05-13T16:51:41Z description: Creative Commons Attribution 4.0 International Public License (CC BY 4.0) file_id: '22163' file_name: crystals-11-00542.pdf file_size: 3042827 relation: main_file title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response' file_date_updated: 2021-05-13T16:51:41Z funded_apc: '1' has_accepted_license: '1' intvolume: ' 11' isi: '1' language: - iso: eng oa: '1' page: '542' project: - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Crystals publication_identifier: eissn: - 2073-4352 publication_status: published publisher: MDPI quality_controlled: '1' status: public title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response' type: journal_article user_id: '171' volume: 11 year: '2021' ... --- _id: '22881' author: - first_name: T. T. Nhung full_name: Nguyen, T. T. Nhung last_name: Nguyen - first_name: T. full_name: Sollfrank, T. last_name: Sollfrank - first_name: C. full_name: Tegenkamp, C. last_name: Tegenkamp - first_name: E. full_name: Rauls, E. last_name: Rauls - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: Nguyen TTN, Sollfrank T, Tegenkamp C, Rauls E, Gerstmann U. Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B. 2021;103:L201408. doi:10.1103/physrevb.103.l201408 apa: Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., & Gerstmann, U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B, 103, L201408. https://doi.org/10.1103/physrevb.103.l201408 bibtex: '@article{Nguyen_Sollfrank_Tegenkamp_Rauls_Gerstmann_2021, title={Impact of screening and relaxation on weakly coupled two-dimensional heterostructures}, volume={103}, DOI={10.1103/physrevb.103.l201408}, journal={Physical Review B}, author={Nguyen, T. T. Nhung and Sollfrank, T. and Tegenkamp, C. and Rauls, E. and Gerstmann, Uwe}, year={2021}, pages={L201408} }' chicago: 'Nguyen, T. T. Nhung, T. Sollfrank, C. Tegenkamp, E. Rauls, and Uwe Gerstmann. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” Physical Review B 103 (2021): L201408. https://doi.org/10.1103/physrevb.103.l201408.' ieee: 'T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,” Physical Review B, vol. 103, p. L201408, 2021, doi: 10.1103/physrevb.103.l201408.' mla: Nguyen, T. T. Nhung, et al. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” Physical Review B, vol. 103, 2021, p. L201408, doi:10.1103/physrevb.103.l201408. short: T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical Review B 103 (2021) L201408. date_created: 2021-07-29T07:09:50Z date_updated: 2023-04-21T11:24:45Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '790' doi: 10.1103/physrevb.103.l201408 intvolume: ' 103' language: - iso: eng page: L201408 project: - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Impact of screening and relaxation on weakly coupled two-dimensional heterostructures type: journal_article user_id: '171' volume: 103 year: '2021' ... --- _id: '24975' author: - first_name: Martin full_name: Franz, Martin last_name: Franz - first_name: Sandhya full_name: Chandola, Sandhya last_name: Chandola - first_name: Maximilian full_name: Koy, Maximilian last_name: Koy - first_name: Robert full_name: Zielinski, Robert last_name: Zielinski - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: Mowpriya full_name: Das, Mowpriya last_name: Das - first_name: Matthias full_name: Freitag, Matthias last_name: Freitag - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Denise full_name: Liebig, Denise last_name: Liebig - first_name: Adrian Karl full_name: Hoffmann, Adrian Karl last_name: Hoffmann - first_name: Maximilian full_name: Rosin, Maximilian last_name: Rosin - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Conor full_name: Hogan, Conor last_name: Hogan - first_name: Frank full_name: Glorius, Frank last_name: Glorius - first_name: Norbert full_name: Esser, Norbert last_name: Esser - first_name: Mario full_name: Dähne, Mario last_name: Dähne citation: ama: Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry. Published online 2021:828-835. doi:10.1038/s41557-021-00721-2 apa: Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag, M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan, C., Glorius, F., Esser, N., & Dähne, M. (2021). Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry, 828–835. https://doi.org/10.1038/s41557-021-00721-2 bibtex: '@article{Franz_Chandola_Koy_Zielinski_Aldahhak_Das_Freitag_Gerstmann_Liebig_Hoffmann_et al._2021, title={Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon}, DOI={10.1038/s41557-021-00721-2}, journal={Nature Chemistry}, author={Franz, Martin and Chandola, Sandhya and Koy, Maximilian and Zielinski, Robert and Aldahhak, Hazem and Das, Mowpriya and Freitag, Matthias and Gerstmann, Uwe and Liebig, Denise and Hoffmann, Adrian Karl and et al.}, year={2021}, pages={828–835} }' chicago: Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, 828–35. https://doi.org/10.1038/s41557-021-00721-2. ieee: 'M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.' mla: Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, pp. 828–35, doi:10.1038/s41557-021-00721-2. 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. date_created: 2021-09-24T07:49:54Z date_updated: 2023-04-20T15:56:30Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' doi: 10.1038/s41557-021-00721-2 language: - iso: eng page: 828-835 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: Nature Chemistry publication_identifier: issn: - 1755-4330 - 1755-4349 publication_status: published status: public title: Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon type: journal_article user_id: '16199' year: '2021' ... --- _id: '23418' 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. article_type: original author: - first_name: Agnieszka L. full_name: Kozub, Agnieszka L. id: '77566' last_name: Kozub orcid: https://orcid.org/0000-0001-6584-0201 - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B. 2021;104:174110. doi:10.1103/PhysRevB.104.174110 apa: Kozub, A. L., Schindlmayr, A., Gerstmann, U., & Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B, 104, 174110. https://doi.org/10.1103/PhysRevB.104.174110 bibtex: '@article{Kozub_Schindlmayr_Gerstmann_Schmidt_2021, title={Polaronic enhancement of second-harmonic generation in lithium niobate}, volume={104}, DOI={10.1103/PhysRevB.104.174110}, journal={Physical Review B}, publisher={American Physical Society}, author={Kozub, Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2021}, pages={174110} }' chicago: 'Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B 104 (2021): 174110. https://doi.org/10.1103/PhysRevB.104.174110.' ieee: 'A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” Physical Review B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.' mla: Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B, vol. 104, American Physical Society, 2021, p. 174110, doi:10.1103/PhysRevB.104.174110. short: A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110. date_created: 2021-08-16T19:09:46Z date_updated: 2023-04-21T11:15:30Z ddc: - '530' department: - _id: '296' - _id: '230' - _id: '429' - _id: '295' - _id: '15' - _id: '170' - _id: '790' doi: 10.1103/PhysRevB.104.174110 external_id: arxiv: - '2106.01145' isi: - '000720931400007' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2021-11-18T20:49:19Z date_updated: 2021-11-18T20:49:19Z description: © 2021 American Physical Society file_id: '27577' file_name: PhysRevB.104.174110.pdf file_size: 804012 relation: main_file title: Polaronic enhancement of second-harmonic generation in lithium niobate file_date_updated: 2021-11-18T20:49:19Z has_accepted_license: '1' intvolume: ' 104' isi: '1' language: - iso: eng oa: '1' page: '174110' project: - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review B publication_identifier: eissn: - 2469-9969 issn: - 2469-9950 publication_status: published publisher: American Physical Society quality_controlled: '1' status: public title: Polaronic enhancement of second-harmonic generation in lithium niobate type: journal_article user_id: '171' volume: 104 year: '2021' ... --- _id: '40250' author: - first_name: Mitisha full_name: Jain, Mitisha last_name: Jain - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak citation: ama: Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801 apa: Jain, M., Gerstmann, U., Schmidt, W. G., & Aldahhak, H. (2021). Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry, 43(6), 413–420. https://doi.org/10.1002/jcc.26801 bibtex: '@article{Jain_Gerstmann_Schmidt_Aldahhak_2021, title={Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)}, volume={43}, DOI={10.1002/jcc.26801}, number={6}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Jain, Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem}, year={2021}, pages={413–420} }' chicago: 'Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry 43, no. 6 (2021): 413–20. https://doi.org/10.1002/jcc.26801.' ieee: 'M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.' mla: Jain, Mitisha, et al. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801. short: M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420. date_created: 2023-01-26T09:50:26Z date_updated: 2025-12-05T13:57:51Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' - _id: '27' doi: 10.1002/jcc.26801 intvolume: ' 43' issue: '6' keyword: - Computational Mathematics - General Chemistry language: - iso: eng page: 413-420 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 - 1096-987X publication_status: published publisher: Wiley status: public title: Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111) type: journal_article user_id: '16199' volume: 43 year: '2021' ... --- _id: '29747' author: - first_name: Hans full_name: Jurgen von Bardeleben, Hans last_name: Jurgen von Bardeleben - first_name: Jean-Louis full_name: Cantin, Jean-Louis last_name: Cantin - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov citation: ama: Jurgen von Bardeleben H, Cantin J-L, Gerstmann U, Schmidt WG, Biktagirov T. Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters. 2021;21(19):8119-8125. doi:10.1021/acs.nanolett.1c02564 apa: Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. G., & Biktagirov, T. (2021). Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters, 21(19), 8119–8125. https://doi.org/10.1021/acs.nanolett.1c02564 bibtex: '@article{Jurgen von Bardeleben_Cantin_Gerstmann_Schmidt_Biktagirov_2021, title={Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC}, volume={21}, DOI={10.1021/acs.nanolett.1c02564}, number={19}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Jurgen von Bardeleben, Hans and Cantin, Jean-Louis and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur}, year={2021}, pages={8119–8125} }' chicago: 'Jurgen von Bardeleben, Hans, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero Schmidt, and Timur Biktagirov. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters 21, no. 19 (2021): 8119–25. https://doi.org/10.1021/acs.nanolett.1c02564.' ieee: 'H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.' mla: Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:10.1021/acs.nanolett.1c02564. short: H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125. date_created: 2022-02-03T15:33:41Z date_updated: 2025-12-05T14:03:24Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '790' - _id: '27' doi: 10.1021/acs.nanolett.1c02564 intvolume: ' 21' issue: '19' keyword: - Mechanical Engineering - Condensed Matter Physics - General Materials Science - General Chemistry - Bioengineering language: - iso: eng page: 8119-8125 project: - _id: '53' name: 'TRR 142: TRR 142' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '69' name: 'TRR 142 - B4: TRR 142 - Subproject B4' - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen' publication: Nano Letters publication_identifier: issn: - 1530-6984 - 1530-6992 publication_status: published publisher: American Chemical Society (ACS) status: public title: Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC type: journal_article user_id: '16199' volume: 21 year: '2021' ... --- _id: '29749' author: - first_name: F. F. full_name: Murzakhanov, F. F. last_name: Murzakhanov - first_name: B. V. full_name: Yavkin, B. V. last_name: Yavkin - first_name: G. V. full_name: Mamin, G. V. last_name: Mamin - first_name: S. B. full_name: Orlinskii, S. B. last_name: Orlinskii - first_name: H. J. full_name: von Bardeleben, H. J. last_name: von Bardeleben - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: V. A. full_name: Soltamov, V. A. last_name: Soltamov citation: ama: Murzakhanov FF, Yavkin BV, Mamin GV, et al. Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B. 2021;103:245203. doi:10.1103/physrevb.103.245203 apa: Murzakhanov, F. F., Yavkin, B. V., Mamin, G. V., Orlinskii, S. B., von Bardeleben, H. J., Biktagirov, T., Gerstmann, U., & Soltamov, V. A. (2021). Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B, 103, 245203. https://doi.org/10.1103/physrevb.103.245203 bibtex: '@article{Murzakhanov_Yavkin_Mamin_Orlinskii_von Bardeleben_Biktagirov_Gerstmann_Soltamov_2021, title={Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC}, volume={103}, DOI={10.1103/physrevb.103.245203}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Murzakhanov, F. F. and Yavkin, B. V. and Mamin, G. V. and Orlinskii, S. B. and von Bardeleben, H. J. and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2021}, pages={245203} }' chicago: 'Murzakhanov, F. F., B. V. Yavkin, G. V. Mamin, S. B. Orlinskii, H. J. von Bardeleben, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” Physical Review B 103 (2021): 245203. https://doi.org/10.1103/physrevb.103.245203.' ieee: 'F. F. Murzakhanov et al., “Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC,” Physical Review B, vol. 103, p. 245203, 2021, doi: 10.1103/physrevb.103.245203.' mla: Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” Physical Review B, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:10.1103/physrevb.103.245203. 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. date_created: 2022-02-03T15:39:59Z date_updated: 2025-12-05T14:02:11Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '35' - _id: '27' doi: 10.1103/physrevb.103.245203 intvolume: ' 103' language: - iso: eng page: '245203' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published publisher: American Physical Society (APS) status: public title: Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC type: journal_article user_id: '16199' volume: 103 year: '2021' ... --- _id: '22010' author: - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: Conor full_name: Hogan, Conor last_name: Hogan - first_name: Susi full_name: Lindner, Susi last_name: Lindner - first_name: Stephan full_name: Appelfeller, Stephan last_name: Appelfeller - first_name: Holger full_name: Eisele, Holger last_name: Eisele - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Mario full_name: Dähne, Mario last_name: Dähne - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Martin full_name: Franz, Martin last_name: Franz citation: ama: Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B. 2021;103:035303. doi:10.1103/physrevb.103.035303 apa: Aldahhak, H., Hogan, C., Lindner, S., Appelfeller, S., Eisele, H., Schmidt, W. G., Dähne, M., Gerstmann, U., & Franz, M. (2021). Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B, 103, 035303. https://doi.org/10.1103/physrevb.103.035303 bibtex: '@article{Aldahhak_Hogan_Lindner_Appelfeller_Eisele_Schmidt_Dähne_Gerstmann_Franz_2021, title={Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy}, volume={103}, DOI={10.1103/physrevb.103.035303}, journal={Physical Review B}, author={Aldahhak, Hazem and Hogan, Conor and Lindner, Susi and Appelfeller, Stephan and Eisele, Holger and Schmidt, Wolf Gero and Dähne, Mario and Gerstmann, Uwe and Franz, Martin}, year={2021}, pages={035303} }' chicago: 'Aldahhak, Hazem, Conor Hogan, Susi Lindner, Stephan Appelfeller, Holger Eisele, Wolf Gero Schmidt, Mario Dähne, Uwe Gerstmann, and Martin Franz. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B 103 (2021): 035303. https://doi.org/10.1103/physrevb.103.035303.' ieee: 'H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” Physical Review B, vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303.' mla: Aldahhak, Hazem, et al. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B, vol. 103, 2021, p. 035303, doi:10.1103/physrevb.103.035303. short: H. Aldahhak, C. Hogan, S. Lindner, S. Appelfeller, H. Eisele, W.G. Schmidt, M. Dähne, U. Gerstmann, M. Franz, Physical Review B 103 (2021) 035303. date_created: 2021-05-06T12:53:14Z date_updated: 2025-12-05T13:58:37Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '790' - _id: '27' doi: 10.1103/physrevb.103.035303 intvolume: ' 103' language: - iso: eng page: '035303' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen' publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy type: journal_article user_id: '16199' volume: 103 year: '2021' ... --- _id: '19190' 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." article_number: '043002' article_type: original author: - first_name: Falko full_name: Schmidt, Falko id: '35251' last_name: Schmidt orcid: 0000-0002-5071-5528 - first_name: Agnieszka L. full_name: Kozub, Agnieszka L. id: '77566' last_name: Kozub orcid: https://orcid.org/0000-0001-6584-0201 - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: 'Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002' apa: 'Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., & Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4), Article 043002. https://doi.org/10.1103/PhysRevResearch.2.043002' bibtex: '@article{Schmidt_Kozub_Biktagirov_Eigner_Silberhorn_Schindlmayr_Schmidt_Gerstmann_2020, title={Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}, volume={2}, DOI={10.1103/PhysRevResearch.2.043002}, number={4043002}, journal={Physical Review Research}, publisher={American Physical Society}, author={Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }' chicago: 'Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research 2, no. 4 (2020). https://doi.org/10.1103/PhysRevResearch.2.043002.' ieee: 'F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.' mla: 'Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002.' short: F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020). date_created: 2020-09-09T09:35:21Z date_updated: 2023-04-20T16:06:21Z ddc: - '530' department: - _id: '296' - _id: '230' - _id: '429' - _id: '295' - _id: '288' - _id: '15' - _id: '170' - _id: '35' - _id: '790' doi: 10.1103/PhysRevResearch.2.043002 external_id: isi: - '000604206300002' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2020-10-02T07:27:38Z date_updated: 2020-10-02T07:37:24Z description: Creative Commons Attribution 4.0 International Public License (CC BY 4.0) file_id: '19843' file_name: PhysRevResearch.2.043002.pdf file_size: 1955183 relation: main_file title: 'Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations' file_date_updated: 2020-10-02T07:37:24Z has_accepted_license: '1' intvolume: ' 2' isi: '1' issue: '4' language: - iso: eng oa: '1' project: - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review Research publication_identifier: eissn: - 2643-1564 publication_status: published publisher: American Physical Society quality_controlled: '1' status: public title: 'Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations' type: journal_article user_id: '16199' volume: 2 year: '2020' ... --- _id: '17066' author: - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: Paulina full_name: Powroźnik, Paulina last_name: Powroźnik - first_name: Piotr full_name: Pander, Piotr last_name: Pander - first_name: Wiesław full_name: Jakubik, Wiesław last_name: Jakubik - first_name: Fernando B. full_name: Dias, Fernando B. last_name: Dias - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Maciej full_name: Krzywiecki, Maciej last_name: Krzywiecki 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. The Journal of Physical Chemistry C. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116' apa: 'Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., & Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, 124, 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116' 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={10.1021/acs.jpcc.9b11116}, 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} }' 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.” The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116.' ieee: 'H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.' mla: 'Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.' 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. date_created: 2020-05-29T09:51:10Z date_updated: 2023-04-20T16:07:15Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' doi: 10.1021/acs.jpcc.9b11116 issue: '124' language: - iso: eng page: 6090-6102 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: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published status: public title: 'Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures' type: journal_article user_id: '16199' year: '2020' ... --- _id: '17069' author: - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: 'Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.022024' apa: 'Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research, 2(2). https://doi.org/10.1103/physrevresearch.2.022024' bibtex: '@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, volume={2}, DOI={10.1103/physrevresearch.2.022024}, number={2}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }' chicago: 'Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.022024.' ieee: 'T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020, doi: 10.1103/physrevresearch.2.022024.' mla: 'Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, vol. 2, no. 2, 2020, doi:10.1103/physrevresearch.2.022024.' short: T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020). date_created: 2020-05-29T09:58:08Z date_updated: 2023-04-20T16:05:57Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' doi: 10.1103/physrevresearch.2.022024 intvolume: ' 2' issue: '2' language: - iso: eng 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: Physical Review Research publication_identifier: issn: - 2643-1564 publication_status: published status: public title: 'Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits' type: journal_article user_id: '16199' volume: 2 year: '2020' ... --- _id: '19194' author: - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: 'Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. Published online 2020. doi:10.1103/physrevresearch.2.022024' apa: 'Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. https://doi.org/10.1103/physrevresearch.2.022024' bibtex: '@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, DOI={10.1103/physrevresearch.2.022024}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }' chicago: 'Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020. https://doi.org/10.1103/physrevresearch.2.022024.' ieee: 'T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, 2020, doi: 10.1103/physrevresearch.2.022024.' mla: 'Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020, doi:10.1103/physrevresearch.2.022024.' short: T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020). date_created: 2020-09-09T09:22:14Z date_updated: 2023-04-20T16:08:20Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' doi: 10.1103/physrevresearch.2.022024 language: - iso: eng 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: Physical Review Research publication_identifier: issn: - 2643-1564 publication_status: published status: public title: 'Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits' type: journal_article user_id: '16199' year: '2020' ... --- _id: '19193' author: - first_name: Jens full_name: Niederhausen, Jens last_name: Niederhausen - first_name: Rowan W. full_name: MacQueen, Rowan W. last_name: MacQueen - first_name: Klaus full_name: Lips, Klaus last_name: Lips - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir. Published online 2020:9099-9113. doi:10.1021/acs.langmuir.0c01154 apa: Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., & Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154 bibtex: '@article{Niederhausen_MacQueen_Lips_Aldahhak_Schmidt_Gerstmann_2020, title={Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon}, DOI={10.1021/acs.langmuir.0c01154}, journal={Langmuir}, author={Niederhausen, Jens and MacQueen, Rowan W. and Lips, Klaus and Aldahhak, Hazem and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={9099–9113} }' chicago: Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154. ieee: 'J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.' mla: Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, pp. 9099–113, doi:10.1021/acs.langmuir.0c01154. short: J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113. date_created: 2020-09-09T09:18:57Z date_updated: 2023-04-20T16:08:01Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' doi: 10.1021/acs.langmuir.0c01154 language: - iso: eng page: 9099-9113 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: Langmuir publication_identifier: issn: - 0743-7463 - 1520-5827 publication_status: published status: public title: Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon type: journal_article user_id: '16199' year: '2020' ... --- _id: '19654' author: - first_name: Marvin full_name: Krenz, Marvin id: '52309' last_name: Krenz - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega. Published online 2020:24057-24063. doi:10.1021/acsomega.0c03483 apa: Krenz, M., Gerstmann, U., & Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega, 24057–24063. https://doi.org/10.1021/acsomega.0c03483 bibtex: '@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}, DOI={10.1021/acsomega.0c03483}, journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2020}, pages={24057–24063} }' chicago: Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, 24057–63. https://doi.org/10.1021/acsomega.0c03483. ieee: 'M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.' mla: Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, pp. 24057–63, doi:10.1021/acsomega.0c03483. short: M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063. date_created: 2020-09-24T11:10:47Z date_updated: 2023-04-20T16:06:43Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' doi: 10.1021/acsomega.0c03483 language: - iso: eng page: 24057-24063 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 publication_identifier: issn: - 2470-1343 - 2470-1343 publication_status: published status: public title: Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory type: journal_article user_id: '16199' year: '2020' ... --- _id: '40444' article_number: '184108' author: - first_name: H. J. full_name: von Bardeleben, H. J. last_name: von Bardeleben - first_name: E. full_name: Rauls, E. last_name: Rauls - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: 'von Bardeleben HJ, Rauls E, Gerstmann U. Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation. Physical Review B. 2020;101(18). doi:10.1103/physrevb.101.184108' apa: 'von Bardeleben, H. J., Rauls, E., & Gerstmann, U. (2020). Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation. Physical Review B, 101(18), Article 184108. https://doi.org/10.1103/physrevb.101.184108' bibtex: '@article{von Bardeleben_Rauls_Gerstmann_2020, title={Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation}, volume={101}, DOI={10.1103/physrevb.101.184108}, number={18184108}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={von Bardeleben, H. J. and Rauls, E. and Gerstmann, Uwe}, year={2020} }' chicago: 'Bardeleben, H. J. von, E. Rauls, and Uwe Gerstmann. “Carbon Vacancy-Related Centers in <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mn>3</Mml:Mn><mml:Mi>C</Mml:Mi></Mml:Math>-Silicon Carbide: Negative-<mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mi>U</Mml:Mi></Mml:Math> Properties and Structural Transformation.” Physical Review B 101, no. 18 (2020). https://doi.org/10.1103/physrevb.101.184108.' ieee: 'H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation,” Physical Review B, vol. 101, no. 18, Art. no. 184108, 2020, doi: 10.1103/physrevb.101.184108.' mla: 'von Bardeleben, H. J., et al. “Carbon Vacancy-Related Centers in <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mn>3</Mml:Mn><mml:Mi>C</Mml:Mi></Mml:Math>-Silicon Carbide: Negative-<mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mi>U</Mml:Mi></Mml:Math> Properties and Structural Transformation.” Physical Review B, vol. 101, no. 18, 184108, American Physical Society (APS), 2020, doi:10.1103/physrevb.101.184108.' short: H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020). date_created: 2023-01-26T16:09:47Z date_updated: 2023-04-20T16:11:11Z department: - _id: '170' - _id: '295' - _id: '429' - _id: '15' - _id: '790' - _id: '35' doi: 10.1103/physrevb.101.184108 intvolume: ' 101' issue: '18' language: - iso: eng 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: '68' name: 'TRR 142 - B03: TRR 142 - Subproject B03' publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published publisher: American Physical Society (APS) status: public title: 'Carbon vacancy-related centers in 3C-silicon carbide: Negative-U properties and structural transformation' type: journal_article user_id: '16199' volume: 101 year: '2020' ... --- _id: '17070' abstract: - lang: eng text:

EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.

author: - first_name: Marius full_name: Navickas, Marius last_name: Navickas - first_name: Laisvydas full_name: Giriūnas, Laisvydas last_name: Giriūnas - first_name: Vidmantas full_name: Kalendra, Vidmantas last_name: Kalendra - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Mirosław full_name: Mączka, Mirosław last_name: Mączka - first_name: Andreas full_name: Pöppl, Andreas last_name: Pöppl - first_name: Jūras full_name: Banys, Jūras last_name: Banys - first_name: Mantas full_name: Šimėnas, Mantas last_name: Šimėnas citation: ama: Navickas M, Giriūnas L, Kalendra V, et al. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics. 2020;22:8513-8521. doi:10.1039/d0cp01612h apa: Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., & Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h bibtex: '@article{Navickas_Giriūnas_Kalendra_Biktagirov_Gerstmann_Schmidt_Mączka_Pöppl_Banys_Šimėnas_2020, title={Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}, volume={22}, DOI={10.1039/d0cp01612h}, journal={Physical Chemistry Chemical Physics}, author={Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}, year={2020}, pages={8513–8521} }' chicago: 'Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics 22 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.' ieee: 'M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.' mla: Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h. short: M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521. date_created: 2020-05-29T09:59:15Z date_updated: 2023-04-20T16:08:56Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' doi: 10.1039/d0cp01612h intvolume: ' 22' language: - iso: eng page: 8513-8521 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: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published status: public title: Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework type: journal_article user_id: '16199' volume: 22 year: '2020' ... --- _id: '29745' article_number: '023071' author: - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.023071 apa: Biktagirov, T., & Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071. https://doi.org/10.1103/physrevresearch.2.023071 bibtex: '@article{Biktagirov_Gerstmann_2020, title={Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}, volume={2}, DOI={10.1103/physrevresearch.2.023071}, number={2023071}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Biktagirov, Timur and Gerstmann, Uwe}, year={2020} }' chicago: Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.023071. ieee: 'T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.' mla: Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:10.1103/physrevresearch.2.023071. short: T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020). date_created: 2022-02-03T15:19:32Z date_updated: 2023-04-20T16:09:49Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '790' doi: 10.1103/physrevresearch.2.023071 intvolume: ' 2' issue: '2' keyword: - General Engineering language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review Research publication_identifier: issn: - 2643-1564 publication_status: published publisher: American Physical Society (APS) status: public title: Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids type: journal_article user_id: '16199' volume: 2 year: '2020' ... --- _id: '20682' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: https://orcid.org/0000-0002-2134-3075 - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: 'Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402' apa: 'Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402' bibtex: '@article{Bocchini_Eigner_Silberhorn_Schmidt_Gerstmann_2020, title={Understanding gray track formation in KTP: Ti^3+ centers studied from first principles}, volume={4}, DOI={10.1103/PhysRevMaterials.4.124402}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={124402} }' chicago: 'Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials 4 (2020): 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402.' ieee: 'A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.' mla: 'Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.' short: A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402. date_created: 2020-12-08T08:05:30Z date_updated: 2023-04-21T11:31:05Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '288' - _id: '35' - _id: '790' doi: 10.1103/PhysRevMaterials.4.124402 intvolume: ' 4' language: - iso: eng page: '124402' 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' publication: Phys. Rev. Materials publisher: American Physical Society status: public title: 'Understanding gray track formation in KTP: Ti^3+ centers studied from first principles' type: journal_article user_id: '171' volume: 4 year: '2020' ... --- _id: '29744' abstract: - lang: eng text:

A hole transfer from an excited Ru unit towards graphene oxide significantly improved the photocatalytic activity of the complexes.

author: - first_name: Marta full_name: Rosenthal, Marta last_name: Rosenthal - first_name: Jörg full_name: Lindner, Jörg id: '20797' last_name: Lindner - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Armin full_name: Meier, Armin last_name: Meier - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: René full_name: Wilhelm, René last_name: Wilhelm citation: ama: Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances. 2020;10(70):42930-42937. doi:10.1039/d0ra08749a apa: Rosenthal, M., Lindner, J., Gerstmann, U., Meier, A., Schmidt, W. G., & Wilhelm, R. (2020). A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances, 10(70), 42930–42937. https://doi.org/10.1039/d0ra08749a bibtex: '@article{Rosenthal_Lindner_Gerstmann_Meier_Schmidt_Wilhelm_2020, title={A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide}, volume={10}, DOI={10.1039/d0ra08749a}, number={70}, journal={RSC Advances}, publisher={Royal Society of Chemistry (RSC)}, author={Rosenthal, Marta and Lindner, Jörg and Gerstmann, Uwe and Meier, Armin and Schmidt, Wolf Gero and Wilhelm, René}, year={2020}, pages={42930–42937} }' chicago: 'Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances 10, no. 70 (2020): 42930–37. https://doi.org/10.1039/d0ra08749a.' ieee: 'M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.' mla: Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:10.1039/d0ra08749a. short: M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937. date_created: 2022-02-03T15:10:50Z date_updated: 2025-12-05T14:01:30Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '286' - _id: '230' - _id: '35' - _id: '790' - _id: '27' doi: 10.1039/d0ra08749a intvolume: ' 10' issue: '70' keyword: - General Chemical Engineering - General Chemistry language: - iso: eng page: 42930-42937 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: RSC Advances publication_identifier: issn: - 2046-2069 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide type: journal_article user_id: '16199' volume: 10 year: '2020' ...