[{"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"}],"citation":{"mla":"Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” <i>Applied Physics A</i>, vol. 128, Springer Science and Business Media LLC, 2022, p. 480, doi:<a href=\"https://doi.org/10.1007/s00339-022-05577-y\">10.1007/s00339-022-05577-y</a>.","bibtex":"@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={<a href=\"https://doi.org/10.1007/s00339-022-05577-y\">10.1007/s00339-022-05577-y</a>}, journal={Applied Physics A}, publisher={Springer Science and Business Media LLC}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={480} }","ama":"Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate from ab initio molecular dynamics. <i>Applied Physics A</i>. 2022;128:480. doi:<a href=\"https://doi.org/10.1007/s00339-022-05577-y\">10.1007/s00339-022-05577-y</a>","ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” <i>Applied Physics A</i>, vol. 128, p. 480, 2022, doi: <a href=\"https://doi.org/10.1007/s00339-022-05577-y\">10.1007/s00339-022-05577-y</a>.","apa":"Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2022). Bound polaron formation in lithium niobate from ab initio molecular dynamics. <i>Applied Physics A</i>, <i>128</i>, 480. <a href=\"https://doi.org/10.1007/s00339-022-05577-y\">https://doi.org/10.1007/s00339-022-05577-y</a>","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” <i>Applied Physics A</i> 128 (2022): 480. <a href=\"https://doi.org/10.1007/s00339-022-05577-y\">https://doi.org/10.1007/s00339-022-05577-y</a>.","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480."},"status":"public","user_id":"171","volume":128,"page":"480","publisher":"Springer Science and Business Media LLC","_id":"37711","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title><jats:p>Polarons influence decisively the performance of lithium niobate for optical applications. In this work, the formation of (defect) bound polarons in lithium niobate is studied by ab initio molecular dynamics. The calculations show a broad scatter of polaron formation times. Rising temperature increases the share of trajectories with long formation times, which leads to an overall increase of the average formation time with temperature. However, even at elevated temperatures, the average formation time does not exceed the value of 100 femtoseconds, i.e., a value close to the time measured for free, i.e., self-trapped polarons. Analyzing individual trajectories, it is found that the time required for the structural relaxation of the polarons depends sensitively on the excitation of the lithium niobate high-frequency phonon modes and their phase relation.</jats:p>"}],"publication":"Applied Physics A","keyword":["General Materials Science","General Chemistry"],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"date_created":"2023-01-20T11:18:44Z","date_updated":"2023-04-21T11:06:37Z","publication_status":"published","intvolume":"       128","year":"2022","title":"Bound polaron formation in lithium niobate from ab initio molecular dynamics","author":[{"id":"52309","last_name":"Krenz","first_name":"Marvin","full_name":"Krenz, Marvin"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publication_identifier":{"issn":["0947-8396","1432-0630"]},"doi":"10.1007/s00339-022-05577-y","language":[{"iso":"eng"}]},{"citation":{"ieee":"W. G. Schmidt, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt, “Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction,” <i>Applied Physics A</i>, vol. 85, pp. 387–397, 2006, doi: <a href=\"https://doi.org/10.1007/s00339-006-3691-0\">10.1007/s00339-006-3691-0</a>.","apa":"Schmidt, W. G., Seino, K., Preuss, M., Hermann, A., Ortmann, F., &#38; Bechstedt, F. (2006). Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction. <i>Applied Physics A</i>, <i>85</i>, 387–397. <a href=\"https://doi.org/10.1007/s00339-006-3691-0\">https://doi.org/10.1007/s00339-006-3691-0</a>","chicago":"Schmidt, Wolf Gero, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt. “Organic Molecule Adsorption on Solid Surfaces: Chemical Bonding, Mutual Polarisation and Dispersion Interaction.” <i>Applied Physics A</i> 85 (2006): 387–97. <a href=\"https://doi.org/10.1007/s00339-006-3691-0\">https://doi.org/10.1007/s00339-006-3691-0</a>.","short":"W.G. Schmidt, K. Seino, M. Preuss, A. Hermann, F. Ortmann, F. Bechstedt, Applied Physics A 85 (2006) 387–397.","mla":"Schmidt, Wolf Gero, et al. “Organic Molecule Adsorption on Solid Surfaces: Chemical Bonding, Mutual Polarisation and Dispersion Interaction.” <i>Applied Physics A</i>, vol. 85, 2006, pp. 387–97, doi:<a href=\"https://doi.org/10.1007/s00339-006-3691-0\">10.1007/s00339-006-3691-0</a>.","bibtex":"@article{Schmidt_Seino_Preuss_Hermann_Ortmann_Bechstedt_2006, title={Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction}, volume={85}, DOI={<a href=\"https://doi.org/10.1007/s00339-006-3691-0\">10.1007/s00339-006-3691-0</a>}, journal={Applied Physics A}, author={Schmidt, Wolf Gero and Seino, K. and Preuss, M. and Hermann, A. and Ortmann, F. and Bechstedt, F.}, year={2006}, pages={387–397} }","ama":"Schmidt WG, Seino K, Preuss M, Hermann A, Ortmann F, Bechstedt F. Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction. <i>Applied Physics A</i>. 2006;85:387-397. doi:<a href=\"https://doi.org/10.1007/s00339-006-3691-0\">10.1007/s00339-006-3691-0</a>"},"publication":"Applied Physics A","date_created":"2019-10-09T10:51:04Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","publication_identifier":{"issn":["0947-8396","1432-0630"]},"author":[{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"last_name":"Seino","first_name":"K.","full_name":"Seino, K."},{"first_name":"M.","last_name":"Preuss","full_name":"Preuss, M."},{"first_name":"A.","last_name":"Hermann","full_name":"Hermann, A."},{"first_name":"F.","last_name":"Ortmann","full_name":"Ortmann, F."},{"last_name":"Bechstedt","first_name":"F.","full_name":"Bechstedt, F."}],"year":"2006","status":"public","title":"Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction","intvolume":"        85","date_updated":"2025-12-05T13:03:07Z","publication_status":"published","_id":"13686","language":[{"iso":"eng"}],"page":"387-397","volume":85,"doi":"10.1007/s00339-006-3691-0","user_id":"16199"},{"publication_identifier":{"issn":["0947-8396","1432-0630"]},"author":[{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"}],"title":"III-V compound semiconductor (001) surfaces","year":"2002","status":"public","intvolume":"        75","publication_status":"published","date_updated":"2025-12-16T07:19:27Z","language":[{"iso":"eng"}],"_id":"13739","page":"89-99","volume":75,"user_id":"16199","doi":"10.1007/s003390101058","citation":{"bibtex":"@article{Schmidt_2002, title={III-V compound semiconductor (001) surfaces}, volume={75}, DOI={<a href=\"https://doi.org/10.1007/s003390101058\">10.1007/s003390101058</a>}, journal={Applied Physics A: Materials Science &#38; Processing}, author={Schmidt, Wolf Gero}, year={2002}, pages={89–99} }","ama":"Schmidt WG. III-V compound semiconductor (001) surfaces. <i>Applied Physics A: Materials Science &#38; Processing</i>. 2002;75:89-99. doi:<a href=\"https://doi.org/10.1007/s003390101058\">10.1007/s003390101058</a>","short":"W.G. Schmidt, Applied Physics A: Materials Science &#38; Processing 75 (2002) 89–99.","chicago":"Schmidt, Wolf Gero. “III-V Compound Semiconductor (001) Surfaces.” <i>Applied Physics A: Materials Science &#38; Processing</i> 75 (2002): 89–99. <a href=\"https://doi.org/10.1007/s003390101058\">https://doi.org/10.1007/s003390101058</a>.","ieee":"W. G. Schmidt, “III-V compound semiconductor (001) surfaces,” <i>Applied Physics A: Materials Science &#38; Processing</i>, vol. 75, pp. 89–99, 2002, doi: <a href=\"https://doi.org/10.1007/s003390101058\">10.1007/s003390101058</a>.","apa":"Schmidt, W. G. (2002). III-V compound semiconductor (001) surfaces. <i>Applied Physics A: Materials Science &#38; Processing</i>, <i>75</i>, 89–99. <a href=\"https://doi.org/10.1007/s003390101058\">https://doi.org/10.1007/s003390101058</a>","mla":"Schmidt, Wolf Gero. “III-V Compound Semiconductor (001) Surfaces.” <i>Applied Physics A: Materials Science &#38; Processing</i>, vol. 75, 2002, pp. 89–99, doi:<a href=\"https://doi.org/10.1007/s003390101058\">10.1007/s003390101058</a>."},"publication":"Applied Physics A: Materials Science & Processing","date_created":"2019-10-09T13:35:56Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"type":"journal_article"},{"citation":{"chicago":"Vorflusev, V.P., Heinz-Siegfried Kitzerow, and V.G. Chigrinov. “Azimuthal Anchoring of Liquid Crystals at the Surface of Photo-Induced Anisotropic Films.” <i>Applied Physics A: Materials Science &#38;amp; Processing</i> 64, no. 6 (1997): 615–18. <a href=\"https://doi.org/10.1007/s003390050526\">https://doi.org/10.1007/s003390050526</a>.","short":"V.P. Vorflusev, H.-S. Kitzerow, V.G. Chigrinov, Applied Physics A: Materials Science &#38;amp; Processing 64 (1997) 615–618.","ieee":"V. P. Vorflusev, H.-S. Kitzerow, and V. G. Chigrinov, “Azimuthal anchoring of liquid crystals at the surface of photo-induced anisotropic films,” <i>Applied Physics A: Materials Science &#38;amp; Processing</i>, vol. 64, no. 6, pp. 615–618, 1997, doi: <a href=\"https://doi.org/10.1007/s003390050526\">10.1007/s003390050526</a>.","apa":"Vorflusev, V. P., Kitzerow, H.-S., &#38; Chigrinov, V. G. (1997). Azimuthal anchoring of liquid crystals at the surface of photo-induced anisotropic films. <i>Applied Physics A: Materials Science &#38;amp; Processing</i>, <i>64</i>(6), 615–618. <a href=\"https://doi.org/10.1007/s003390050526\">https://doi.org/10.1007/s003390050526</a>","bibtex":"@article{Vorflusev_Kitzerow_Chigrinov_1997, title={Azimuthal anchoring of liquid crystals at the surface of photo-induced anisotropic films}, volume={64}, DOI={<a href=\"https://doi.org/10.1007/s003390050526\">10.1007/s003390050526</a>}, number={6}, journal={Applied Physics A: Materials Science &#38;amp; Processing}, publisher={Springer Science and Business Media LLC}, author={Vorflusev, V.P. and Kitzerow, Heinz-Siegfried and Chigrinov, V.G.}, year={1997}, pages={615–618} }","ama":"Vorflusev VP, Kitzerow H-S, Chigrinov VG. Azimuthal anchoring of liquid crystals at the surface of photo-induced anisotropic films. <i>Applied Physics A: Materials Science &#38;amp; Processing</i>. 1997;64(6):615-618. doi:<a href=\"https://doi.org/10.1007/s003390050526\">10.1007/s003390050526</a>","mla":"Vorflusev, V. P., et al. “Azimuthal Anchoring of Liquid Crystals at the Surface of Photo-Induced Anisotropic Films.” <i>Applied Physics A: Materials Science &#38;amp; Processing</i>, vol. 64, no. 6, Springer Science and Business Media LLC, 1997, pp. 615–18, doi:<a href=\"https://doi.org/10.1007/s003390050526\">10.1007/s003390050526</a>."},"status":"public","page":"615-618","publisher":"Springer Science and Business Media LLC","_id":"40230","user_id":"254","volume":64,"issue":"6","publication":"Applied Physics A: Materials Science &amp; Processing","extern":"1","date_created":"2023-01-26T09:31:05Z","type":"journal_article","keyword":["General Materials Science","General Chemistry"],"department":[{"_id":"313"}],"year":"1997","title":"Azimuthal anchoring of liquid crystals at the surface of photo-induced anisotropic films","publication_identifier":{"issn":["0947-8396","1432-0630"]},"author":[{"full_name":"Vorflusev, V.P.","first_name":"V.P.","last_name":"Vorflusev"},{"id":"254","last_name":"Kitzerow","first_name":"Heinz-Siegfried","full_name":"Kitzerow, Heinz-Siegfried"},{"last_name":"Chigrinov","first_name":"V.G.","full_name":"Chigrinov, V.G."}],"publication_status":"published","date_updated":"2023-01-26T10:30:34Z","intvolume":"        64","language":[{"iso":"eng"}],"doi":"10.1007/s003390050526"},{"citation":{"ieee":"W. G. Schmidt, “(4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces,” <i>Applied Physics A: Materials Science &#38; Processing</i>, vol. 65, pp. 581–586, 1997, doi: <a href=\"https://doi.org/10.1007/s003390050625\">10.1007/s003390050625</a>.","apa":"Schmidt, W. G. (1997). (4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces. <i>Applied Physics A: Materials Science &#38; Processing</i>, <i>65</i>, 581–586. <a href=\"https://doi.org/10.1007/s003390050625\">https://doi.org/10.1007/s003390050625</a>","short":"W.G. Schmidt, Applied Physics A: Materials Science &#38; Processing 65 (1997) 581–586.","chicago":"Schmidt, Wolf Gero. “(4×2) and (2×4) Reconstructions of GaAs and InP(001) Surfaces.” <i>Applied Physics A: Materials Science &#38; Processing</i> 65 (1997): 581–86. <a href=\"https://doi.org/10.1007/s003390050625\">https://doi.org/10.1007/s003390050625</a>.","mla":"Schmidt, Wolf Gero. “(4×2) and (2×4) Reconstructions of GaAs and InP(001) Surfaces.” <i>Applied Physics A: Materials Science &#38; Processing</i>, vol. 65, 1997, pp. 581–86, doi:<a href=\"https://doi.org/10.1007/s003390050625\">10.1007/s003390050625</a>.","bibtex":"@article{Schmidt_1997, title={(4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces}, volume={65}, DOI={<a href=\"https://doi.org/10.1007/s003390050625\">10.1007/s003390050625</a>}, journal={Applied Physics A: Materials Science &#38; Processing}, author={Schmidt, Wolf Gero}, year={1997}, pages={581–586} }","ama":"Schmidt WG. (4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces. <i>Applied Physics A: Materials Science &#38; Processing</i>. 1997;65:581-586. doi:<a href=\"https://doi.org/10.1007/s003390050625\">10.1007/s003390050625</a>"},"publication":"Applied Physics A: Materials Science & Processing","date_created":"2019-10-10T15:13:52Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","author":[{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"}],"publication_identifier":{"issn":["0947-8396","1432-0630"]},"status":"public","title":"(4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces","year":"1997","intvolume":"        65","date_updated":"2025-12-05T13:25:35Z","publication_status":"published","language":[{"iso":"eng"}],"_id":"13775","funded_apc":"1","page":"581-586","volume":65,"doi":"10.1007/s003390050625","user_id":"16199"}]