[{"date_created":"2019-05-29T08:50:16Z","type":"journal_article","department":[{"_id":"15"}],"publication":"Computational Materials Science","citation":{"bibtex":"@article{Sanna_Dues_Schmidt_2015, title={Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles}, DOI={<a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>}, journal={Computational Materials Science}, author={Sanna, S. and Dues, C. and Schmidt, Wolf Gero}, year={2015}, pages={145–150} }","ama":"Sanna S, Dues C, Schmidt WG. Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. <i>Computational Materials Science</i>. 2015:145-150. doi:<a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>","mla":"Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” <i>Computational Materials Science</i>, 2015, pp. 145–50, doi:<a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>.","short":"S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.","chicago":"Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” <i>Computational Materials Science</i>, 2015, 145–50. <a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">https://doi.org/10.1016/j.commatsci.2015.03.025</a>.","ieee":"S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” <i>Computational Materials Science</i>, pp. 145–150, 2015.","apa":"Sanna, S., Dues, C., &#38; Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. <i>Computational Materials Science</i>, 145–150. <a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">https://doi.org/10.1016/j.commatsci.2015.03.025</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"page":"145-150","language":[{"iso":"eng"}],"_id":"10033","user_id":"16199","doi":"10.1016/j.commatsci.2015.03.025","status":"public","year":"2015","title":"Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles","author":[{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"first_name":"C.","last_name":"Dues","full_name":"Dues, C."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publication_identifier":{"issn":["0927-0256"]},"publication_status":"published","date_updated":"2022-01-06T06:50:27Z"},{"status":"public","publisher":"American Physical Society (APS)","_id":"4332","funded_apc":"1","user_id":"22501","volume":91,"citation":{"ama":"Sanna S, Neufeld S, Rüsing M, Berth G, Zrenner A, Schmidt WG. Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. <i>Physical Review B</i>. 2015;91(22). doi:<a href=\"https://doi.org/10.1103/physrevb.91.224302\">10.1103/physrevb.91.224302</a>","bibtex":"@article{Sanna_Neufeld_Rüsing_Berth_Zrenner_Schmidt_2015, title={Raman scattering efficiency in LiTaO3 and LiNbO3 crystals}, volume={91}, DOI={<a href=\"https://doi.org/10.1103/physrevb.91.224302\">10.1103/physrevb.91.224302</a>}, 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} }","mla":"Sanna, Simone, et al. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” <i>Physical Review B</i>, vol. 91, no. 22, American Physical Society (APS), 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.224302\">10.1103/physrevb.91.224302</a>.","chicago":"Sanna, Simone, Sergej Neufeld, Michael Rüsing, Gerhard Berth, Artur Zrenner, and Wolf Gero Schmidt. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” <i>Physical Review B</i> 91, no. 22 (2015). <a href=\"https://doi.org/10.1103/physrevb.91.224302\">https://doi.org/10.1103/physrevb.91.224302</a>.","short":"S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015).","apa":"Sanna, S., Neufeld, S., Rüsing, M., Berth, G., Zrenner, A., &#38; Schmidt, W. G. (2015). Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. <i>Physical Review B</i>, <i>91</i>(22). <a href=\"https://doi.org/10.1103/physrevb.91.224302\">https://doi.org/10.1103/physrevb.91.224302</a>","ieee":"S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt, “Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” <i>Physical Review B</i>, vol. 91, no. 22, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.91.224302\">10.1103/physrevb.91.224302</a>."},"project":[{"name":"TRR 142","_id":"53","grant_number":"231447078"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"68","grant_number":"231447078","name":"TRR 142 - Subproject B3"},{"name":"TRR 142 - Subproject B4","grant_number":"231447078","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Raman scattering efficiency in LiTaO3 and LiNbO3 crystals","year":"2015","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"last_name":"Neufeld","first_name":"Sergej","full_name":"Neufeld, Sergej","id":"23261"},{"full_name":"Rüsing, Michael","first_name":"Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","id":"22501"},{"id":"53","first_name":"Gerhard","last_name":"Berth","full_name":"Berth, Gerhard"},{"first_name":"Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","full_name":"Zrenner, Artur","id":"606"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"publication_status":"published","date_updated":"2023-10-11T07:25:58Z","article_type":"original","intvolume":"        91","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.91.224302","publication":"Physical Review B","issue":"22","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."}],"date_created":"2018-08-30T13:51:38Z","type":"journal_article","department":[{"_id":"15"},{"_id":"230"}]},{"date_updated":"2025-12-05T10:00:42Z","publication_status":"published","intvolume":"        27","article_type":"original","year":"2015","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"author":[{"last_name":"Friedrich","first_name":"Michael","full_name":"Friedrich, Michael"},{"first_name":"Arthur","last_name":"Riefer","full_name":"Riefer, Arthur"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","id":"458"}],"pmid":"1","doi":"10.1088/0953-8984/27/38/385402","article_number":"385402","language":[{"iso":"eng"}],"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."}],"issue":"38","publication":"Journal of Physics: Condensed Matter","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"file":[{"creator":"schindlm","date_created":"2020-08-28T14:24:23Z","description":"© 2015 IOP Publishing Ltd","file_name":"Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf","access_level":"closed","file_size":1793430,"relation":"main_file","date_updated":"2020-08-30T14:46:56Z","file_id":"18578","content_type":"application/pdf","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory"}],"date_created":"2019-05-29T08:41:18Z","has_accepted_license":"1","status":"public","ddc":["530"],"user_id":"16199","volume":27,"_id":"10030","publisher":"IOP Publishing","quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"file_date_updated":"2020-08-30T14:46:56Z","isi":"1","citation":{"mla":"Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>.","ama":"Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>. 2015;27(38). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>","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={<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>}, 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} }","apa":"Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(38), Article 385402. <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>","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,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, Art. no. 385402, 2015, doi: <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>.","short":"M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (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.” <i>Journal of Physics: Condensed Matter</i> 27, no. 38 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>."},"external_id":{"isi":["000362549700004"],"pmid":["26337951"]}},{"doi":"10.1016/j.commatsci.2015.03.025","user_id":"16199","volume":103,"page":"145-150","_id":"13504","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:37:16Z","publication_status":"published","intvolume":"       103","year":"2015","title":"Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles","status":"public","author":[{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"full_name":"Dues, C.","first_name":"C.","last_name":"Dues"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["0927-0256"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"date_created":"2019-09-30T13:06:04Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"publication":"Computational Materials Science","citation":{"ama":"Sanna S, Dues C, Schmidt WG. Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. <i>Computational Materials Science</i>. 2015;103:145-150. doi:<a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>","bibtex":"@article{Sanna_Dues_Schmidt_2015, title={Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles}, volume={103}, DOI={<a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>}, journal={Computational Materials Science}, author={Sanna, S. and Dues, C. and Schmidt, Wolf Gero}, year={2015}, pages={145–150} }","mla":"Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” <i>Computational Materials Science</i>, vol. 103, 2015, pp. 145–50, doi:<a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>.","chicago":"Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” <i>Computational Materials Science</i> 103 (2015): 145–50. <a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">https://doi.org/10.1016/j.commatsci.2015.03.025</a>.","short":"S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015) 145–150.","apa":"Sanna, S., Dues, C., &#38; Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. <i>Computational Materials Science</i>, <i>103</i>, 145–150. <a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">https://doi.org/10.1016/j.commatsci.2015.03.025</a>","ieee":"S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” <i>Computational Materials Science</i>, vol. 103, pp. 145–150, 2015, doi: <a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>."}},{"intvolume":"        91","date_updated":"2025-12-05T10:36:22Z","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"last_name":"Sanson","first_name":"A.","full_name":"Sanson, A."},{"full_name":"Zaltron, A.","first_name":"A.","last_name":"Zaltron"},{"full_name":"Argiolas, N.","last_name":"Argiolas","first_name":"N."},{"full_name":"Sada, C.","first_name":"C.","last_name":"Sada"},{"first_name":"M.","last_name":"Bazzan","full_name":"Bazzan, M."},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."}],"year":"2015","title":"Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals","status":"public","volume":91,"doi":"10.1103/physrevb.91.094109","user_id":"16199","_id":"13506","language":[{"iso":"eng"}],"project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"citation":{"ama":"Sanson A, Zaltron A, Argiolas N, et al. Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. <i>Physical Review B</i>. 2015;91. doi:<a href=\"https://doi.org/10.1103/physrevb.91.094109\">10.1103/physrevb.91.094109</a>","bibtex":"@article{Sanson_Zaltron_Argiolas_Sada_Bazzan_Schmidt_Sanna_2015, title={Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals}, volume={91}, DOI={<a href=\"https://doi.org/10.1103/physrevb.91.094109\">10.1103/physrevb.91.094109</a>}, journal={Physical Review B}, author={Sanson, A. and Zaltron, A. and Argiolas, N. and Sada, C. and Bazzan, M. and Schmidt, Wolf Gero and Sanna, S.}, year={2015} }","mla":"Sanson, A., et al. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.” <i>Physical Review B</i>, vol. 91, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.094109\">10.1103/physrevb.91.094109</a>.","short":"A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B 91 (2015).","chicago":"Sanson, A., A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, Wolf Gero Schmidt, and S. Sanna. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.” <i>Physical Review B</i> 91 (2015). <a href=\"https://doi.org/10.1103/physrevb.91.094109\">https://doi.org/10.1103/physrevb.91.094109</a>.","apa":"Sanson, A., Zaltron, A., Argiolas, N., Sada, C., Bazzan, M., Schmidt, W. G., &#38; Sanna, S. (2015). Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. <i>Physical Review B</i>, <i>91</i>. <a href=\"https://doi.org/10.1103/physrevb.91.094109\">https://doi.org/10.1103/physrevb.91.094109</a>","ieee":"A. Sanson <i>et al.</i>, “Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals,” <i>Physical Review B</i>, vol. 91, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.91.094109\">10.1103/physrevb.91.094109</a>."},"publication":"Physical Review B","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"}],"type":"journal_article","date_created":"2019-09-30T13:19:05Z"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B1","_id":"66"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"publication":"Physical Review B","citation":{"mla":"Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” <i>Physical Review B</i>, vol. 91, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>.","bibtex":"@article{Landmann_Rauls_Schmidt_Neumann_Speiser_Esser_2015, title={GaNm-plane: Atomic structure, surface bands, and optical response}, volume={91}, DOI={<a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>}, 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} }","ama":"Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. 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