--- _id: '47993' abstract: - lang: eng text: Structural strain severely impacts material properties, such as the linear and nonlinear optical response. Moreover, strain plays a key role, e.g., in the physics of ferroelectrics and, in particular, of their domain walls. μ-Raman spectroscopy is a well-suited technique for the investigation of such strain effects as it allows to measure the lattice dynamics locally. However, quantifying and reconstructing strain fields from Raman maps requires knowledge on the strain dependence of phonon frequencies. In this paper, we have analyzed both theoretically and experimentally the phonon frequencies in the widely used ferroelectrics lithium niobate and lithium tantalate as a function of uniaxial strain via density functional theory and μ-Raman spectroscopy. Overall, we find a good agreement between our ab initio models and the experimental data performed with a stress cell. The majority of phonons show an increase in frequency under compressive strain, whereas the opposite is observed for tensile strains. Moreover, for E-type phonons, we observe the lifting of degeneracy already at moderate strain fields (i.e., at ±0.2%) along the x and y directions. This paper, hence, allows for the systematic analysis of three-dimensional strains in modern-type bulk and thin-film devices assembled from lithium niobate and tantalate. article_number: '024420' article_type: original author: - first_name: Ekta full_name: Singh, Ekta last_name: Singh - first_name: Mike N. full_name: Pionteck, Mike N. last_name: Pionteck - first_name: Sven full_name: Reitzig, Sven last_name: Reitzig - first_name: Michael full_name: Lange, Michael last_name: Lange - first_name: Michael full_name: Rüsing, Michael id: '22501' last_name: Rüsing orcid: 0000-0003-4682-4577 - first_name: Lukas M. full_name: Eng, Lukas M. last_name: Eng - first_name: Simone full_name: Sanna, Simone last_name: Sanna citation: ama: Singh E, Pionteck MN, Reitzig S, et al. Vibrational properties of LiNbO3 and LiTaO3 under uniaxial stress. Physical Review Materials. 2023;7(2). doi:10.1103/physrevmaterials.7.024420 apa: Singh, E., Pionteck, M. N., Reitzig, S., Lange, M., Rüsing, M., Eng, L. M., & Sanna, S. (2023). Vibrational properties of LiNbO3 and LiTaO3 under uniaxial stress. Physical Review Materials, 7(2), Article 024420. https://doi.org/10.1103/physrevmaterials.7.024420 bibtex: '@article{Singh_Pionteck_Reitzig_Lange_Rüsing_Eng_Sanna_2023, title={Vibrational properties of LiNbO3 and LiTaO3 under uniaxial stress}, volume={7}, DOI={10.1103/physrevmaterials.7.024420}, number={2024420}, journal={Physical Review Materials}, publisher={American Physical Society (APS)}, author={Singh, Ekta and Pionteck, Mike N. and Reitzig, Sven and Lange, Michael and Rüsing, Michael and Eng, Lukas M. and Sanna, Simone}, year={2023} }' chicago: Singh, Ekta, Mike N. Pionteck, Sven Reitzig, Michael Lange, Michael Rüsing, Lukas M. Eng, and Simone Sanna. “Vibrational Properties of LiNbO3 and LiTaO3 under Uniaxial Stress.” Physical Review Materials 7, no. 2 (2023). https://doi.org/10.1103/physrevmaterials.7.024420. ieee: 'E. Singh et al., “Vibrational properties of LiNbO3 and LiTaO3 under uniaxial stress,” Physical Review Materials, vol. 7, no. 2, Art. no. 024420, 2023, doi: 10.1103/physrevmaterials.7.024420.' mla: Singh, Ekta, et al. “Vibrational Properties of LiNbO3 and LiTaO3 under Uniaxial Stress.” Physical Review Materials, vol. 7, no. 2, 024420, American Physical Society (APS), 2023, doi:10.1103/physrevmaterials.7.024420. short: E. Singh, M.N. Pionteck, S. Reitzig, M. Lange, M. Rüsing, L.M. Eng, S. Sanna, Physical Review Materials 7 (2023). date_created: 2023-10-11T09:06:56Z date_updated: 2023-10-11T09:08:16Z doi: 10.1103/physrevmaterials.7.024420 extern: '1' intvolume: ' 7' issue: '2' keyword: - Physics and Astronomy (miscellaneous) - General Materials Science language: - iso: eng publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published publisher: American Physical Society (APS) quality_controlled: '1' status: public title: Vibrational properties of LiNbO3 and LiTaO3 under uniaxial stress type: journal_article user_id: '22501' volume: 7 year: '2023' ... --- _id: '22310' author: - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: https://orcid.org/0000-0002-2134-3075 - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials. Published online 2021. doi:10.1103/physrevmaterials.5.064407 apa: Neufeld, S., Bocchini, A., & Schmidt, W. G. (2021). Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials. https://doi.org/10.1103/physrevmaterials.5.064407 bibtex: '@article{Neufeld_Bocchini_Schmidt_2021, title={Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory}, DOI={10.1103/physrevmaterials.5.064407}, journal={Physical Review Materials}, author={Neufeld, Sergej and Bocchini, Adriana and Schmidt, Wolf Gero}, year={2021} }' chicago: Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021. https://doi.org/10.1103/physrevmaterials.5.064407. ieee: 'S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,” Physical Review Materials, 2021, doi: 10.1103/physrevmaterials.5.064407.' mla: Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407. short: S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021). date_created: 2021-06-14T17:34:35Z date_updated: 2023-04-20T14:08:07Z department: - _id: '15' - _id: '295' - _id: '170' - _id: '429' - _id: '230' - _id: '35' doi: 10.1103/physrevmaterials.5.064407 language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: TRR 142' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '69' name: 'TRR 142 - B4: TRR 142 - Subproject B4' publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published status: public title: Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory type: journal_article user_id: '16199' year: '2021' ... --- _id: '21797' author: - first_name: T. full_name: Riedl, T. last_name: Riedl - first_name: V. S. full_name: Kunnathully, V. S. last_name: Kunnathully - first_name: A. full_name: Trapp, A. last_name: Trapp - first_name: T. full_name: Langer, T. last_name: Langer - first_name: Dirk full_name: Reuter, Dirk id: '37763' last_name: Reuter - first_name: J. K. N. full_name: Lindner, J. K. N. last_name: Lindner citation: ama: Riedl T, Kunnathully VS, Trapp A, Langer T, Reuter D, Lindner JKN. Strain-driven InAs island growth on top of GaAs(111) nanopillars. Physical Review Materials. 2020. doi:10.1103/physrevmaterials.4.014602 apa: Riedl, T., Kunnathully, V. S., Trapp, A., Langer, T., Reuter, D., & Lindner, J. K. N. (2020). Strain-driven InAs island growth on top of GaAs(111) nanopillars. Physical Review Materials. https://doi.org/10.1103/physrevmaterials.4.014602 bibtex: '@article{Riedl_Kunnathully_Trapp_Langer_Reuter_Lindner_2020, title={Strain-driven InAs island growth on top of GaAs(111) nanopillars}, DOI={10.1103/physrevmaterials.4.014602}, journal={Physical Review Materials}, author={Riedl, T. and Kunnathully, V. S. and Trapp, A. and Langer, T. and Reuter, Dirk and Lindner, J. K. N.}, year={2020} }' chicago: Riedl, T., V. S. Kunnathully, A. Trapp, T. Langer, Dirk Reuter, and J. K. N. Lindner. “Strain-Driven InAs Island Growth on Top of GaAs(111) Nanopillars.” Physical Review Materials, 2020. https://doi.org/10.1103/physrevmaterials.4.014602. ieee: T. Riedl, V. S. Kunnathully, A. Trapp, T. Langer, D. Reuter, and J. K. N. Lindner, “Strain-driven InAs island growth on top of GaAs(111) nanopillars,” Physical Review Materials, 2020. mla: Riedl, T., et al. “Strain-Driven InAs Island Growth on Top of GaAs(111) Nanopillars.” Physical Review Materials, 2020, doi:10.1103/physrevmaterials.4.014602. short: T. Riedl, V.S. Kunnathully, A. Trapp, T. Langer, D. Reuter, J.K.N. Lindner, Physical Review Materials (2020). date_created: 2021-04-26T07:27:11Z date_updated: 2022-01-06T06:55:13Z department: - _id: '15' - _id: '230' doi: 10.1103/physrevmaterials.4.014602 language: - iso: eng publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published status: public title: Strain-driven InAs island growth on top of GaAs(111) nanopillars type: journal_article user_id: '42514' year: '2020' ... --- _id: '15714' author: - first_name: T. full_name: Riedl, T. last_name: Riedl - first_name: V. S. full_name: Kunnathully, V. S. last_name: Kunnathully - first_name: A. full_name: Trapp, A. last_name: Trapp - first_name: T. full_name: Langer, T. last_name: Langer - first_name: D. full_name: Reuter, D. last_name: Reuter - first_name: J. K. N. full_name: Lindner, J. K. N. last_name: Lindner citation: ama: Riedl T, Kunnathully VS, Trapp A, Langer T, Reuter D, Lindner JKN. Strain-driven InAs island growth on top of GaAs(111) nanopillars. Physical Review Materials. 2020. doi:10.1103/physrevmaterials.4.014602 apa: Riedl, T., Kunnathully, V. S., Trapp, A., Langer, T., Reuter, D., & Lindner, J. K. N. (2020). Strain-driven InAs island growth on top of GaAs(111) nanopillars. Physical Review Materials. https://doi.org/10.1103/physrevmaterials.4.014602 bibtex: '@article{Riedl_Kunnathully_Trapp_Langer_Reuter_Lindner_2020, title={Strain-driven InAs island growth on top of GaAs(111) nanopillars}, DOI={10.1103/physrevmaterials.4.014602}, journal={Physical Review Materials}, author={Riedl, T. and Kunnathully, V. S. and Trapp, A. and Langer, T. and Reuter, D. and Lindner, J. K. N.}, year={2020} }' chicago: Riedl, T., V. S. Kunnathully, A. Trapp, T. Langer, D. Reuter, and J. K. N. Lindner. “Strain-Driven InAs Island Growth on Top of GaAs(111) Nanopillars.” Physical Review Materials, 2020. https://doi.org/10.1103/physrevmaterials.4.014602. ieee: T. Riedl, V. S. Kunnathully, A. Trapp, T. Langer, D. Reuter, and J. K. N. Lindner, “Strain-driven InAs island growth on top of GaAs(111) nanopillars,” Physical Review Materials, 2020. mla: Riedl, T., et al. “Strain-Driven InAs Island Growth on Top of GaAs(111) Nanopillars.” Physical Review Materials, 2020, doi:10.1103/physrevmaterials.4.014602. short: T. Riedl, V.S. Kunnathully, A. Trapp, T. Langer, D. Reuter, J.K.N. Lindner, Physical Review Materials (2020). date_created: 2020-01-29T08:37:47Z date_updated: 2022-01-06T06:52:32Z department: - _id: '15' - _id: '230' doi: 10.1103/physrevmaterials.4.014602 language: - iso: eng publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published status: public title: Strain-driven InAs island growth on top of GaAs(111) nanopillars type: journal_article user_id: '42514' year: '2020' ... --- _id: '34093' article_number: '014602' author: - first_name: Thomas full_name: Riedl, Thomas id: '36950' last_name: Riedl - first_name: V. S. full_name: Kunnathully, V. S. last_name: Kunnathully - first_name: A. full_name: Trapp, A. last_name: Trapp - first_name: T. full_name: Langer, T. last_name: Langer - first_name: Dirk full_name: Reuter, Dirk id: '37763' last_name: Reuter - first_name: Jörg full_name: Lindner, Jörg id: '20797' last_name: Lindner citation: ama: Riedl T, Kunnathully VS, Trapp A, Langer T, Reuter D, Lindner J. Strain-driven InAs island growth on top of GaAs(111) nanopillars. Physical Review Materials. 2020;4(1). doi:10.1103/physrevmaterials.4.014602 apa: Riedl, T., Kunnathully, V. S., Trapp, A., Langer, T., Reuter, D., & Lindner, J. (2020). Strain-driven InAs island growth on top of GaAs(111) nanopillars. Physical Review Materials, 4(1), Article 014602. https://doi.org/10.1103/physrevmaterials.4.014602 bibtex: '@article{Riedl_Kunnathully_Trapp_Langer_Reuter_Lindner_2020, title={Strain-driven InAs island growth on top of GaAs(111) nanopillars}, volume={4}, DOI={10.1103/physrevmaterials.4.014602}, number={1014602}, journal={Physical Review Materials}, publisher={American Physical Society (APS)}, author={Riedl, Thomas and Kunnathully, V. S. and Trapp, A. and Langer, T. and Reuter, Dirk and Lindner, Jörg}, year={2020} }' chicago: Riedl, Thomas, V. S. Kunnathully, A. Trapp, T. Langer, Dirk Reuter, and Jörg Lindner. “Strain-Driven InAs Island Growth on Top of GaAs(111) Nanopillars.” Physical Review Materials 4, no. 1 (2020). https://doi.org/10.1103/physrevmaterials.4.014602. ieee: 'T. Riedl, V. S. Kunnathully, A. Trapp, T. Langer, D. Reuter, and J. Lindner, “Strain-driven InAs island growth on top of GaAs(111) nanopillars,” Physical Review Materials, vol. 4, no. 1, Art. no. 014602, 2020, doi: 10.1103/physrevmaterials.4.014602.' mla: Riedl, Thomas, et al. “Strain-Driven InAs Island Growth on Top of GaAs(111) Nanopillars.” Physical Review Materials, vol. 4, no. 1, 014602, American Physical Society (APS), 2020, doi:10.1103/physrevmaterials.4.014602. short: T. Riedl, V.S. Kunnathully, A. Trapp, T. Langer, D. Reuter, J. Lindner, Physical Review Materials 4 (2020). date_created: 2022-11-15T14:21:41Z date_updated: 2023-01-10T12:12:13Z department: - _id: '15' - _id: '230' doi: 10.1103/physrevmaterials.4.014602 intvolume: ' 4' issue: '1' keyword: - Physics and Astronomy (miscellaneous) - General Materials Science language: - iso: eng publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published publisher: American Physical Society (APS) status: public title: Strain-driven InAs island growth on top of GaAs(111) nanopillars type: journal_article user_id: '77496' volume: 4 year: '2020' ... --- _id: '23831' author: - first_name: Elias full_name: Baron, Elias last_name: Baron - first_name: Rüdiger full_name: Goldhahn, Rüdiger last_name: Goldhahn - first_name: Michael full_name: Deppe, Michael last_name: Deppe - first_name: Donat Josef full_name: As, Donat Josef id: '14' last_name: As orcid: 0000-0003-1121-3565 - first_name: Martin full_name: Feneberg, Martin last_name: Feneberg citation: ama: Baron E, Goldhahn R, Deppe M, As DJ, Feneberg M. Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3. Physical Review Materials. 2019. doi:10.1103/physrevmaterials.3.104603 apa: Baron, E., Goldhahn, R., Deppe, M., As, D. J., & Feneberg, M. (2019). Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3. Physical Review Materials. https://doi.org/10.1103/physrevmaterials.3.104603 bibtex: '@article{Baron_Goldhahn_Deppe_As_Feneberg_2019, title={Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3}, DOI={10.1103/physrevmaterials.3.104603}, journal={Physical Review Materials}, author={Baron, Elias and Goldhahn, Rüdiger and Deppe, Michael and As, Donat Josef and Feneberg, Martin}, year={2019} }' chicago: Baron, Elias, Rüdiger Goldhahn, Michael Deppe, Donat Josef As, and Martin Feneberg. “Influence of the Free-Electron Concentration on the Optical Properties of Zincblende GaN up to 1×1020cm−3.” Physical Review Materials, 2019. https://doi.org/10.1103/physrevmaterials.3.104603. ieee: E. Baron, R. Goldhahn, M. Deppe, D. J. As, and M. Feneberg, “Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3,” Physical Review Materials, 2019. mla: Baron, Elias, et al. “Influence of the Free-Electron Concentration on the Optical Properties of Zincblende GaN up to 1×1020cm−3.” Physical Review Materials, 2019, doi:10.1103/physrevmaterials.3.104603. short: E. Baron, R. Goldhahn, M. Deppe, D.J. As, M. Feneberg, Physical Review Materials (2019). date_created: 2021-09-07T08:40:08Z date_updated: 2022-01-06T06:56:01Z department: - _id: '230' - _id: '429' doi: 10.1103/physrevmaterials.3.104603 language: - iso: eng publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published status: public title: Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3 type: journal_article user_id: '14' year: '2019' ... --- _id: '13966' author: - first_name: Elias full_name: Baron, Elias last_name: Baron - first_name: Rüdiger full_name: Goldhahn, Rüdiger last_name: Goldhahn - first_name: Michael full_name: Deppe, Michael last_name: Deppe - first_name: Donat Josef full_name: As, Donat Josef id: '14' last_name: As orcid: 0000-0003-1121-3565 - first_name: Martin full_name: Feneberg, Martin last_name: Feneberg citation: ama: Baron E, Goldhahn R, Deppe M, As DJ, Feneberg M. Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3. Physical Review Materials. 2019. doi:10.1103/physrevmaterials.3.104603 apa: Baron, E., Goldhahn, R., Deppe, M., As, D. J., & Feneberg, M. (2019). Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3. Physical Review Materials. https://doi.org/10.1103/physrevmaterials.3.104603 bibtex: '@article{Baron_Goldhahn_Deppe_As_Feneberg_2019, title={Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3}, DOI={10.1103/physrevmaterials.3.104603}, journal={Physical Review Materials}, author={Baron, Elias and Goldhahn, Rüdiger and Deppe, Michael and As, Donat Josef and Feneberg, Martin}, year={2019} }' chicago: Baron, Elias, Rüdiger Goldhahn, Michael Deppe, Donat Josef As, and Martin Feneberg. “Influence of the Free-Electron Concentration on the Optical Properties of Zincblende GaN up to 1×1020cm−3.” Physical Review Materials, 2019. https://doi.org/10.1103/physrevmaterials.3.104603. ieee: E. Baron, R. Goldhahn, M. Deppe, D. J. As, and M. Feneberg, “Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3,” Physical Review Materials, 2019. mla: Baron, Elias, et al. “Influence of the Free-Electron Concentration on the Optical Properties of Zincblende GaN up to 1×1020cm−3.” Physical Review Materials, 2019, doi:10.1103/physrevmaterials.3.104603. short: E. Baron, R. Goldhahn, M. Deppe, D.J. As, M. Feneberg, Physical Review Materials (2019). date_created: 2019-10-22T12:27:30Z date_updated: 2022-01-06T06:51:48Z department: - _id: '230' - _id: '429' doi: 10.1103/physrevmaterials.3.104603 language: - iso: eng publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published status: public title: Influence of the free-electron concentration on the optical properties of zincblende GaN up to 1×1020cm−3 type: journal_article user_id: '14' year: '2019' ... --- _id: '13406' author: - first_name: Z. full_name: Mamiyev, Z. last_name: Mamiyev - first_name: T. full_name: Lichtenstein, T. last_name: Lichtenstein - first_name: C. full_name: Tegenkamp, C. last_name: Tegenkamp - first_name: Christian full_name: Braun, Christian id: '28675' last_name: Braun orcid: 0000-0002-3224-2683 - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: S. full_name: Sanna, S. last_name: Sanna - first_name: H. full_name: Pfnür, H. last_name: Pfnür citation: ama: 'Mamiyev Z, Lichtenstein T, Tegenkamp C, et al. Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials. 2018;2(6). doi:10.1103/physrevmaterials.2.066002' apa: 'Mamiyev, Z., Lichtenstein, T., Tegenkamp, C., Braun, C., Schmidt, W. G., Sanna, S., & Pfnür, H. (2018). Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials, 2(6). https://doi.org/10.1103/physrevmaterials.2.066002' bibtex: '@article{Mamiyev_Lichtenstein_Tegenkamp_Braun_Schmidt_Sanna_Pfnür_2018, title={Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation}, volume={2}, DOI={10.1103/physrevmaterials.2.066002}, number={6}, journal={Physical Review Materials}, author={Mamiyev, Z. and Lichtenstein, T. and Tegenkamp, C. and Braun, Christian and Schmidt, Wolf Gero and Sanna, S. and Pfnür, H.}, year={2018} }' chicago: 'Mamiyev, Z., T. Lichtenstein, C. Tegenkamp, Christian Braun, Wolf Gero Schmidt, S. Sanna, and H. Pfnür. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.” Physical Review Materials 2, no. 6 (2018). https://doi.org/10.1103/physrevmaterials.2.066002.' ieee: 'Z. Mamiyev et al., “Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation,” Physical Review Materials, vol. 2, no. 6, 2018, doi: 10.1103/physrevmaterials.2.066002.' mla: 'Mamiyev, Z., et al. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.” Physical Review Materials, vol. 2, no. 6, 2018, doi:10.1103/physrevmaterials.2.066002.' short: Z. Mamiyev, T. Lichtenstein, C. Tegenkamp, C. Braun, W.G. Schmidt, S. Sanna, H. Pfnür, Physical Review Materials 2 (2018). date_created: 2019-09-20T11:11:55Z date_updated: 2023-04-20T14:25:07Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' doi: 10.1103/physrevmaterials.2.066002 funded_apc: '1' intvolume: ' 2' issue: '6' 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: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published status: public title: 'Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation' type: journal_article user_id: '16199' volume: 2 year: '2018' ... --- _id: '4769' abstract: - lang: eng text: "In recent years, Raman spectroscopy has been used to visualize and analyze ferroelectric domain structures.\r\nThe technique makes use of the fact that the intensity or frequency of certain phonons is strongly influenced\r\nby the presence of domain walls. Although the method is used frequently, the underlying mechanism responsible\r\nfor the changes in the spectra is not fully understood. This inhibits deeper analysis of domain structures based\r\non this method. Two different models have been proposed. However, neither model completely explains all\r\nobservations. In this work, we have systematically investigated domain walls in different scattering geometries\r\nwith Raman spectroscopy in the common ferroelectric materials used in integrated optics, i.e., KTiOPO4,\r\nLiNbO3, and LiTaO3. Based on the two models, we can demonstrate that the observed contrast for domain\r\nwalls is in fact based on two different effects. We can identify on the one hand microscopic changes at the\r\ndomain wall, e.g., strain and electric fields, and on the other hand a macroscopic change of selection rules at the\r\ndomain wall. While the macroscopic relaxation of selection rules can be explained by the directional dispersion\r\nof the phonons in agreement with previous propositions, the microscopic changes can be explained qualitatively\r\nin terms of a simplified atomistic model." article_type: original author: - first_name: Michael full_name: Rüsing, Michael id: '22501' last_name: Rüsing orcid: 0000-0003-4682-4577 - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: Julian full_name: Brockmeier, Julian id: '44807' last_name: Brockmeier - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: P. full_name: Mackwitz, P. last_name: Mackwitz - first_name: K. full_name: Spychala, K. last_name: Spychala - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - 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: S. full_name: Sanna, S. last_name: Sanna citation: ama: 'Rüsing M, Neufeld S, Brockmeier J, et al. Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism. Physical Review Materials. 2018;2(10). doi:10.1103/physrevmaterials.2.103801' apa: 'Rüsing, M., Neufeld, S., Brockmeier, J., Eigner, C., Mackwitz, P., Spychala, K., Silberhorn, C., Schmidt, W. G., Berth, G., Zrenner, A., & Sanna, S. (2018). Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism. Physical Review Materials, 2(10). https://doi.org/10.1103/physrevmaterials.2.103801' bibtex: '@article{Rüsing_Neufeld_Brockmeier_Eigner_Mackwitz_Spychala_Silberhorn_Schmidt_Berth_Zrenner_et al._2018, title={Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism}, volume={2}, DOI={10.1103/physrevmaterials.2.103801}, number={10}, journal={Physical Review Materials}, publisher={American Physical Society (APS)}, author={Rüsing, Michael and Neufeld, Sergej and Brockmeier, Julian and Eigner, Christof and Mackwitz, P. and Spychala, K. and Silberhorn, Christine and Schmidt, Wolf Gero and Berth, Gerhard and Zrenner, Artur and et al.}, year={2018} }' chicago: 'Rüsing, Michael, Sergej Neufeld, Julian Brockmeier, Christof Eigner, P. Mackwitz, K. Spychala, Christine Silberhorn, et al. “Imaging of 180∘ Ferroelectric Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.” Physical Review Materials 2, no. 10 (2018). https://doi.org/10.1103/physrevmaterials.2.103801.' ieee: 'M. Rüsing et al., “Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism,” Physical Review Materials, vol. 2, no. 10, 2018, doi: 10.1103/physrevmaterials.2.103801.' mla: 'Rüsing, Michael, et al. “Imaging of 180∘ Ferroelectric Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.” Physical Review Materials, vol. 2, no. 10, American Physical Society (APS), 2018, doi:10.1103/physrevmaterials.2.103801.' short: M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials 2 (2018). date_created: 2018-10-18T08:50:47Z date_updated: 2023-10-11T09:01:48Z department: - _id: '15' - _id: '230' - _id: '35' - _id: '288' doi: 10.1103/physrevmaterials.2.103801 intvolume: ' 2' issue: '10' language: - iso: eng project: - _id: '53' grant_number: '231447078' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' grant_number: '231447078' name: TRR 142 - Subproject B4 - _id: '70' grant_number: '231447078' name: TRR 142 - Subproject B5 publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published publisher: American Physical Society (APS) status: public title: 'Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism' type: journal_article user_id: '22501' volume: 2 year: '2018' ... --- _id: '13415' author: - first_name: Christian full_name: Braun, Christian id: '28675' last_name: Braun orcid: 0000-0002-3224-2683 - first_name: Conor full_name: Hogan, Conor last_name: Hogan - first_name: Sandhya full_name: Chandola, Sandhya last_name: Chandola - first_name: Norbert full_name: Esser, Norbert last_name: Esser - 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, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials. 2017;1(5). doi:10.1103/physrevmaterials.1.055002' apa: 'Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., & Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials, 1(5). https://doi.org/10.1103/physrevmaterials.1.055002' bibtex: '@article{Braun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title={Si(775)-Au atomic chains: Geometry, optical properties, and spin order}, volume={1}, DOI={10.1103/physrevmaterials.1.055002}, number={5}, journal={Physical Review Materials}, author={Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }' chicago: 'Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/physrevmaterials.1.055002.' ieee: 'C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” Physical Review Materials, vol. 1, no. 5, 2017.' mla: 'Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials, vol. 1, no. 5, 2017, doi:10.1103/physrevmaterials.1.055002.' short: C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017). date_created: 2019-09-20T11:48:15Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1103/physrevmaterials.1.055002 funded_apc: '1' intvolume: ' 1' issue: '5' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published status: public title: 'Si(775)-Au atomic chains: Geometry, optical properties, and spin order' type: journal_article user_id: '16199' volume: 1 year: '2017' ... --- _id: '10021' abstract: - lang: eng text: The optical properties of pristine and titanium-doped LiNbO3 are modeled from first principles. The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity. article_number: '034401' article_type: original author: - first_name: Michael full_name: Friedrich, Michael last_name: Friedrich - 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 - first_name: Simone full_name: Sanna, Simone last_name: Sanna citation: ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401 apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3). https://doi.org/10.1103/PhysRevMaterials.1.034401 bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.034401}, number={3034401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }' chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401. ieee: M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, 2017. mla: Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401. short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017). date_created: 2019-05-29T07:42:33Z date_updated: 2022-01-06T06:51:35Z ddc: - '530' department: - _id: '295' - _id: '296' - _id: '230' - _id: '429' doi: 10.1103/PhysRevMaterials.1.034401 external_id: isi: - '000416562300001' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2020-08-27T19:39:54Z date_updated: 2020-08-30T14:36:11Z description: © 2017 American Physical Society file_id: '18467' file_name: PhysRevMaterials.1.034401.pdf file_size: 708075 relation: main_file title: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory file_date_updated: 2020-08-30T14:36:11Z has_accepted_license: '1' intvolume: ' 1' isi: '1' issue: '3' language: - iso: eng oa: '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: '68' name: TRR 142 - Subproject B3 publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published publisher: American Physical Society quality_controlled: '1' related_material: record: - id: '13410' relation: other status: public status: public title: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory type: journal_article user_id: '458' volume: 1 year: '2017' ...