We report a combined experiment-theory study on low energy vibrational modes in fluorescence spectra of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) molecules.
author: - first_name: A. full_name: Paulheim, A. last_name: Paulheim - first_name: C. full_name: Marquardt, C. last_name: Marquardt - first_name: M. full_name: Sokolowski, M. last_name: Sokolowski - first_name: M. full_name: Hochheim, M. last_name: Hochheim - first_name: T. full_name: Bredow, T. last_name: Bredow - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: E. full_name: Rauls, E. last_name: Rauls - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Paulheim A, Marquardt C, Sokolowski M, et al. Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics. 2016;18:32891-32902. doi:10.1039/c6cp05661j apa: Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H., Rauls, E., & Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902. https://doi.org/10.1039/c6cp05661j bibtex: '@article{Paulheim_Marquardt_Sokolowski_Hochheim_Bredow_Aldahhak_Rauls_Schmidt_2016, title={Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces}, volume={18}, DOI={10.1039/c6cp05661j}, journal={Physical Chemistry Chemical Physics}, author={Paulheim, A. and Marquardt, C. and Sokolowski, M. and Hochheim, M. and Bredow, T. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}, year={2016}, pages={32891–32902} }' chicago: 'Paulheim, A., C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics 18 (2016): 32891–902. https://doi.org/10.1039/c6cp05661j.' ieee: 'A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016, doi: 10.1039/c6cp05661j.' mla: Paulheim, A., et al. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics, vol. 18, 2016, pp. 32891–902, doi:10.1039/c6cp05661j. short: A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics 18 (2016) 32891–32902. date_created: 2019-10-14T14:27:22Z date_updated: 2025-12-16T07:54:18Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1039/c6cp05661j funded_apc: '1' intvolume: ' 18' language: - iso: eng page: 32891-32902 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published status: public title: Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces type: journal_article user_id: '16199' volume: 18 year: '2016' ... --- _id: '13816' author: - first_name: Han Woong full_name: Yeom, Han Woong last_name: Yeom - first_name: Deok Mahn full_name: Oh, Deok Mahn last_name: Oh - first_name: Stefan full_name: Wippermann, Stefan last_name: Wippermann - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Yeom HW, Oh DM, Wippermann S, Schmidt WG. Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano. 2016;10:810-814. doi:10.1021/acsnano.5b05925 apa: Yeom, H. W., Oh, D. M., Wippermann, S., & Schmidt, W. G. (2016). Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano, 10, 810–814. https://doi.org/10.1021/acsnano.5b05925 bibtex: '@article{Yeom_Oh_Wippermann_Schmidt_2016, title={Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array}, volume={10}, DOI={10.1021/acsnano.5b05925}, journal={ACS Nano}, author={Yeom, Han Woong and Oh, Deok Mahn and Wippermann, Stefan and Schmidt, Wolf Gero}, year={2016}, pages={810–814} }' chicago: 'Yeom, Han Woong, Deok Mahn Oh, Stefan Wippermann, and Wolf Gero Schmidt. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.” ACS Nano 10 (2016): 810–14. https://doi.org/10.1021/acsnano.5b05925.' ieee: 'H. W. Yeom, D. M. Oh, S. Wippermann, and W. G. Schmidt, “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array,” ACS Nano, vol. 10, pp. 810–814, 2016, doi: 10.1021/acsnano.5b05925.' mla: Yeom, Han Woong, et al. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.” ACS Nano, vol. 10, 2016, pp. 810–14, doi:10.1021/acsnano.5b05925. short: H.W. Yeom, D.M. Oh, S. Wippermann, W.G. Schmidt, ACS Nano 10 (2016) 810–814. date_created: 2019-10-14T14:30:19Z date_updated: 2025-12-16T07:53:48Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1021/acsnano.5b05925 funded_apc: '1' intvolume: ' 10' language: - iso: eng page: 810-814 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: ACS Nano publication_identifier: issn: - 1936-0851 - 1936-086X publication_status: published status: public title: Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array type: journal_article user_id: '16199' volume: 10 year: '2016' ... --- _id: '23965' author: - first_name: M. full_name: Piper, M. last_name: Piper - first_name: A. full_name: Zibart, A. last_name: Zibart - first_name: J.M. full_name: Tran, J.M. last_name: Tran - first_name: E.Y. full_name: Kenig, E.Y. last_name: Kenig citation: ama: Piper M, Zibart A, Tran JM, Kenig EY. Numerical investigation of turbulent forced convection heat transfer in pillow plates. International Journal of Heat and Mass Transfer. 2015:516-527. doi:10.1016/j.ijheatmasstransfer.2015.11.014 apa: Piper, M., Zibart, A., Tran, J. M., & Kenig, E. Y. (2015). Numerical investigation of turbulent forced convection heat transfer in pillow plates. International Journal of Heat and Mass Transfer, 516–527. https://doi.org/10.1016/j.ijheatmasstransfer.2015.11.014 bibtex: '@article{Piper_Zibart_Tran_Kenig_2015, title={Numerical investigation of turbulent forced convection heat transfer in pillow plates}, DOI={10.1016/j.ijheatmasstransfer.2015.11.014}, journal={International Journal of Heat and Mass Transfer}, author={Piper, M. and Zibart, A. and Tran, J.M. and Kenig, E.Y.}, year={2015}, pages={516–527} }' chicago: Piper, M., A. Zibart, J.M. Tran, and E.Y. Kenig. “Numerical Investigation of Turbulent Forced Convection Heat Transfer in Pillow Plates.” International Journal of Heat and Mass Transfer, 2015, 516–27. https://doi.org/10.1016/j.ijheatmasstransfer.2015.11.014. ieee: M. Piper, A. Zibart, J. M. Tran, and E. Y. Kenig, “Numerical investigation of turbulent forced convection heat transfer in pillow plates,” International Journal of Heat and Mass Transfer, pp. 516–527, 2015. mla: Piper, M., et al. “Numerical Investigation of Turbulent Forced Convection Heat Transfer in Pillow Plates.” International Journal of Heat and Mass Transfer, 2015, pp. 516–27, doi:10.1016/j.ijheatmasstransfer.2015.11.014. short: M. Piper, A. Zibart, J.M. Tran, E.Y. Kenig, International Journal of Heat and Mass Transfer (2015) 516–527. date_created: 2021-09-08T10:40:47Z date_updated: 2022-01-06T06:56:04Z department: - _id: '145' doi: 10.1016/j.ijheatmasstransfer.2015.11.014 language: - iso: eng page: 516-527 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: International Journal of Heat and Mass Transfer publication_identifier: issn: - 0017-9310 publication_status: published status: public title: Numerical investigation of turbulent forced convection heat transfer in pillow plates type: journal_article user_id: '11029' year: '2015' ... --- _id: '23974' author: - first_name: Alexander full_name: Zibart, Alexander id: '11029' last_name: Zibart - first_name: Rositsa full_name: Cherkezova, Rositsa last_name: Cherkezova - first_name: 'Heiko ' full_name: 'Figge, Heiko ' last_name: Figge - first_name: Eugeny full_name: Kenig, Eugeny id: '665' last_name: Kenig citation: ama: 'Zibart A, Cherkezova R, Figge H, Kenig E. Optimierung der Kühlung eines On-Board-Ladegeräts für elektrisch betriebene Kraftfahrzeuge mithilfe der CFD-Methoden. In: ; 2015. doi:10.1002/cite.201550048' apa: Zibart, A., Cherkezova, R., Figge, H., & Kenig, E. (2015). Optimierung der Kühlung eines On-Board-Ladegeräts für elektrisch betriebene Kraftfahrzeuge mithilfe der CFD-Methoden. Presented at the Jahrestreffen der ProcessNet-Fachgemeinschaft Fluiddynamik und Trenntechnik, Bamberg. https://doi.org/10.1002/cite.201550048 bibtex: '@inproceedings{Zibart_Cherkezova_Figge_Kenig_2015, title={Optimierung der Kühlung eines On-Board-Ladegeräts für elektrisch betriebene Kraftfahrzeuge mithilfe der CFD-Methoden}, DOI={10.1002/cite.201550048}, author={Zibart, Alexander and Cherkezova, Rositsa and Figge, Heiko and Kenig, Eugeny}, year={2015} }' chicago: Zibart, Alexander, Rositsa Cherkezova, Heiko Figge, and Eugeny Kenig. “Optimierung Der Kühlung Eines On-Board-Ladegeräts Für Elektrisch Betriebene Kraftfahrzeuge Mithilfe Der CFD-Methoden,” 2015. https://doi.org/10.1002/cite.201550048. ieee: A. Zibart, R. Cherkezova, H. Figge, and E. Kenig, “Optimierung der Kühlung eines On-Board-Ladegeräts für elektrisch betriebene Kraftfahrzeuge mithilfe der CFD-Methoden,” presented at the Jahrestreffen der ProcessNet-Fachgemeinschaft Fluiddynamik und Trenntechnik, Bamberg, 2015. mla: Zibart, Alexander, et al. Optimierung Der Kühlung Eines On-Board-Ladegeräts Für Elektrisch Betriebene Kraftfahrzeuge Mithilfe Der CFD-Methoden. 2015, doi:10.1002/cite.201550048. short: 'A. Zibart, R. Cherkezova, H. Figge, E. Kenig, in: 2015.' conference: location: Bamberg name: Jahrestreffen der ProcessNet-Fachgemeinschaft Fluiddynamik und Trenntechnik date_created: 2021-09-08T11:15:32Z date_updated: 2022-01-06T06:56:04Z department: - _id: '9' - _id: '145' doi: 10.1002/cite.201550048 language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing status: public title: Optimierung der Kühlung eines On-Board-Ladegeräts für elektrisch betriebene Kraftfahrzeuge mithilfe der CFD-Methoden type: conference_abstract user_id: '11029' year: '2015' ... --- _id: '16136' author: - first_name: C. full_name: Reuter, C. last_name: Reuter - first_name: Thomas full_name: Tröster, Thomas id: '553' last_name: Tröster - first_name: C. full_name: Lauter, C. last_name: Lauter citation: ama: 'Reuter C, Tröster T, Lauter C. Kennwertermittlung an Faserverbundkunststoffen für Crashsimulationen mit dem FE-Solver LS-Dyna. In: Verlag Stahleisen GmbH; 2015:127-132.' apa: 'Reuter, C., Tröster, T., & Lauter, C. (2015). Kennwertermittlung an Faserverbundkunststoffen für Crashsimulationen mit dem FE-Solver LS-Dyna (pp. 127–132). Presented at the Tagung Werkstoffprüfung 2015, Tagung Werkstoffprüfung 2015, Bad Neuenahr: Verlag Stahleisen GmbH.' bibtex: '@inproceedings{Reuter_Tröster_Lauter_2015, title={Kennwertermittlung an Faserverbundkunststoffen für Crashsimulationen mit dem FE-Solver LS-Dyna}, publisher={Verlag Stahleisen GmbH}, author={Reuter, C. and Tröster, Thomas and Lauter, C.}, year={2015}, pages={127–132} }' chicago: Reuter, C., Thomas Tröster, and C. Lauter. “Kennwertermittlung an Faserverbundkunststoffen für Crashsimulationen mit dem FE-Solver LS-Dyna,” 127–32. Verlag Stahleisen GmbH, 2015. ieee: C. Reuter, T. Tröster, and C. Lauter, “Kennwertermittlung an Faserverbundkunststoffen für Crashsimulationen mit dem FE-Solver LS-Dyna,” presented at the Tagung Werkstoffprüfung 2015, Tagung Werkstoffprüfung 2015, Bad Neuenahr, 2015, pp. 127–132. mla: Reuter, C., et al. Kennwertermittlung an Faserverbundkunststoffen für Crashsimulationen mit dem FE-Solver LS-Dyna. Verlag Stahleisen GmbH, 2015, pp. 127–32. short: 'C. Reuter, T. Tröster, C. Lauter, in: Verlag Stahleisen GmbH, 2015, pp. 127–132.' conference: end_date: 2015-12-04 location: Tagung Werkstoffprüfung 2015, Bad Neuenahr name: Tagung Werkstoffprüfung 2015 start_date: 2015-12-03 date_created: 2020-02-27T15:36:25Z date_updated: 2022-01-06T06:52:44Z department: - _id: '9' - _id: '321' - _id: '149' language: - iso: ger page: 127-132 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publisher: Verlag Stahleisen GmbH status: public title: Kennwertermittlung an Faserverbundkunststoffen für Crashsimulationen mit dem FE-Solver LS-Dyna type: conference user_id: '72008' year: '2015' ... --- _id: '16331' author: - first_name: Claudia full_name: Wilfer, Claudia last_name: Wilfer - first_name: Patricia full_name: Liebhäuser, Patricia last_name: Liebhäuser - first_name: Alexander full_name: Hoffmann, Alexander last_name: Hoffmann - first_name: Hannes full_name: Erdmann, Hannes last_name: Erdmann - first_name: Oleg full_name: Grossmann, Oleg last_name: Grossmann - first_name: Leander full_name: Runtsch, Leander last_name: Runtsch - first_name: Eva full_name: Paffenholz, Eva last_name: Paffenholz - first_name: Rahel full_name: Schepper, Rahel last_name: Schepper - first_name: Regina full_name: Dick, Regina last_name: Dick - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer - first_name: Maximilian full_name: Dürr, Maximilian last_name: Dürr - first_name: Ivana full_name: Ivanović-Burmazović, Ivana last_name: Ivanović-Burmazović - first_name: Sonja full_name: Herres-Pawlis, Sonja last_name: Herres-Pawlis citation: ama: Wilfer C, Liebhäuser P, Hoffmann A, et al. Efficient Biomimetic Hydroxylation Catalysis with a Bis(pyrazolyl)imidazolylmethane Copper Peroxide Complex. Chemistry - A European Journal. 2015:17639-17649. doi:10.1002/chem.201501685 apa: Wilfer, C., Liebhäuser, P., Hoffmann, A., Erdmann, H., Grossmann, O., Runtsch, L., … Herres-Pawlis, S. (2015). Efficient Biomimetic Hydroxylation Catalysis with a Bis(pyrazolyl)imidazolylmethane Copper Peroxide Complex. Chemistry - A European Journal, 17639–17649. https://doi.org/10.1002/chem.201501685 bibtex: '@article{Wilfer_Liebhäuser_Hoffmann_Erdmann_Grossmann_Runtsch_Paffenholz_Schepper_Dick_Bauer_et al._2015, title={Efficient Biomimetic Hydroxylation Catalysis with a Bis(pyrazolyl)imidazolylmethane Copper Peroxide Complex}, DOI={10.1002/chem.201501685}, journal={Chemistry - A European Journal}, author={Wilfer, Claudia and Liebhäuser, Patricia and Hoffmann, Alexander and Erdmann, Hannes and Grossmann, Oleg and Runtsch, Leander and Paffenholz, Eva and Schepper, Rahel and Dick, Regina and Bauer, Matthias and et al.}, year={2015}, pages={17639–17649} }' chicago: Wilfer, Claudia, Patricia Liebhäuser, Alexander Hoffmann, Hannes Erdmann, Oleg Grossmann, Leander Runtsch, Eva Paffenholz, et al. “Efficient Biomimetic Hydroxylation Catalysis with a Bis(Pyrazolyl)Imidazolylmethane Copper Peroxide Complex.” Chemistry - A European Journal, 2015, 17639–49. https://doi.org/10.1002/chem.201501685. ieee: C. Wilfer et al., “Efficient Biomimetic Hydroxylation Catalysis with a Bis(pyrazolyl)imidazolylmethane Copper Peroxide Complex,” Chemistry - A European Journal, pp. 17639–17649, 2015. mla: Wilfer, Claudia, et al. “Efficient Biomimetic Hydroxylation Catalysis with a Bis(Pyrazolyl)Imidazolylmethane Copper Peroxide Complex.” Chemistry - A European Journal, 2015, pp. 17639–49, doi:10.1002/chem.201501685. short: C. Wilfer, P. Liebhäuser, A. Hoffmann, H. Erdmann, O. Grossmann, L. Runtsch, E. Paffenholz, R. Schepper, R. Dick, M. Bauer, M. Dürr, I. Ivanović-Burmazović, S. Herres-Pawlis, Chemistry - A European Journal (2015) 17639–17649. date_created: 2020-03-23T12:54:49Z date_updated: 2022-01-06T06:52:49Z department: - _id: '35' - _id: '306' doi: 10.1002/chem.201501685 language: - iso: eng page: 17639-17649 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Chemistry - A European Journal publication_identifier: issn: - 0947-6539 publication_status: published status: public title: Efficient Biomimetic Hydroxylation Catalysis with a Bis(pyrazolyl)imidazolylmethane Copper Peroxide Complex type: journal_article user_id: '54038' year: '2015' ... --- _id: '13153' author: - first_name: Tobias full_name: Graf, Tobias last_name: Graf - first_name: Marco full_name: Platzner, Marco id: '398' last_name: Platzner citation: ama: 'Graf T, Platzner M. Adaptive Playouts in Monte-Carlo Tree Search with Policy-Gradient Reinforcement Learning. In: Advances in Computer Games: 14th International Conference, ACG 2015, Leiden, The Netherlands, July 1-3, 2015, Revised Selected Papers. Springer International Publishing; 2015:1-11. doi:10.1007/978-3-319-27992-3_1' apa: 'Graf, T., & Platzner, M. (2015). Adaptive Playouts in Monte-Carlo Tree Search with Policy-Gradient Reinforcement Learning. In Advances in Computer Games: 14th International Conference, ACG 2015, Leiden, The Netherlands, July 1-3, 2015, Revised Selected Papers (pp. 1–11). Springer International Publishing. https://doi.org/10.1007/978-3-319-27992-3_1' bibtex: '@inproceedings{Graf_Platzner_2015, title={Adaptive Playouts in Monte-Carlo Tree Search with Policy-Gradient Reinforcement Learning}, DOI={10.1007/978-3-319-27992-3_1}, booktitle={Advances in Computer Games: 14th International Conference, ACG 2015, Leiden, The Netherlands, July 1-3, 2015, Revised Selected Papers}, publisher={Springer International Publishing}, author={Graf, Tobias and Platzner, Marco}, year={2015}, pages={1–11} }' chicago: 'Graf, Tobias, and Marco Platzner. “Adaptive Playouts in Monte-Carlo Tree Search with Policy-Gradient Reinforcement Learning.” In Advances in Computer Games: 14th International Conference, ACG 2015, Leiden, The Netherlands, July 1-3, 2015, Revised Selected Papers, 1–11. Springer International Publishing, 2015. https://doi.org/10.1007/978-3-319-27992-3_1.' ieee: 'T. Graf and M. Platzner, “Adaptive Playouts in Monte-Carlo Tree Search with Policy-Gradient Reinforcement Learning,” in Advances in Computer Games: 14th International Conference, ACG 2015, Leiden, The Netherlands, July 1-3, 2015, Revised Selected Papers, 2015, pp. 1–11.' mla: 'Graf, Tobias, and Marco Platzner. “Adaptive Playouts in Monte-Carlo Tree Search with Policy-Gradient Reinforcement Learning.” Advances in Computer Games: 14th International Conference, ACG 2015, Leiden, The Netherlands, July 1-3, 2015, Revised Selected Papers, Springer International Publishing, 2015, pp. 1–11, doi:10.1007/978-3-319-27992-3_1.' short: 'T. Graf, M. Platzner, in: Advances in Computer Games: 14th International Conference, ACG 2015, Leiden, The Netherlands, July 1-3, 2015, Revised Selected Papers, Springer International Publishing, 2015, pp. 1–11.' date_created: 2019-09-09T09:07:46Z date_updated: 2022-01-06T06:51:29Z department: - _id: '78' doi: 10.1007/978-3-319-27992-3_1 language: - iso: eng page: 1-11 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Advances in Computer Games: 14th International Conference, ACG 2015, Leiden, The Netherlands, July 1-3, 2015, Revised Selected Papers' publisher: Springer International Publishing status: public title: Adaptive Playouts in Monte-Carlo Tree Search with Policy-Gradient Reinforcement Learning type: conference user_id: '40778' year: '2015' ... --- _id: '13199' author: - first_name: Win full_name: Nuding, Win last_name: Nuding - first_name: Andreas full_name: Klümper, Andreas last_name: Klümper - first_name: Ara full_name: Sedrakyan, Ara last_name: Sedrakyan citation: ama: 'Nuding W, Klümper A, Sedrakyan A. Localization Length Index and Subleading Corrections in a Chalker-Coddington Model: A Numerical Study. Physical Review B. 2015;91:115107. doi:10.1103/PhysRevB.91.115107' apa: 'Nuding, W., Klümper, A., & Sedrakyan, A. (2015). Localization Length Index and Subleading Corrections in a Chalker-Coddington Model: A Numerical Study. Physical Review B, 91, 115107. https://doi.org/10.1103/PhysRevB.91.115107' bibtex: '@article{Nuding_Klümper_Sedrakyan_2015, title={Localization Length Index and Subleading Corrections in a Chalker-Coddington Model: A Numerical Study}, volume={91}, DOI={10.1103/PhysRevB.91.115107}, journal={Physical Review B}, author={Nuding, Win and Klümper, Andreas and Sedrakyan, Ara}, year={2015}, pages={115107} }' chicago: 'Nuding, Win, Andreas Klümper, and Ara Sedrakyan. “Localization Length Index and Subleading Corrections in a Chalker-Coddington Model: A Numerical Study.” Physical Review B 91 (2015): 115107. https://doi.org/10.1103/PhysRevB.91.115107.' ieee: 'W. Nuding, A. Klümper, and A. Sedrakyan, “Localization Length Index and Subleading Corrections in a Chalker-Coddington Model: A Numerical Study,” Physical Review B, vol. 91, p. 115107, 2015.' mla: 'Nuding, Win, et al. “Localization Length Index and Subleading Corrections in a Chalker-Coddington Model: A Numerical Study.” Physical Review B, vol. 91, 2015, p. 115107, doi:10.1103/PhysRevB.91.115107.' short: W. Nuding, A. Klümper, A. Sedrakyan, Physical Review B 91 (2015) 115107. date_created: 2019-09-13T07:04:00Z date_updated: 2022-01-06T06:51:30Z doi: 10.1103/PhysRevB.91.115107 intvolume: ' 91' language: - iso: eng page: '115107' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B status: public title: 'Localization Length Index and Subleading Corrections in a Chalker-Coddington Model: A Numerical Study' type: journal_article user_id: '40778' volume: 91 year: '2015' ... --- _id: '10027' author: - first_name: M. full_name: Landmann, M. last_name: Landmann - first_name: E. full_name: Rauls, E. last_name: Rauls - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: M. D. full_name: Neumann, M. D. last_name: Neumann - first_name: E. full_name: Speiser, E. last_name: Speiser - first_name: N. full_name: Esser, N. last_name: Esser citation: ama: 'Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. 2015. doi:10.1103/physrevb.91.035302' apa: 'Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., & Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. https://doi.org/10.1103/physrevb.91.035302' bibtex: '@article{Landmann_Rauls_Schmidt_Neumann_Speiser_Esser_2015, title={GaNm-plane: Atomic structure, surface bands, and optical response}, DOI={10.1103/physrevb.91.035302}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Neumann, M. D. and Speiser, E. and Esser, N.}, year={2015} }' chicago: 'Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B, 2015. https://doi.org/10.1103/physrevb.91.035302.' ieee: 'M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, 2015.' mla: 'Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B, 2015, doi:10.1103/physrevb.91.035302.' short: M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B (2015). date_created: 2019-05-29T07:58:04Z date_updated: 2022-01-06T06:50:26Z department: - _id: '15' doi: 10.1103/physrevb.91.035302 language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 publication: Physical Review B publication_identifier: issn: - 1098-0121 - 1550-235X publication_status: published status: public title: 'GaNm-plane: Atomic structure, surface bands, and optical response' type: journal_article user_id: '16199' year: '2015' ... --- _id: '10029' author: - first_name: Christian full_name: Braun, Christian id: '28675' last_name: Braun orcid: 0000-0002-3224-2683 - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Braun C, Sanna S, Schmidt WG. Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. The Journal of Physical Chemistry C. 2015:9342-9346. doi:10.1021/acs.jpcc.5b00894 apa: Braun, C., Sanna, S., & Schmidt, W. G. (2015). Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. The Journal of Physical Chemistry C, 9342–9346. https://doi.org/10.1021/acs.jpcc.5b00894 bibtex: '@article{Braun_Sanna_Schmidt_2015, title={Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces}, DOI={10.1021/acs.jpcc.5b00894}, journal={The Journal of Physical Chemistry C}, author={Braun, Christian and Sanna, Simone and Schmidt, Wolf Gero}, year={2015}, pages={9342–9346} }' chicago: Braun, Christian, Simone Sanna, and Wolf Gero Schmidt. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” The Journal of Physical Chemistry C, 2015, 9342–46. https://doi.org/10.1021/acs.jpcc.5b00894. ieee: C. Braun, S. Sanna, and W. G. Schmidt, “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces,” The Journal of Physical Chemistry C, pp. 9342–9346, 2015. mla: Braun, Christian, et al. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” The Journal of Physical Chemistry C, 2015, pp. 9342–46, doi:10.1021/acs.jpcc.5b00894. short: C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015) 9342–9346. date_created: 2019-05-29T08:37:53Z date_updated: 2022-01-06T06:50:26Z department: - _id: '15' doi: 10.1021/acs.jpcc.5b00894 funded_apc: '1' language: - iso: eng page: 9342-9346 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published status: public title: Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces type: journal_article user_id: '16199' year: '2015' ... --- _id: '10031' author: - first_name: Yanlu full_name: Li, Yanlu last_name: Li - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Simone full_name: Sanna, Simone last_name: Sanna citation: ama: Li Y, Schmidt WG, Sanna S. Defect complexes in congruentLiNbO3and their optical signatures. Physical Review B. 2015. doi:10.1103/physrevb.91.174106 apa: Li, Y., Schmidt, W. G., & Sanna, S. (2015). Defect complexes in congruentLiNbO3and their optical signatures. Physical Review B. https://doi.org/10.1103/physrevb.91.174106 bibtex: '@article{Li_Schmidt_Sanna_2015, title={Defect complexes in congruentLiNbO3and their optical signatures}, DOI={10.1103/physrevb.91.174106}, journal={Physical Review B}, author={Li, Yanlu and Schmidt, Wolf Gero and Sanna, Simone}, year={2015} }' chicago: Li, Yanlu, Wolf Gero Schmidt, and Simone Sanna. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” Physical Review B, 2015. https://doi.org/10.1103/physrevb.91.174106. ieee: Y. Li, W. G. Schmidt, and S. Sanna, “Defect complexes in congruentLiNbO3and their optical signatures,” Physical Review B, 2015. mla: Li, Yanlu, et al. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” Physical Review B, 2015, doi:10.1103/physrevb.91.174106. short: Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015). date_created: 2019-05-29T08:42:52Z date_updated: 2022-01-06T06:50:27Z department: - _id: '15' doi: 10.1103/physrevb.91.174106 language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 publication: Physical Review B publication_identifier: issn: - 1098-0121 - 1550-235X publication_status: published status: public title: Defect complexes in congruentLiNbO3and their optical signatures type: journal_article user_id: '16199' year: '2015' ... --- _id: '10033' author: - first_name: S. full_name: Sanna, S. last_name: Sanna - first_name: C. full_name: Dues, C. last_name: Dues - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Sanna S, Dues C, Schmidt WG. Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science. 2015:145-150. doi:10.1016/j.commatsci.2015.03.025 apa: Sanna, S., Dues, C., & Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science, 145–150. https://doi.org/10.1016/j.commatsci.2015.03.025 bibtex: '@article{Sanna_Dues_Schmidt_2015, title={Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles}, DOI={10.1016/j.commatsci.2015.03.025}, journal={Computational Materials Science}, author={Sanna, S. and Dues, C. and Schmidt, Wolf Gero}, year={2015}, pages={145–150} }' chicago: Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, 2015, 145–50. https://doi.org/10.1016/j.commatsci.2015.03.025. ieee: S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, pp. 145–150, 2015. mla: Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, 2015, pp. 145–50, doi:10.1016/j.commatsci.2015.03.025. short: S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150. date_created: 2019-05-29T08:50:16Z date_updated: 2022-01-06T06:50:27Z department: - _id: '15' doi: 10.1016/j.commatsci.2015.03.025 language: - iso: eng page: 145-150 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 publication: Computational Materials Science publication_identifier: issn: - 0927-0256 publication_status: published status: public title: Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles type: journal_article user_id: '16199' year: '2015' ... --- _id: '4332' abstract: - lang: eng text: LiTaO3 and LiNbO3 crystals are investigated here in a combined experimental and theoretical study that uses Raman spectroscopy in a complete set of scattering geometries and corresponding density-functional theory calculations to provide microscopic information on their vibrational properties. The Raman scattering efficiency is computed from first principles in order to univocally assign the measured Raman peaks to the calculated eigenvectors. Measured and calculated Raman spectra are shown to be in qualitative agreement and confirm the mode assignment by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)], thus finally settling a long debate. While the two crystals show rather similar vibrational properties overall, the E-TO9 mode is markedly different in the two oxides. The deviations are explained by a different anion-cation bond type in LiTaO3 and LiNbO3 crystals. article_type: original author: - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: Michael full_name: Rüsing, Michael id: '22501' last_name: Rüsing orcid: 0000-0003-4682-4577 - first_name: Gerhard full_name: Berth, Gerhard id: '53' last_name: Berth - first_name: Artur full_name: Zrenner, Artur id: '606' last_name: Zrenner orcid: 0000-0002-5190-0944 - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Sanna S, Neufeld S, Rüsing M, Berth G, Zrenner A, Schmidt WG. Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. Physical Review B. 2015;91(22). doi:10.1103/physrevb.91.224302 apa: Sanna, S., Neufeld, S., Rüsing, M., Berth, G., Zrenner, A., & Schmidt, W. G. (2015). Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. Physical Review B, 91(22). https://doi.org/10.1103/physrevb.91.224302 bibtex: '@article{Sanna_Neufeld_Rüsing_Berth_Zrenner_Schmidt_2015, title={Raman scattering efficiency in LiTaO3 and LiNbO3 crystals}, volume={91}, DOI={10.1103/physrevb.91.224302}, number={22}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Sanna, Simone and Neufeld, Sergej and Rüsing, Michael and Berth, Gerhard and Zrenner, Artur and Schmidt, Wolf Gero}, year={2015} }' chicago: Sanna, Simone, Sergej Neufeld, Michael Rüsing, Gerhard Berth, Artur Zrenner, and Wolf Gero Schmidt. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” Physical Review B 91, no. 22 (2015). https://doi.org/10.1103/physrevb.91.224302. ieee: 'S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt, “Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” Physical Review B, vol. 91, no. 22, 2015, doi: 10.1103/physrevb.91.224302.' mla: Sanna, Simone, et al. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” Physical Review B, vol. 91, no. 22, American Physical Society (APS), 2015, doi:10.1103/physrevb.91.224302. short: S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015). date_created: 2018-08-30T13:51:38Z date_updated: 2023-10-11T07:25:58Z department: - _id: '15' - _id: '230' doi: 10.1103/physrevb.91.224302 funded_apc: '1' intvolume: ' 91' issue: '22' language: - iso: eng project: - _id: '53' grant_number: '231447078' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '68' grant_number: '231447078' name: TRR 142 - Subproject B3 - _id: '69' grant_number: '231447078' name: TRR 142 - Subproject B4 - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review B publication_identifier: issn: - 1098-0121 - 1550-235X publication_status: published publisher: American Physical Society (APS) status: public title: Raman scattering efficiency in LiTaO3 and LiNbO3 crystals type: journal_article user_id: '22501' volume: 91 year: '2015' ... --- _id: '13935' abstract: - lang: eng text: Recently, a new class of nonlinear systems was introduced, in which the self-trapping of fundamental and vortical localized modes in space of dimension D is supported by cubic self-repulsion with a strength growing as a function of the distance from the center, r, at any rate faster that rD. These systems support robust 2D and 3D modes which either do not exist or are unstable in other nonlinear systems. Here we demonstrate a possibility to create solitary vortices in this setting by applying a phase-imprinting torque to the ground state. Initially, a strong torque completely destroys the ground state. However, contrary to usual systems, where the destruction is irreversible, the present ones demonstrate a rapid restabilization and the creation of one or several shifted vortices orbiting the center. For the sake of comparison, we show analytically that, in the linear system with a 3D trapping potential, the action of a torque on the ground state is inefficient and creates only even-vorticity states with a small probability. article_number: '9420' author: - first_name: Rodislav full_name: Driben, Rodislav last_name: Driben - first_name: Torsten full_name: Meier, Torsten id: '344' last_name: Meier orcid: 0000-0001-8864-2072 - first_name: Boris A. full_name: Malomed, Boris A. last_name: Malomed citation: ama: Driben R, Meier T, Malomed BA. Creation of vortices by torque in multidimensional media with inhomogeneous defocusing nonlinearity. Scientific Reports. 2015;5. doi:10.1038/srep09420 apa: Driben, R., Meier, T., & Malomed, B. A. (2015). Creation of vortices by torque in multidimensional media with inhomogeneous defocusing nonlinearity. Scientific Reports, 5, Article 9420. https://doi.org/10.1038/srep09420 bibtex: '@article{Driben_Meier_Malomed_2015, title={Creation of vortices by torque in multidimensional media with inhomogeneous defocusing nonlinearity}, volume={5}, DOI={10.1038/srep09420}, number={9420}, journal={Scientific Reports}, author={Driben, Rodislav and Meier, Torsten and Malomed, Boris A.}, year={2015} }' chicago: Driben, Rodislav, Torsten Meier, and Boris A. Malomed. “Creation of Vortices by Torque in Multidimensional Media with Inhomogeneous Defocusing Nonlinearity.” Scientific Reports 5 (2015). https://doi.org/10.1038/srep09420. ieee: 'R. Driben, T. Meier, and B. A. Malomed, “Creation of vortices by torque in multidimensional media with inhomogeneous defocusing nonlinearity,” Scientific Reports, vol. 5, Art. no. 9420, 2015, doi: 10.1038/srep09420.' mla: Driben, Rodislav, et al. “Creation of Vortices by Torque in Multidimensional Media with Inhomogeneous Defocusing Nonlinearity.” Scientific Reports, vol. 5, 9420, 2015, doi:10.1038/srep09420. short: R. Driben, T. Meier, B.A. Malomed, Scientific Reports 5 (2015). date_created: 2019-10-18T10:55:40Z date_updated: 2023-04-16T21:38:58Z department: - _id: '15' - _id: '170' - _id: '293' - _id: '230' doi: 10.1038/srep09420 funded_apc: '1' intvolume: ' 5' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Scientific Reports publication_identifier: issn: - 2045-2322 publication_status: published status: public title: Creation of vortices by torque in multidimensional media with inhomogeneous defocusing nonlinearity type: journal_article user_id: '49063' volume: 5 year: '2015' ... --- _id: '22950' article_number: 93611U author: - first_name: Reinold full_name: Podzimski, Reinold last_name: Podzimski - first_name: Huynh T. full_name: Duc, Huynh T. last_name: Duc - first_name: Torsten full_name: Meier, Torsten id: '344' last_name: Meier orcid: 0000-0001-8864-2072 citation: ama: 'Podzimski R, Duc HT, Meier T. Time-domain calculations of shift currents in bulk GaAs. In: Betz M, Elezzabi AY, Tsen K-T, eds. SPIE Proceedings Vol. 9361: Ultrafast Phenomena and Nanophotonics XIX. Vol 9361. SPIE Proceedings. SPIE; 2015. doi:10.1117/12.2078123' apa: 'Podzimski, R., Duc, H. T., & Meier, T. (2015). Time-domain calculations of shift currents in bulk GaAs. In M. Betz, A. Y. Elezzabi, & K.-T. Tsen (Eds.), SPIE Proceedings Vol. 9361: Ultrafast Phenomena and Nanophotonics XIX (No. 93611U; Vol. 9361). SPIE. https://doi.org/10.1117/12.2078123' bibtex: '@inproceedings{Podzimski_Duc_Meier_2015, series={SPIE Proceedings}, title={Time-domain calculations of shift currents in bulk GaAs}, volume={9361}, DOI={10.1117/12.2078123}, number={93611U}, booktitle={SPIE Proceedings Vol. 9361: Ultrafast Phenomena and Nanophotonics XIX}, publisher={SPIE}, author={Podzimski, Reinold and Duc, Huynh T. and Meier, Torsten}, editor={Betz, Markus and Elezzabi, Abdulhakem Y. and Tsen, Kong-Thon}, year={2015}, collection={SPIE Proceedings} }' chicago: 'Podzimski, Reinold, Huynh T. Duc, and Torsten Meier. “Time-Domain Calculations of Shift Currents in Bulk GaAs.” In SPIE Proceedings Vol. 9361: Ultrafast Phenomena and Nanophotonics XIX, edited by Markus Betz, Abdulhakem Y. Elezzabi, and Kong-Thon Tsen, Vol. 9361. SPIE Proceedings. SPIE, 2015. https://doi.org/10.1117/12.2078123.' ieee: 'R. Podzimski, H. T. Duc, and T. Meier, “Time-domain calculations of shift currents in bulk GaAs,” in SPIE Proceedings Vol. 9361: Ultrafast Phenomena and Nanophotonics XIX, 2015, vol. 9361, doi: 10.1117/12.2078123.' mla: 'Podzimski, Reinold, et al. “Time-Domain Calculations of Shift Currents in Bulk GaAs.” SPIE Proceedings Vol. 9361: Ultrafast Phenomena and Nanophotonics XIX, edited by Markus Betz et al., vol. 9361, 93611U, SPIE, 2015, doi:10.1117/12.2078123.' short: 'R. Podzimski, H.T. Duc, T. Meier, in: M. Betz, A.Y. Elezzabi, K.-T. Tsen (Eds.), SPIE Proceedings Vol. 9361: Ultrafast Phenomena and Nanophotonics XIX, SPIE, 2015.' date_created: 2021-08-06T08:54:36Z date_updated: 2023-04-16T21:42:04Z department: - _id: '15' - _id: '170' - _id: '293' - _id: '230' doi: 10.1117/12.2078123 editor: - first_name: Markus full_name: Betz, Markus last_name: Betz - first_name: Abdulhakem Y. full_name: Elezzabi, Abdulhakem Y. last_name: Elezzabi - first_name: Kong-Thon full_name: Tsen, Kong-Thon last_name: Tsen intvolume: ' 9361' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 'SPIE Proceedings Vol. 9361: Ultrafast Phenomena and Nanophotonics XIX' publication_status: published publisher: SPIE series_title: SPIE Proceedings status: public title: Time-domain calculations of shift currents in bulk GaAs type: conference user_id: '49063' volume: 9361 year: '2015' ... --- _id: '10030' abstract: - lang: eng text: The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches from the continuum of acoustic and lower optical phonon states. This result leads to specific heat capacites in close agreement with experimental measurements in the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence on the phonon wave vectors, especially near Γ. Integrated over all phonon modes, our results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements. article_number: '385402' article_type: original author: - first_name: Michael full_name: Friedrich, Michael last_name: Friedrich - first_name: Arthur full_name: Riefer, Arthur last_name: Riefer - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X citation: ama: 'Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter. 2015;27(38). doi:10.1088/0953-8984/27/38/385402' apa: 'Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter, 27(38), Article 385402. https://doi.org/10.1088/0953-8984/27/38/385402' bibtex: '@article{Friedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title={Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory}, volume={27}, DOI={10.1088/0953-8984/27/38/385402}, number={38385402}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Michael and Riefer, Arthur and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2015} }' chicago: 'Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter 27, no. 38 (2015). https://doi.org/10.1088/0953-8984/27/38/385402.' ieee: 'M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, Art. no. 385402, 2015, doi: 10.1088/0953-8984/27/38/385402.' mla: 'Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:10.1088/0953-8984/27/38/385402.' short: 'M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).' date_created: 2019-05-29T08:41:18Z date_updated: 2025-12-05T10:00:42Z ddc: - '530' department: - _id: '295' - _id: '296' - _id: '230' - _id: '429' - _id: '15' - _id: '35' - _id: '27' doi: 10.1088/0953-8984/27/38/385402 external_id: isi: - '000362549700004' pmid: - '26337951' file: - access_level: closed content_type: application/pdf creator: schindlm date_created: 2020-08-28T14:24:23Z date_updated: 2020-08-30T14:46:56Z description: © 2015 IOP Publishing Ltd file_id: '18578' file_name: Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf file_size: 1793430 relation: main_file title: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory file_date_updated: 2020-08-30T14:46:56Z has_accepted_license: '1' intvolume: ' 27' isi: '1' issue: '38' language: - iso: eng pmid: '1' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Journal of Physics: Condensed Matter' publication_identifier: eissn: - 1361-648X issn: - 0953-8984 publication_status: published publisher: IOP Publishing quality_controlled: '1' status: public title: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory type: journal_article user_id: '16199' volume: 27 year: '2015' ... --- _id: '13493' author: - first_name: Stefan full_name: Müllegger, Stefan last_name: Müllegger - first_name: Eva full_name: Rauls, Eva last_name: Rauls - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Stefano full_name: Tebi, Stefano last_name: Tebi - first_name: Giulia full_name: Serrano, Giulia last_name: Serrano - first_name: Stefan full_name: Wiespointner-Baumgarthuber, Stefan last_name: Wiespointner-Baumgarthuber - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Reinhold full_name: Koch, Reinhold last_name: Koch citation: ama: Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B. 2015;92(22). doi:10.1103/physrevb.92.220418 apa: Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S., Schmidt, W. G., & Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B, 92(22). https://doi.org/10.1103/physrevb.92.220418 bibtex: '@article{Müllegger_Rauls_Gerstmann_Tebi_Serrano_Wiespointner-Baumgarthuber_Schmidt_Koch_2015, title={Mechanism for nuclear and electron spin excitation by radio frequency current}, volume={92}, DOI={10.1103/physrevb.92.220418}, number={22}, journal={Physical Review B}, author={Müllegger, Stefan and Rauls, Eva and Gerstmann, Uwe and Tebi, Stefano and Serrano, Giulia and Wiespointner-Baumgarthuber, Stefan and Schmidt, Wolf Gero and Koch, Reinhold}, year={2015} }' chicago: Müllegger, Stefan, Eva Rauls, Uwe Gerstmann, Stefano Tebi, Giulia Serrano, Stefan Wiespointner-Baumgarthuber, Wolf Gero Schmidt, and Reinhold Koch. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B 92, no. 22 (2015). https://doi.org/10.1103/physrevb.92.220418. ieee: 'S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015, doi: 10.1103/physrevb.92.220418.' mla: Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B, vol. 92, no. 22, 2015, doi:10.1103/physrevb.92.220418. short: S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. Koch, Physical Review B 92 (2015). date_created: 2019-09-30T12:31:01Z date_updated: 2025-12-05T10:20:23Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '790' - _id: '230' - _id: '27' doi: 10.1103/physrevb.92.220418 intvolume: ' 92' issue: '22' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 1098-0121 - 1550-235X publication_status: published status: public title: Mechanism for nuclear and electron spin excitation by radio frequency current type: journal_article user_id: '16199' volume: 92 year: '2015' ... --- _id: '13496' author: - first_name: F. full_name: Edler, F. last_name: Edler - first_name: I. full_name: Miccoli, I. last_name: Miccoli - first_name: S. full_name: Demuth, S. last_name: Demuth - first_name: H. full_name: Pfnür, H. last_name: Pfnür - first_name: S. full_name: Wippermann, S. last_name: Wippermann - first_name: A. full_name: Lücke, A. last_name: Lücke - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: C. full_name: Tegenkamp, C. last_name: Tegenkamp citation: ama: Edler F, Miccoli I, Demuth S, et al. Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B. 2015;92(8). doi:10.1103/physrevb.92.085426 apa: Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A., Schmidt, W. G., & Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B, 92(8). https://doi.org/10.1103/physrevb.92.085426 bibtex: '@article{Edler_Miccoli_Demuth_Pfnür_Wippermann_Lücke_Schmidt_Tegenkamp_2015, title={Interwire coupling forIn(4×1)/Si(111) probed by surface transport}, volume={92}, DOI={10.1103/physrevb.92.085426}, number={8}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and Demuth, S. and Pfnür, H. and Wippermann, S. and Lücke, A. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2015} }' chicago: Edler, F., I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, Wolf Gero Schmidt, and C. Tegenkamp. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B 92, no. 8 (2015). https://doi.org/10.1103/physrevb.92.085426. ieee: 'F. Edler et al., “Interwire coupling forIn(4×1)/Si(111) probed by surface transport,” Physical Review B, vol. 92, no. 8, 2015, doi: 10.1103/physrevb.92.085426.' mla: Edler, F., et al. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B, vol. 92, no. 8, 2015, doi:10.1103/physrevb.92.085426. short: F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G. Schmidt, C. Tegenkamp, Physical Review B 92 (2015). date_created: 2019-09-30T12:44:24Z date_updated: 2025-12-05T10:18:45Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '27' doi: 10.1103/physrevb.92.085426 funded_apc: '1' intvolume: ' 92' issue: '8' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 1098-0121 - 1550-235X publication_status: published status: public title: Interwire coupling forIn(4×1)/Si(111) probed by surface transport type: journal_article user_id: '16199' volume: 92 year: '2015' ... --- _id: '13495' author: - first_name: Hazem full_name: Aldahhak, Hazem id: '26687' last_name: Aldahhak - first_name: E. full_name: Rauls, E. last_name: Rauls - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Aldahhak H, Rauls E, Schmidt WG. Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science. Published online 2015:260-265. doi:10.1016/j.susc.2015.03.007 apa: Aldahhak, H., Rauls, E., & Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science, 260–265. https://doi.org/10.1016/j.susc.2015.03.007 bibtex: '@article{Aldahhak_Rauls_Schmidt_2015, title={Diindenoperylene adsorption on Cu(111) studied with density-functional theory}, DOI={10.1016/j.susc.2015.03.007}, journal={Surface Science}, author={Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}, year={2015}, pages={260–265} }' chicago: Aldahhak, Hazem, E. Rauls, and Wolf Gero Schmidt. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, 260–65. https://doi.org/10.1016/j.susc.2015.03.007. ieee: 'H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” Surface Science, pp. 260–265, 2015, doi: 10.1016/j.susc.2015.03.007.' mla: Aldahhak, Hazem, et al. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, pp. 260–65, doi:10.1016/j.susc.2015.03.007. short: H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015) 260–265. date_created: 2019-09-30T12:42:43Z date_updated: 2025-12-05T10:19:11Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1016/j.susc.2015.03.007 language: - iso: eng page: 260-265 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Surface Science publication_identifier: issn: - 0039-6028 publication_status: published status: public title: Diindenoperylene adsorption on Cu(111) studied with density-functional theory type: journal_article user_id: '16199' year: '2015' ...