[{"doi":"10.1021/acs.jpcc.1c06320","language":[{"iso":"eng"}],"intvolume":"       125","publication_status":"published","date_updated":"2023-04-20T16:04:22Z","author":[{"last_name":"Slawig","first_name":"Diana","full_name":"Slawig, Diana"},{"first_name":"Markus","last_name":"Gruschwitz","full_name":"Gruschwitz, Markus"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","id":"171"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"full_name":"Tegenkamp, Christoph","last_name":"Tegenkamp","first_name":"Christoph"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"year":"2021","title":"Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"type":"journal_article","date_created":"2022-02-03T15:37:32Z","issue":"36","publication":"The Journal of Physical Chemistry C","volume":125,"user_id":"16199","publisher":"American Chemical Society (ACS)","_id":"29748","page":"20087-20093","status":"public","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"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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>.","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>","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} }","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>","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>.","short":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093.","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>."}},{"language":[{"iso":"eng"}],"doi":"10.3390/cryst11050542","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","year":"2021","publication_identifier":{"eissn":["2073-4352"]},"author":[{"first_name":"Falko","orcid":"0000-0002-5071-5528","last_name":"Schmidt","full_name":"Schmidt, Falko","id":"35251"},{"orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","first_name":"Agnieszka L.","full_name":"Kozub, Agnieszka L.","id":"77566"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"}],"date_updated":"2023-04-21T11:20:15Z","publication_status":"published","intvolume":"        11","article_type":"original","file":[{"description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2021-05-13T16:47:11Z","creator":"schindlm","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","file_id":"22163","content_type":"application/pdf","relation":"main_file","date_updated":"2021-05-13T16:51:41Z","file_name":"crystals-11-00542.pdf","access_level":"open_access","file_size":3042827}],"date_created":"2021-05-03T09:36:13Z","type":"journal_article","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"publication":"Crystals","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."}],"page":"542","_id":"21946","funded_apc":"1","publisher":"MDPI","ddc":["530"],"user_id":"171","volume":11,"status":"public","has_accepted_license":"1","external_id":{"isi":["000653822700001"]},"oa":"1","file_date_updated":"2021-05-13T16:51:41Z","isi":"1","citation":{"ama":"Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. 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>","bibtex":"@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2021, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, volume={11}, DOI={<a href=\"https://doi.org/10.3390/cryst11050542\">10.3390/cryst11050542</a>}, 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} }","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>.","short":"F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 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.” <i>Crystals</i> 11 (2021): 542. <a href=\"https://doi.org/10.3390/cryst11050542\">https://doi.org/10.3390/cryst11050542</a>.","apa":"Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., &#38; Schindlmayr, A. (2021). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. <i>Crystals</i>, <i>11</i>, 542. <a href=\"https://doi.org/10.3390/cryst11050542\">https://doi.org/10.3390/cryst11050542</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,” <i>Crystals</i>, vol. 11, p. 542, 2021, doi: <a href=\"https://doi.org/10.3390/cryst11050542\">10.3390/cryst11050542</a>."},"quality_controlled":"1","project":[{"_id":"53","name":"TRR 142"},{"_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"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"page":"L201408","language":[{"iso":"eng"}],"_id":"22881","user_id":"171","doi":"10.1103/physrevb.103.l201408","volume":103,"title":"Impact of screening and relaxation on weakly coupled two-dimensional heterostructures","status":"public","year":"2021","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Nguyen, T. T. Nhung","first_name":"T. T. Nhung","last_name":"Nguyen"},{"full_name":"Sollfrank, T.","last_name":"Sollfrank","first_name":"T."},{"first_name":"C.","last_name":"Tegenkamp","full_name":"Tegenkamp, C."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","full_name":"Gerstmann, Uwe"}],"publication_status":"published","date_updated":"2023-04-21T11:24:45Z","intvolume":"       103","date_created":"2021-07-29T07:09:50Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"publication":"Physical Review B","citation":{"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>.","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} }","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>.","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>."},"project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"author":[{"last_name":"Franz","first_name":"Martin","full_name":"Franz, Martin"},{"last_name":"Chandola","first_name":"Sandhya","full_name":"Chandola, Sandhya"},{"first_name":"Maximilian","last_name":"Koy","full_name":"Koy, Maximilian"},{"full_name":"Zielinski, Robert","first_name":"Robert","last_name":"Zielinski"},{"last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem"},{"first_name":"Mowpriya","last_name":"Das","full_name":"Das, Mowpriya"},{"first_name":"Matthias","last_name":"Freitag","full_name":"Freitag, Matthias"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","id":"171"},{"last_name":"Liebig","first_name":"Denise","full_name":"Liebig, Denise"},{"first_name":"Adrian Karl","last_name":"Hoffmann","full_name":"Hoffmann, Adrian Karl"},{"first_name":"Maximilian","last_name":"Rosin","full_name":"Rosin, Maximilian"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"last_name":"Hogan","first_name":"Conor","full_name":"Hogan, Conor"},{"last_name":"Glorius","first_name":"Frank","full_name":"Glorius, Frank"},{"first_name":"Norbert","last_name":"Esser","full_name":"Esser, Norbert"},{"full_name":"Dähne, Mario","first_name":"Mario","last_name":"Dähne"}],"publication_identifier":{"issn":["1755-4330","1755-4349"]},"year":"2021","status":"public","title":"Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon","publication_status":"published","date_updated":"2023-04-20T15:56:30Z","language":[{"iso":"eng"}],"_id":"24975","page":"828-835","user_id":"16199","doi":"10.1038/s41557-021-00721-2","citation":{"chicago":"Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” <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>.","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.","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>.","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>."},"publication":"Nature Chemistry","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"}],"date_created":"2021-09-24T07:49:54Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"type":"journal_article"},{"intvolume":"       104","article_type":"original","date_updated":"2023-04-21T11:15:30Z","publication_status":"published","author":[{"id":"77566","first_name":"Agnieszka L.","last_name":"Kozub","orcid":"https://orcid.org/0000-0001-6584-0201","full_name":"Kozub, Agnieszka L."},{"full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"title":"Polaronic enhancement of second-harmonic generation in lithium niobate","year":"2021","doi":"10.1103/PhysRevB.104.174110","language":[{"iso":"eng"}],"abstract":[{"text":"Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility χ(2) of lithium niobate (LiNbO3). Defect trapped polarons and bipolarons are found to strongly enhance the nonlinear susceptibility of the material, in particular if localized at NbV–VLi defect pairs. This is essentially a consequence of the polaronic excitation resulting in relaxation-induced gap states. The occupation of these levels leads to strongly enhanced χ(2) coefficients and allows for the spatial and transient modification of the second-harmonic generation of macroscopic samples.","lang":"eng"}],"publication":"Physical Review B","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"790"}],"type":"journal_article","date_created":"2021-08-16T19:09:46Z","file":[{"creator":"schindlm","description":"© 2021 American Physical Society","date_created":"2021-11-18T20:49:19Z","date_updated":"2021-11-18T20:49:19Z","relation":"main_file","access_level":"open_access","file_size":804012,"file_name":"PhysRevB.104.174110.pdf","title":"Polaronic enhancement of second-harmonic generation in lithium niobate","content_type":"application/pdf","file_id":"27577"}],"has_accepted_license":"1","status":"public","volume":104,"ddc":["530"],"user_id":"171","publisher":"American Physical Society","_id":"23418","page":"174110","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"}],"quality_controlled":"1","isi":"1","citation":{"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>","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} }","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>.","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>.","short":"A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.","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>","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>."},"file_date_updated":"2021-11-18T20:49:19Z","oa":"1","external_id":{"arxiv":["2106.01145"],"isi":["000720931400007"]}},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"type":"journal_article","keyword":["Computational Mathematics","General Chemistry"],"date_created":"2023-01-26T09:50:26Z","publication":"Journal of Computational Chemistry","issue":"6","doi":"10.1002/jcc.26801","language":[{"iso":"eng"}],"intvolume":"        43","date_updated":"2025-12-05T13:57:51Z","publication_status":"published","author":[{"full_name":"Jain, Mitisha","first_name":"Mitisha","last_name":"Jain"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"}],"publication_identifier":{"issn":["0192-8651","1096-987X"]},"year":"2021","title":"Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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>","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>.","short":"M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.","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>.","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>.","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>","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} }"},"volume":43,"user_id":"16199","publisher":"Wiley","_id":"40250","page":"413-420","status":"public"},{"project":[{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"citation":{"apa":"Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. G., &#38; Biktagirov, T. (2021). Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. <i>Nano Letters</i>, <i>21</i>(19), 8119–8125. <a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">https://doi.org/10.1021/acs.nanolett.1c02564</a>","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,” <i>Nano Letters</i>, vol. 21, no. 19, pp. 8119–8125, 2021, doi: <a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">10.1021/acs.nanolett.1c02564</a>.","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.” <i>Nano Letters</i> 21, no. 19 (2021): 8119–25. <a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">https://doi.org/10.1021/acs.nanolett.1c02564</a>.","short":"H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.","mla":"Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” <i>Nano Letters</i>, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:<a href=\"https://doi.org/10.1021/acs.nanolett.1c02564\">10.1021/acs.nanolett.1c02564</a>.","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. <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} }"},"status":"public","user_id":"16199","volume":21,"page":"8119-8125","_id":"29747","publisher":"American Chemical Society (ACS)","issue":"19","publication":"Nano Letters","type":"journal_article","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"date_created":"2022-02-03T15:33:41Z","publication_status":"published","date_updated":"2025-12-05T14:03:24Z","intvolume":"        21","title":"Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC","year":"2021","author":[{"full_name":"Jurgen von Bardeleben, Hans","first_name":"Hans","last_name":"Jurgen von Bardeleben"},{"last_name":"Cantin","first_name":"Jean-Louis","full_name":"Cantin, Jean-Louis"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"},{"full_name":"Biktagirov, Timur","first_name":"Timur","last_name":"Biktagirov","id":"65612"}],"publication_identifier":{"issn":["1530-6984","1530-6992"]},"doi":"10.1021/acs.nanolett.1c02564","language":[{"iso":"eng"}]},{"publication":"Physical Review B","date_created":"2022-02-03T15:39:59Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"27"}],"year":"2021","title":"Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Murzakhanov, F. 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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>.","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={<a href=\"https://doi.org/10.1103/physrevb.103.245203\">10.1103/physrevb.103.245203</a>}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Murzakhanov, F. F. and Yavkin, B. V. and Mamin, G. V. and Orlinskii, S. B. and von Bardeleben, H. J. and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2021}, pages={245203} }","ama":"Murzakhanov FF, Yavkin BV, Mamin GV, et al. Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. <i>Physical Review B</i>. 2021;103:245203. doi:<a href=\"https://doi.org/10.1103/physrevb.103.245203\">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>.","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>","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.","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>."},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","page":"245203","publisher":"American Physical Society (APS)","_id":"29749","user_id":"16199","volume":103},{"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"},{"name":"TRR 142","_id":"53"},{"_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"}],"_id":"22010","language":[{"iso":"eng"}],"page":"035303","volume":103,"user_id":"16199","doi":"10.1103/physrevb.103.035303","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Aldahhak, Hazem","first_name":"Hazem","last_name":"Aldahhak"},{"last_name":"Hogan","first_name":"Conor","full_name":"Hogan, Conor"},{"full_name":"Lindner, Susi","last_name":"Lindner","first_name":"Susi"},{"first_name":"Stephan","last_name":"Appelfeller","full_name":"Appelfeller, Stephan"},{"full_name":"Eisele, Holger","last_name":"Eisele","first_name":"Holger"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"first_name":"Mario","last_name":"Dähne","full_name":"Dähne, Mario"},{"id":"171","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"},{"last_name":"Franz","first_name":"Martin","full_name":"Franz, Martin"}],"year":"2021","title":"Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy","status":"public","intvolume":"       103","publication_status":"published","date_updated":"2025-12-05T13:58:37Z"},{"volume":2,"ddc":["530"],"user_id":"16199","_id":"19190","publisher":"American Physical Society","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000604206300002"]},"project":[{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"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"}],"quality_controlled":"1","isi":"1","citation":{"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>","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>."},"file_date_updated":"2020-10-02T07:37:24Z","doi":"10.1103/PhysRevResearch.2.043002","language":[{"iso":"eng"}],"article_number":"043002","intvolume":"         2","article_type":"original","date_updated":"2023-04-20T16:06:21Z","publication_status":"published","author":[{"id":"35251","full_name":"Schmidt, Falko","first_name":"Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528"},{"full_name":"Kozub, Agnieszka L.","last_name":"Kozub","orcid":"https://orcid.org/0000-0001-6584-0201","first_name":"Agnieszka L.","id":"77566"},{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"id":"13244","first_name":"Christof","last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","full_name":"Eigner, Christof"},{"id":"26263","full_name":"Silberhorn, Christine","first_name":"Christine","last_name":"Silberhorn"},{"full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno","id":"458"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171"}],"publication_identifier":{"eissn":["2643-1564"]},"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":[{"creator":"schindlm","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","file_size":1955183,"relation":"main_file","date_updated":"2020-10-02T07:37:24Z","file_id":"19843","content_type":"application/pdf","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","date_created":"2020-10-02T07:27:38Z","file_name":"PhysRevResearch.2.043002.pdf","access_level":"open_access"}],"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"},{"date_updated":"2023-04-20T16:07:15Z","publication_status":"published","status":"public","year":"2020","title":"Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures","author":[{"last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem"},{"first_name":"Paulina","last_name":"Powroźnik","full_name":"Powroźnik, Paulina"},{"full_name":"Pander, Piotr","first_name":"Piotr","last_name":"Pander"},{"full_name":"Jakubik, Wiesław","last_name":"Jakubik","first_name":"Wiesław"},{"full_name":"Dias, Fernando B.","first_name":"Fernando B.","last_name":"Dias"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X"},{"last_name":"Krzywiecki","first_name":"Maciej","full_name":"Krzywiecki, Maciej"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"doi":"10.1021/acs.jpcc.9b11116","user_id":"16199","page":"6090-6102","_id":"17066","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"}],"issue":"124","publication":"The Journal of Physical Chemistry C","citation":{"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>.","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>.","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.","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>.","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} }"},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"date_created":"2020-05-29T09:51:10Z"},{"status":"public","year":"2020","title":"Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits","author":[{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","id":"171"}],"publication_identifier":{"issn":["2643-1564"]},"publication_status":"published","date_updated":"2023-04-20T16:05:57Z","intvolume":"         2","language":[{"iso":"eng"}],"_id":"17069","user_id":"16199","doi":"10.1103/physrevresearch.2.022024","volume":2,"publication":"Physical Review Research","issue":"2","citation":{"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={<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>}, number={2}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. 2020;2(2). doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>","mla":"Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” <i>Physical Review Research</i>, vol. 2, no. 2, 2020, doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (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.” <i>Physical Review Research</i> 2, no. 2 (2020). <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>.","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,” <i>Physical Review Research</i>, vol. 2, no. 2, 2020, doi: <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","apa":"Biktagirov, T., Schmidt, W. G., &#38; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>, <i>2</i>(2). <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>"},"project":[{"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"}],"date_created":"2020-05-29T09:58:08Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}]},{"date_updated":"2023-04-20T16:08:20Z","publication_status":"published","title":"Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits","status":"public","year":"2020","publication_identifier":{"issn":["2643-1564"]},"author":[{"id":"65612","first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann"}],"doi":"10.1103/physrevresearch.2.022024","user_id":"16199","language":[{"iso":"eng"}],"_id":"19194","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"}],"publication":"Physical Review Research","citation":{"apa":"Biktagirov, T., Schmidt, W. G., &#38; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>","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,” <i>Physical Review Research</i>, 2020, doi: <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","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.” <i>Physical Review Research</i>, 2020. <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>.","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).","mla":"Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” <i>Physical Review Research</i>, 2020, doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. Published online 2020. doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>","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={<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }"},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"date_created":"2020-09-09T09:22:14Z"},{"doi":"10.1021/acs.langmuir.0c01154","user_id":"16199","page":"9099-9113","language":[{"iso":"eng"}],"_id":"19193","date_updated":"2023-04-20T16:08:01Z","publication_status":"published","year":"2020","title":"Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon","status":"public","author":[{"full_name":"Niederhausen, Jens","last_name":"Niederhausen","first_name":"Jens"},{"first_name":"Rowan W.","last_name":"MacQueen","full_name":"MacQueen, Rowan W."},{"full_name":"Lips, Klaus","first_name":"Klaus","last_name":"Lips"},{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","id":"171"}],"publication_identifier":{"issn":["0743-7463","1520-5827"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"date_created":"2020-09-09T09:18:57Z","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"}],"publication":"Langmuir","citation":{"mla":"Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” <i>Langmuir</i>, 2020, pp. 9099–113, doi:<a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>.","ama":"Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. <i>Langmuir</i>. Published online 2020:9099-9113. doi:<a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>","bibtex":"@article{Niederhausen_MacQueen_Lips_Aldahhak_Schmidt_Gerstmann_2020, title={Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon}, DOI={<a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>}, 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} }","apa":"Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., &#38; Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. <i>Langmuir</i>, 9099–9113. <a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">https://doi.org/10.1021/acs.langmuir.0c01154</a>","ieee":"J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” <i>Langmuir</i>, pp. 9099–9113, 2020, doi: <a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>.","short":"J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 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.” <i>Langmuir</i>, 2020, 9099–9113. <a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">https://doi.org/10.1021/acs.langmuir.0c01154</a>."}},{"date_updated":"2023-04-20T16:06:43Z","publication_status":"published","status":"public","year":"2020","title":"Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory","publication_identifier":{"issn":["2470-1343","2470-1343"]},"author":[{"last_name":"Krenz","first_name":"Marvin","full_name":"Krenz, Marvin","id":"52309"},{"last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"}],"doi":"10.1021/acsomega.0c03483","user_id":"16199","page":"24057-24063","_id":"19654","language":[{"iso":"eng"}],"project":[{"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"}],"publication":"ACS Omega","citation":{"ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” <i>ACS Omega</i>, pp. 24057–24063, 2020, doi: <a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>.","apa":"Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. <i>ACS Omega</i>, 24057–24063. <a href=\"https://doi.org/10.1021/acsomega.0c03483\">https://doi.org/10.1021/acsomega.0c03483</a>","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” <i>ACS Omega</i>, 2020, 24057–63. <a href=\"https://doi.org/10.1021/acsomega.0c03483\">https://doi.org/10.1021/acsomega.0c03483</a>.","mla":"Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” <i>ACS Omega</i>, 2020, pp. 24057–63, doi:<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>.","bibtex":"@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}, DOI={<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>}, journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2020}, pages={24057–24063} }","ama":"Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. <i>ACS Omega</i>. Published online 2020:24057-24063. doi:<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>"},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"date_created":"2020-09-24T11:10:47Z"},{"status":"public","_id":"40444","publisher":"American Physical Society (APS)","volume":101,"user_id":"16199","citation":{"mla":"von Bardeleben, H. J., et al. “Carbon Vacancy-Related Centers in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;mml:Mi&#62;C&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Silicon Carbide: Negative-&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mi&#62;U&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62; Properties and Structural Transformation.” <i>Physical Review B</i>, vol. 101, no. 18, 184108, American Physical Society (APS), 2020, doi:<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>.","ama":"von Bardeleben HJ, Rauls E, Gerstmann U. Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation. <i>Physical Review B</i>. 2020;101(18). doi:<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>","bibtex":"@article{von Bardeleben_Rauls_Gerstmann_2020, title={Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation}, volume={101}, DOI={<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>}, number={18184108}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={von Bardeleben, H. 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Gerstmann, “Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation,” <i>Physical Review B</i>, vol. 101, no. 18, Art. no. 184108, 2020, doi: <a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>.","chicago":"Bardeleben, H. J. von, E. 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