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: 2019-09-30T08:27:16Z date_updated: 2025-12-05T10:27:17Z department: - _id: '15' - _id: '295' - _id: '170' - _id: '35' - _id: '230' doi: 10.1039/c6cp05661j intvolume: ' 18' language: - iso: eng page: 32891-32902 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: '13475' author: - first_name: F. full_name: Timmer, F. last_name: Timmer - first_name: R. full_name: Oelke, R. last_name: Oelke - first_name: C. full_name: Dues, C. last_name: Dues - first_name: S. full_name: Sanna, S. last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: M. full_name: Franz, M. last_name: Franz - first_name: S. full_name: Appelfeller, S. last_name: Appelfeller - first_name: M. full_name: Dähne, M. last_name: Dähne - first_name: J. full_name: Wollschläger, J. last_name: Wollschläger citation: ama: Timmer F, Oelke R, Dues C, et al. Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B. 2016;94(20). doi:10.1103/physrevb.94.205431 apa: Timmer, F., Oelke, R., Dues, C., Sanna, S., Schmidt, W. G., Franz, M., Appelfeller, S., Dähne, M., & Wollschläger, J. (2016). Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B, 94(20). https://doi.org/10.1103/physrevb.94.205431 bibtex: '@article{Timmer_Oelke_Dues_Sanna_Schmidt_Franz_Appelfeller_Dähne_Wollschläger_2016, title={Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)}, volume={94}, DOI={10.1103/physrevb.94.205431}, number={20}, journal={Physical Review B}, author={Timmer, F. and Oelke, R. and Dues, C. and Sanna, S. and Schmidt, Wolf Gero and Franz, M. and Appelfeller, S. and Dähne, M. and Wollschläger, J.}, year={2016} }' chicago: Timmer, F., R. Oelke, C. Dues, S. Sanna, Wolf Gero Schmidt, M. Franz, S. Appelfeller, M. Dähne, and J. Wollschläger. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).” Physical Review B 94, no. 20 (2016). https://doi.org/10.1103/physrevb.94.205431. ieee: 'F. Timmer et al., “Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111),” Physical Review B, vol. 94, no. 20, 2016, doi: 10.1103/physrevb.94.205431.' mla: Timmer, F., et al. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).” Physical Review B, vol. 94, no. 20, 2016, doi:10.1103/physrevb.94.205431. short: F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne, J. Wollschläger, Physical Review B 94 (2016). date_created: 2019-09-30T11:28:43Z date_updated: 2025-12-05T10:26:40Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1103/physrevb.94.205431 intvolume: ' 94' issue: '20' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111) type: journal_article user_id: '16199' volume: 94 year: '2016' ... --- _id: '13815' abstract: - lang: eng text: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: '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: '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' ... --- _id: '13494' author: - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: E. full_name: Rauls, E. last_name: Rauls citation: ama: Aldahhak H, Schmidt WG, Rauls E. Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science. Published online 2015:278-281. doi:10.1016/j.susc.2015.01.013 apa: Aldahhak, H., Schmidt, W. G., & Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science, 278–281. https://doi.org/10.1016/j.susc.2015.01.013 bibtex: '@article{Aldahhak_Schmidt_Rauls_2015, title={Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces}, DOI={10.1016/j.susc.2015.01.013}, journal={Surface Science}, author={Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E.}, year={2015}, pages={278–281} }' chicago: Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, 278–81. https://doi.org/10.1016/j.susc.2015.01.013. ieee: 'H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” Surface Science, pp. 278–281, 2015, doi: 10.1016/j.susc.2015.01.013.' mla: Aldahhak, Hazem, et al. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, pp. 278–81, doi:10.1016/j.susc.2015.01.013. short: H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2015) 278–281. date_created: 2019-09-30T12:40:38Z date_updated: 2025-12-05T10:19:47Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1016/j.susc.2015.01.013 language: - iso: eng page: 278-281 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: Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces type: journal_article user_id: '16199' year: '2015' ... --- _id: '13502' author: - first_name: C. full_name: Klein, C. last_name: Klein - first_name: N. J. full_name: Vollmers, N. J. last_name: Vollmers - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: P. full_name: Zahl, P. last_name: Zahl - first_name: D. full_name: Lükermann, D. last_name: Lükermann - first_name: G. full_name: Jnawali, G. last_name: Jnawali - first_name: H. full_name: Pfnür, H. last_name: Pfnür - first_name: C. full_name: Tegenkamp, C. last_name: Tegenkamp - first_name: P. full_name: Sutter, P. last_name: Sutter - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: M. full_name: Horn-von Hoegen, M. last_name: Horn-von Hoegen citation: ama: Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B. 2015;91(19). doi:10.1103/physrevb.91.195441 apa: Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G., Pfnür, H., Tegenkamp, C., Sutter, P., Schmidt, W. G., & Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B, 91(19). https://doi.org/10.1103/physrevb.91.195441 bibtex: '@article{Klein_Vollmers_Gerstmann_Zahl_Lükermann_Jnawali_Pfnür_Tegenkamp_Sutter_Schmidt_et al._2015, title={Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films}, volume={91}, DOI={10.1103/physrevb.91.195441}, number={19}, journal={Physical Review B}, author={Klein, C. and Vollmers, N. J. and Gerstmann, Uwe and Zahl, P. and Lükermann, D. and Jnawali, G. and Pfnür, H. and Tegenkamp, C. and Sutter, P. and Schmidt, Wolf Gero and et al.}, year={2015} }' chicago: Klein, C., N. J. Vollmers, Uwe Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B 91, no. 19 (2015). https://doi.org/10.1103/physrevb.91.195441. ieee: 'C. Klein et al., “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015, doi: 10.1103/physrevb.91.195441.' mla: Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B, vol. 91, no. 19, 2015, doi:10.1103/physrevb.91.195441. short: C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015). date_created: 2019-09-30T13:01:01Z date_updated: 2025-12-05T10:38:18Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '35' - _id: '230' - _id: '27' doi: 10.1103/physrevb.91.195441 funded_apc: '1' intvolume: ' 91' issue: '19' 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: Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films type: journal_article user_id: '16199' volume: 91 year: '2015' ... --- _id: '13504' 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;103:145-150. 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, 103, 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}, volume={103}, 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 103 (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, vol. 103, pp. 145–150, 2015, doi: 10.1016/j.commatsci.2015.03.025.' mla: Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, vol. 103, 2015, pp. 145–50, doi:10.1016/j.commatsci.2015.03.025. short: S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015) 145–150. date_created: 2019-09-30T13:06:04Z date_updated: 2025-12-05T10:37:16Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '429' - _id: '27' doi: 10.1016/j.commatsci.2015.03.025 intvolume: ' 103' 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: '68' name: TRR 142 - Subproject B3 - _id: '69' name: TRR 142 - Subproject B4 - _id: '53' name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen' 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' volume: 103 year: '2015' ...