[{"publication_identifier":{"issn":["0192-8651","1096-987X"]},"publication_status":"published","issue":"6","year":"2021","intvolume":"        43","page":"413-420","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>","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>.","short":"M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.","bibtex":"@article{Jain_Gerstmann_Schmidt_Aldahhak_2021, title={Adatom mediated adsorption of            &#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} }","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>.","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>.","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>"},"publisher":"Wiley","date_updated":"2025-12-05T13:57:51Z","volume":43,"author":[{"last_name":"Jain","full_name":"Jain, Mitisha","first_name":"Mitisha"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"}],"date_created":"2023-01-26T09:50:26Z","title":"Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)","doi":"10.1002/jcc.26801","publication":"Journal of Computational Chemistry","type":"journal_article","status":"public","_id":"40250","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"user_id":"16199","keyword":["Computational Mathematics","General Chemistry"],"language":[{"iso":"eng"}]},{"publisher":"American Chemical Society (ACS)","date_updated":"2025-12-05T14:03:24Z","volume":21,"date_created":"2022-02-03T15:33:41Z","author":[{"first_name":"Hans","full_name":"Jurgen von Bardeleben, Hans","last_name":"Jurgen von Bardeleben"},{"last_name":"Cantin","full_name":"Cantin, Jean-Louis","first_name":"Jean-Louis"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Timur","id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov"}],"title":"Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC","doi":"10.1021/acs.nanolett.1c02564","publication_identifier":{"issn":["1530-6984","1530-6992"]},"publication_status":"published","issue":"19","year":"2021","page":"8119-8125","intvolume":"        21","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. <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>","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>.","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>.","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>","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>.","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} }"},"_id":"29747","project":[{"_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"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"user_id":"16199","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"language":[{"iso":"eng"}],"publication":"Nano Letters","type":"journal_article","status":"public"},{"status":"public","type":"journal_article","publication":"Physical Review B","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"27"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"29749","citation":{"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>.","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>.","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>","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} }","mla":"Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” <i>Physical Review B</i>, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:<a href=\"https://doi.org/10.1103/physrevb.103.245203\">10.1103/physrevb.103.245203</a>.","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.","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>"},"intvolume":"       103","page":"245203","year":"2021","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.103.245203","title":"Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC","date_created":"2022-02-03T15:39:59Z","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"},{"last_name":"Orlinskii","full_name":"Orlinskii, S. B.","first_name":"S. B."},{"first_name":"H. J.","last_name":"von Bardeleben","full_name":"von Bardeleben, H. J."},{"last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612","first_name":"Timur"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"full_name":"Soltamov, V. A.","last_name":"Soltamov","first_name":"V. A."}],"volume":103,"publisher":"American Physical Society (APS)","date_updated":"2025-12-05T14:02:11Z"},{"publication":"Physical Review B","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"user_id":"16199","_id":"22010","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"language":[{"iso":"eng"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","intvolume":"       103","page":"035303","citation":{"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>.","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>.","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>","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>","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>.","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} }","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."},"year":"2021","volume":103,"date_created":"2021-05-06T12:53:14Z","author":[{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"full_name":"Hogan, Conor","last_name":"Hogan","first_name":"Conor"},{"last_name":"Lindner","full_name":"Lindner, Susi","first_name":"Susi"},{"last_name":"Appelfeller","full_name":"Appelfeller, Stephan","first_name":"Stephan"},{"first_name":"Holger","last_name":"Eisele","full_name":"Eisele, Holger"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"last_name":"Dähne","full_name":"Dähne, Mario","first_name":"Mario"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Martin","full_name":"Franz, Martin","last_name":"Franz"}],"date_updated":"2025-12-05T13:58:37Z","doi":"10.1103/physrevb.103.035303","title":"Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy"},{"year":"2020","issue":"4","quality_controlled":"1","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","date_created":"2020-09-09T09:35:21Z","publisher":"American Physical Society","file":[{"relation":"main_file","date_created":"2020-10-02T07:27:38Z","date_updated":"2020-10-02T07:37:24Z","file_id":"19843","access_level":"open_access","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","content_type":"application/pdf","creator":"schindlm","file_name":"PhysRevResearch.2.043002.pdf","file_size":1955183}],"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","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000604206300002"]},"citation":{"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>.","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>.","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>","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>","short":"F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","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} }","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>."},"intvolume":"         2","publication_status":"published","publication_identifier":{"eissn":["2643-1564"]},"has_accepted_license":"1","doi":"10.1103/PhysRevResearch.2.043002","author":[{"first_name":"Falko","orcid":"0000-0002-5071-5528","last_name":"Schmidt","id":"35251","full_name":"Schmidt, Falko"},{"first_name":"Agnieszka L.","last_name":"Kozub","orcid":"https://orcid.org/0000-0001-6584-0201","id":"77566","full_name":"Kozub, Agnieszka L."},{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","id":"13244","full_name":"Eigner, Christof","first_name":"Christof"},{"full_name":"Silberhorn, Christine","id":"26263","last_name":"Silberhorn","first_name":"Christine"},{"id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"}],"volume":2,"date_updated":"2023-04-20T16:06:21Z","oa":"1","status":"public","type":"journal_article","file_date_updated":"2020-10-02T07:37:24Z","isi":"1","article_type":"original","article_number":"043002","user_id":"16199","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"project":[{"name":"TRR 142","_id":"53"},{"_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"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"19190"},{"status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","_id":"17066","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"}],"page":"6090-6102","citation":{"ama":"Aldahhak H, Powroźnik P, Pander P, et al. 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Rauls, and Uwe 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> 101, no. 18 (2020). <a href=\"https://doi.org/10.1103/physrevb.101.184108\">https://doi.org/10.1103/physrevb.101.184108</a>.","ieee":"H. J. von Bardeleben, E. Rauls, and U. 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>.","short":"H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).","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. J. and Rauls, E. and Gerstmann, Uwe}, year={2020} }","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>.","apa":"von Bardeleben, H. J., Rauls, E., &#38; Gerstmann, U. (2020). 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>, <i>101</i>(18), Article 184108. <a href=\"https://doi.org/10.1103/physrevb.101.184108\">https://doi.org/10.1103/physrevb.101.184108</a>"},"intvolume":"       101","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.101.184108","date_updated":"2023-04-20T16:11:11Z","author":[{"last_name":"von Bardeleben","full_name":"von Bardeleben, H. J.","first_name":"H. J."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"}],"volume":101,"publication":"Physical Review B","language":[{"iso":"eng"}],"year":"2020","issue":"18","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","publisher":"American Physical Society (APS)","date_created":"2023-01-26T16:09:47Z"},{"status":"public","abstract":[{"lang":"eng","text":"<p>EPR spectroscopy reveals the universality class and dynamic effects of the [NH<sub>4</sub>][Zn(HCOO)<sub>3</sub>] hybrid formate framework.</p>"}],"type":"journal_article","publication":"Physical Chemistry Chemical Physics","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"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"}],"_id":"17070","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. <i>Physical Chemistry Chemical Physics</i>. 2020;22:8513-8521. doi:<a href=\"https://doi.org/10.1039/d0cp01612h\">10.1039/d0cp01612h</a>","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.” <i>Physical Chemistry Chemical Physics</i> 22 (2020): 8513–21. <a href=\"https://doi.org/10.1039/d0cp01612h\">https://doi.org/10.1039/d0cp01612h</a>.","ieee":"M. Navickas <i>et al.</i>, “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” <i>Physical Chemistry Chemical Physics</i>, vol. 22, pp. 8513–8521, 2020, doi: <a href=\"https://doi.org/10.1039/d0cp01612h\">10.1039/d0cp01612h</a>.","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={<a href=\"https://doi.org/10.1039/d0cp01612h\">10.1039/d0cp01612h</a>}, 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} }","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.” <i>Physical Chemistry Chemical Physics</i>, vol. 22, 2020, pp. 8513–21, doi:<a href=\"https://doi.org/10.1039/d0cp01612h\">10.1039/d0cp01612h</a>.","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.","apa":"Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., &#38; Šimėnas, M. (2020). 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Schmidt, Physical Review Letters 124 (2020).","mla":"Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” <i>Physical Review Letters</i>, vol. 124, no. 14, 2020, doi:<a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>.","bibtex":"@article{Braun_Neufeld_Gerstmann_Sanna_Plaickner_Speiser_Esser_Schmidt_2020, title={Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces}, volume={124}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>}, number={14}, journal={Physical Review Letters}, author={Braun, Christian and Neufeld, Sergej and Gerstmann, Uwe and Sanna, S. and Plaickner, J. and Speiser, E. and Esser, N. and Schmidt, Wolf Gero}, year={2020} }","ama":"Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. <i>Physical Review Letters</i>. 2020;124(14). doi:<a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>","chicago":"Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” <i>Physical Review Letters</i> 124, no. 14 (2020). <a href=\"https://doi.org/10.1103/physrevlett.124.146802\">https://doi.org/10.1103/physrevlett.124.146802</a>.","ieee":"C. Braun <i>et al.</i>, “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,” <i>Physical Review Letters</i>, vol. 124, no. 14, 2020, doi: <a href=\"https://doi.org/10.1103/physrevlett.124.146802\">10.1103/physrevlett.124.146802</a>."},"intvolume":"       124","year":"2020","date_created":"2020-05-29T09:54:43Z","author":[{"last_name":"Braun","full_name":"Braun, Christian","first_name":"Christian"},{"first_name":"Sergej","last_name":"Neufeld","id":"23261","full_name":"Neufeld, Sergej"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"first_name":"J.","last_name":"Plaickner","full_name":"Plaickner, J."},{"full_name":"Speiser, E.","last_name":"Speiser","first_name":"E."},{"full_name":"Esser, N.","last_name":"Esser","first_name":"N."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"volume":124,"date_updated":"2025-12-05T13:59:21Z","doi":"10.1103/physrevlett.124.146802","title":"Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces","type":"journal_article","publication":"Physical Review Letters","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"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":"17068","language":[{"iso":"eng"}]},{"status":"public","type":"journal_article","publication":"The Journal of Chemical Physics","language":[{"iso":"eng"}],"user_id":"40778","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13294","citation":{"apa":"Cho, F. H., Peng, Z., Biktagirov, T., Gerstmann, U., &#38; Takahashi, S. (2019). Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation. <i>The Journal of Chemical Physics</i>, <i>150</i>(13), 134702. <a href=\"https://doi.org/10.1063/1.5085351\">https://doi.org/10.1063/1.5085351</a>","short":"F.H. Cho, Z. Peng, T. Biktagirov, U. Gerstmann, S. Takahashi, The Journal of Chemical Physics 150 (2019) 134702.","bibtex":"@article{Cho_Peng_Biktagirov_Gerstmann_Takahashi_2019, title={Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation}, volume={150}, DOI={<a href=\"https://doi.org/10.1063/1.5085351\">10.1063/1.5085351</a>}, number={13}, journal={The Journal of Chemical Physics}, author={Cho, F. H. and Peng, Z. and Biktagirov, T. and Gerstmann, Uwe and Takahashi, S.}, year={2019}, pages={134702} }","mla":"Cho, F. H., et al. “Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation.” <i>The Journal of Chemical Physics</i>, vol. 150, no. 13, 2019, p. 134702, doi:<a href=\"https://doi.org/10.1063/1.5085351\">10.1063/1.5085351</a>.","ieee":"F. H. Cho, Z. Peng, T. Biktagirov, U. Gerstmann, and S. Takahashi, “Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation,” <i>The Journal of Chemical Physics</i>, vol. 150, no. 13, p. 134702, 2019.","chicago":"Cho, F. H., Z. Peng, T. Biktagirov, Uwe Gerstmann, and S. Takahashi. “Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation.” <i>The Journal of Chemical Physics</i> 150, no. 13 (2019): 134702. <a href=\"https://doi.org/10.1063/1.5085351\">https://doi.org/10.1063/1.5085351</a>.","ama":"Cho FH, Peng Z, Biktagirov T, Gerstmann U, Takahashi S. Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation. <i>The Journal of Chemical Physics</i>. 2019;150(13):134702. doi:<a href=\"https://doi.org/10.1063/1.5085351\">10.1063/1.5085351</a>"},"intvolume":"       150","page":"134702","year":"2019","issue":"13","doi":"10.1063/1.5085351","title":"Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation","date_created":"2019-09-19T07:19:13Z","author":[{"full_name":"Cho, F. H.","last_name":"Cho","first_name":"F. H."},{"last_name":"Peng","full_name":"Peng, Z.","first_name":"Z."},{"first_name":"T.","full_name":"Biktagirov, T.","last_name":"Biktagirov"},{"first_name":"Uwe","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"first_name":"S.","last_name":"Takahashi","full_name":"Takahashi, S."}],"volume":150,"date_updated":"2022-01-06T06:51:32Z"},{"doi":"10.1063/1.5053158","title":"Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study","volume":7,"date_created":"2019-09-19T07:23:23Z","author":[{"first_name":"Hans Jürgen","last_name":"von Bardeleben","full_name":"von Bardeleben, Hans Jürgen"},{"full_name":"Zhou, Shengqiang","last_name":"Zhou","first_name":"Shengqiang"},{"last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Dmitry","last_name":"Skachkov","full_name":"Skachkov, Dmitry"},{"first_name":"Walter R. L.","full_name":"Lambrecht, Walter R. L.","last_name":"Lambrecht"},{"last_name":"Ho","full_name":"Ho, Quoc Duy","first_name":"Quoc Duy"},{"first_name":"Peter","full_name":"Deák, Peter","last_name":"Deák"}],"date_updated":"2022-01-06T06:51:32Z","intvolume":"         7","citation":{"mla":"von Bardeleben, Hans Jürgen, et al. “Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study.” <i>APL Materials</i>, vol. 7, 022521, 2019, doi:<a href=\"https://doi.org/10.1063/1.5053158\">10.1063/1.5053158</a>.","bibtex":"@article{von Bardeleben_Zhou_Gerstmann_Skachkov_Lambrecht_Ho_Deák_2019, title={Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study}, volume={7}, DOI={<a href=\"https://doi.org/10.1063/1.5053158\">10.1063/1.5053158</a>}, number={022521}, journal={APL Materials}, author={von Bardeleben, Hans Jürgen and Zhou, Shengqiang and Gerstmann, Uwe and Skachkov, Dmitry and Lambrecht, Walter R. L. and Ho, Quoc Duy and Deák, Peter}, year={2019} }","short":"H.J. von Bardeleben, S. Zhou, U. Gerstmann, D. Skachkov, W.R.L. Lambrecht, Q.D. Ho, P. Deák, APL Materials 7 (2019).","apa":"von Bardeleben, H. J., Zhou, S., Gerstmann, U., Skachkov, D., Lambrecht, W. R. L., Ho, Q. D., &#38; Deák, P. (2019). Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study. <i>APL Materials</i>, <i>7</i>. <a href=\"https://doi.org/10.1063/1.5053158\">https://doi.org/10.1063/1.5053158</a>","ama":"von Bardeleben HJ, Zhou S, Gerstmann U, et al. Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study. <i>APL Materials</i>. 2019;7. doi:<a href=\"https://doi.org/10.1063/1.5053158\">10.1063/1.5053158</a>","ieee":"H. J. von Bardeleben <i>et al.</i>, “Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study,” <i>APL Materials</i>, vol. 7, 2019.","chicago":"Bardeleben, Hans Jürgen von, Shengqiang Zhou, Uwe Gerstmann, Dmitry Skachkov, Walter R. L. Lambrecht, Quoc Duy Ho, and Peter Deák. “Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study.” <i>APL Materials</i> 7 (2019). <a href=\"https://doi.org/10.1063/1.5053158\">https://doi.org/10.1063/1.5053158</a>."},"year":"2019","publication_status":"published","language":[{"iso":"eng"}],"article_number":"022521","user_id":"40778","_id":"13295","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication":"APL Materials","type":"journal_article"},{"title":"Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy","publisher":"American Physical Society (APS)","date_created":"2022-02-03T15:26:06Z","year":"2019","issue":"15","language":[{"iso":"eng"}],"publication":"Physical Review B","doi":"10.1103/physrevb.99.155107","date_updated":"2023-04-20T14:22:46Z","volume":99,"author":[{"full_name":"Nicholson, C. W.","last_name":"Nicholson","first_name":"C. W."},{"last_name":"Puppin","full_name":"Puppin, M.","first_name":"M."},{"first_name":"A.","last_name":"Lücke","full_name":"Lücke, A."},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"first_name":"Marvin","last_name":"Krenz","full_name":"Krenz, Marvin","id":"52309"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"L.","last_name":"Rettig","full_name":"Rettig, L."},{"last_name":"Ernstorfer","full_name":"Ernstorfer, R.","first_name":"R."},{"full_name":"Wolf, M.","last_name":"Wolf","first_name":"M."}],"intvolume":"        99","citation":{"ama":"Nicholson CW, Puppin M, Lücke A, et al. Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy. <i>Physical Review B</i>. 2019;99(15). doi:<a href=\"https://doi.org/10.1103/physrevb.99.155107\">10.1103/physrevb.99.155107</a>","chicago":"Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” <i>Physical Review B</i> 99, no. 15 (2019). <a href=\"https://doi.org/10.1103/physrevb.99.155107\">https://doi.org/10.1103/physrevb.99.155107</a>.","ieee":"C. W. Nicholson <i>et al.</i>, “Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy,” <i>Physical Review B</i>, vol. 99, no. 15, Art. no. 155107, 2019, doi: <a href=\"https://doi.org/10.1103/physrevb.99.155107\">10.1103/physrevb.99.155107</a>.","apa":"Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt, W. G., Rettig, L., Ernstorfer, R., &#38; Wolf, M. (2019). Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy. <i>Physical Review B</i>, <i>99</i>(15), Article 155107. <a href=\"https://doi.org/10.1103/physrevb.99.155107\">https://doi.org/10.1103/physrevb.99.155107</a>","bibtex":"@article{Nicholson_Puppin_Lücke_Gerstmann_Krenz_Schmidt_Rettig_Ernstorfer_Wolf_2019, title={Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy}, volume={99}, DOI={<a href=\"https://doi.org/10.1103/physrevb.99.155107\">10.1103/physrevb.99.155107</a>}, number={15155107}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Nicholson, C. W. and Puppin, M. and Lücke, A. and Gerstmann, Uwe and Krenz, Marvin and Schmidt, Wolf Gero and Rettig, L. and Ernstorfer, R. and Wolf, M.}, year={2019} }","short":"C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).","mla":"Nicholson, C. W., et al. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” <i>Physical Review B</i>, vol. 99, no. 15, 155107, American Physical Society (APS), 2019, doi:<a href=\"https://doi.org/10.1103/physrevb.99.155107\">10.1103/physrevb.99.155107</a>."},"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","article_number":"155107","_id":"29746","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"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","status":"public","type":"journal_article"},{"article_type":"original","isi":"1","file_date_updated":"2020-08-30T14:29:27Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13365","user_id":"171","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"status":"public","type":"journal_article","doi":"10.1088/2515-7639/ab29ba","oa":"1","date_updated":"2023-04-21T11:36:12Z","author":[{"first_name":"Sergej","last_name":"Neufeld","id":"23261","full_name":"Neufeld, Sergej"},{"first_name":"Adriana","full_name":"Bocchini, Adriana","id":"58349","last_name":"Bocchini","orcid":"https://orcid.org/0000-0002-2134-3075"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"volume":2,"citation":{"ama":"Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>. 2019;2:045003. doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>","ieee":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” <i>Journal of Physics: Materials</i>, vol. 2, p. 045003, 2019, doi: <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","chicago":"Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i> 2 (2019): 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>.","apa":"Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>, <i>2</i>, 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>","bibtex":"@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2019}, pages={045003} }","mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i>, vol. 2, IOP Publishing, 2019, p. 045003, doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","short":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003."},"intvolume":"         2","page":"045003","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2515-7639"]},"ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000560410300003"]},"abstract":[{"lang":"eng","text":"The KTiOPO4 (KTP) band structure and dielectric function are calculated on various levels of theory starting from density-functional calculations. Within the independent-particle approximation an electronic transport gap of 2.97 eV is obtained that widens to about 5.23 eV when quasiparticle effects are included using the GW approximation. The optical response is shown to be strongly anisotropic due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii) their anisotropic distribution along the [001] and [100] directions. In addition, excitonic effects are very important: The solution of the Bethe–Salpeter equation indicates exciton binding energies of the order of 1.5 eV. Calculations that include both quasiparticle and excitonic effects are in good agreement with the measured reflectivity."}],"file":[{"date_updated":"2020-08-30T14:29:27Z","date_created":"2020-08-28T09:07:18Z","creator":"schindlm","file_size":1481174,"description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","file_name":"Neufeld_2019_J._Phys._Mater._2_045003.pdf","access_level":"open_access","file_id":"18535","content_type":"application/pdf","relation":"main_file"}],"license":"https://creativecommons.org/licenses/by/3.0/","publication":"Journal of Physics: Materials","title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","publisher":"IOP Publishing","date_created":"2019-09-19T14:34:16Z","year":"2019","quality_controlled":"1"}]