[{"status":"public","type":"journal_article","article_number":"184108","user_id":"16199","department":[{"_id":"170"},{"_id":"295"},{"_id":"429"},{"_id":"15"},{"_id":"790"},{"_id":"35"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"68","name":"TRR 142 - B03: TRR 142 - Subproject B03"}],"_id":"40444","citation":{"short":"H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).","bibtex":"@article{von Bardeleben_Rauls_Gerstmann_2020, title={Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation}, volume={101}, DOI={<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>}, number={18184108}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={von Bardeleben, H. J. and Rauls, E. and Gerstmann, Uwe}, year={2020} }","mla":"von Bardeleben, H. J., et al. “Carbon Vacancy-Related Centers in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;mml:Mi&#62;C&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Silicon Carbide: Negative-&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mi&#62;U&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62; Properties and Structural Transformation.” <i>Physical Review B</i>, vol. 101, no. 18, 184108, American Physical Society (APS), 2020, doi:<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>.","apa":"von Bardeleben, H. J., Rauls, E., &#38; Gerstmann, U. (2020). Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation. <i>Physical Review B</i>, <i>101</i>(18), Article 184108. <a href=\"https://doi.org/10.1103/physrevb.101.184108\">https://doi.org/10.1103/physrevb.101.184108</a>","chicago":"Bardeleben, H. J. von, E. Rauls, and Uwe Gerstmann. “Carbon Vacancy-Related Centers in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;mml:Mi&#62;C&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Silicon Carbide: Negative-&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mi&#62;U&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62; Properties and Structural Transformation.” <i>Physical Review B</i> 101, no. 18 (2020). <a href=\"https://doi.org/10.1103/physrevb.101.184108\">https://doi.org/10.1103/physrevb.101.184108</a>.","ieee":"H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation,” <i>Physical Review B</i>, vol. 101, no. 18, Art. no. 184108, 2020, doi: <a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>.","ama":"von Bardeleben HJ, Rauls E, Gerstmann U. Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation. <i>Physical Review B</i>. 2020;101(18). doi:<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>"},"intvolume":"       101","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.101.184108","author":[{"first_name":"H. J.","last_name":"von Bardeleben","full_name":"von Bardeleben, H. J."},{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"volume":101,"date_updated":"2023-04-20T16:11:11Z","publication":"Physical Review B","language":[{"iso":"eng"}],"year":"2020","issue":"18","title":"Carbon vacancy-related centers in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mi>U</mml:mi></mml:math> properties and structural transformation","date_created":"2023-01-26T16:09:47Z","publisher":"American Physical Society (APS)"},{"publication":"Physical Review B","type":"journal_article","status":"public","_id":"22887","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - Project Area C","_id":"56"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"59","name":"TRR 142 - Subproject A2"},{"name":"TRR 142 - Subproject B2","_id":"67"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"name":"TRR 142 - Subproject A5","_id":"62"},{"_id":"71","name":"TRR 142 - Subproject C1"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"429"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","issue":"15","year":"2019","intvolume":"       100","page":"155308","citation":{"apa":"Vondran, J., Spitzer, F., Bayer, M., Akimov, I. A., Trautmann, A., Reichelt, M., Meier, C., Weber, N., Meier, T., André, R., &#38; Mariette, H. (2019). Spatially asymmetric transients of propagating exciton-polariton modes in a planar CdZnTe/CdMgTe guiding structure. <i>Physical Review B</i>, <i>100</i>(15), 155308. <a href=\"https://doi.org/10.1103/physrevb.100.155308\">https://doi.org/10.1103/physrevb.100.155308</a>","short":"J. Vondran, F. Spitzer, M. Bayer, I.A. Akimov, A. Trautmann, M. Reichelt, C. Meier, N. Weber, T. Meier, R. André, H. Mariette, Physical Review B 100 (2019) 155308.","bibtex":"@article{Vondran_Spitzer_Bayer_Akimov_Trautmann_Reichelt_Meier_Weber_Meier_André_et al._2019, title={Spatially asymmetric transients of propagating exciton-polariton modes in a planar CdZnTe/CdMgTe guiding structure}, volume={100}, DOI={<a href=\"https://doi.org/10.1103/physrevb.100.155308\">10.1103/physrevb.100.155308</a>}, number={15}, journal={Physical Review B}, author={Vondran, J. and Spitzer, F. and Bayer, M. and Akimov, I. A. and Trautmann, Alexander and Reichelt, Matthias and Meier, Cedrik and Weber, N. and Meier, Torsten and André, R. and et al.}, year={2019}, pages={155308} }","mla":"Vondran, J., et al. “Spatially Asymmetric Transients of Propagating Exciton-Polariton Modes in a Planar CdZnTe/CdMgTe Guiding Structure.” <i>Physical Review B</i>, vol. 100, no. 15, 2019, p. 155308, doi:<a href=\"https://doi.org/10.1103/physrevb.100.155308\">10.1103/physrevb.100.155308</a>.","ieee":"J. Vondran <i>et al.</i>, “Spatially asymmetric transients of propagating exciton-polariton modes in a planar CdZnTe/CdMgTe guiding structure,” <i>Physical Review B</i>, vol. 100, no. 15, p. 155308, 2019, doi: <a href=\"https://doi.org/10.1103/physrevb.100.155308\">10.1103/physrevb.100.155308</a>.","chicago":"Vondran, J., F. Spitzer, M. Bayer, I. A. Akimov, Alexander Trautmann, Matthias Reichelt, Cedrik Meier, et al. “Spatially Asymmetric Transients of Propagating Exciton-Polariton Modes in a Planar CdZnTe/CdMgTe Guiding Structure.” <i>Physical Review B</i> 100, no. 15 (2019): 155308. <a href=\"https://doi.org/10.1103/physrevb.100.155308\">https://doi.org/10.1103/physrevb.100.155308</a>.","ama":"Vondran J, Spitzer F, Bayer M, et al. Spatially asymmetric transients of propagating exciton-polariton modes in a planar CdZnTe/CdMgTe guiding structure. <i>Physical Review B</i>. 2019;100(15):155308. doi:<a href=\"https://doi.org/10.1103/physrevb.100.155308\">10.1103/physrevb.100.155308</a>"},"date_updated":"2023-04-21T11:30:46Z","volume":100,"author":[{"full_name":"Vondran, J.","last_name":"Vondran","first_name":"J."},{"full_name":"Spitzer, F.","last_name":"Spitzer","first_name":"F."},{"full_name":"Bayer, M.","last_name":"Bayer","first_name":"M."},{"first_name":"I. A.","full_name":"Akimov, I. A.","last_name":"Akimov"},{"full_name":"Trautmann, Alexander","id":"38163","last_name":"Trautmann","first_name":"Alexander"},{"full_name":"Reichelt, Matthias","id":"138","last_name":"Reichelt","first_name":"Matthias"},{"first_name":"Cedrik","full_name":"Meier, Cedrik","id":"20798","orcid":"https://orcid.org/0000-0002-3787-3572","last_name":"Meier"},{"last_name":"Weber","full_name":"Weber, N.","first_name":"N."},{"id":"344","full_name":"Meier, Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072","first_name":"Torsten"},{"first_name":"R.","full_name":"André, R.","last_name":"André"},{"full_name":"Mariette, H.","last_name":"Mariette","first_name":"H."}],"date_created":"2021-07-29T08:13:23Z","title":"Spatially asymmetric transients of propagating exciton-polariton modes in a planar CdZnTe/CdMgTe guiding structure","doi":"10.1103/physrevb.100.155308"},{"intvolume":"         2","citation":{"short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 2 (2018).","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2018, title={Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">10.1103/PhysRevMaterials.2.019902</a>}, number={1019902}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2018} }","mla":"Friedrich, Michael, et al. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” <i>Physical Review Materials</i>, vol. 2, no. 1, 019902, American Physical Society, 2018, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">10.1103/PhysRevMaterials.2.019902</a>.","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2018). Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. <i>Physical Review Materials</i>, <i>2</i>(1). <a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">https://doi.org/10.1103/PhysRevMaterials.2.019902</a>","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” <i>Physical Review Materials</i> 2, no. 1 (2018). <a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">https://doi.org/10.1103/PhysRevMaterials.2.019902</a>.","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)],” <i>Physical Review Materials</i>, vol. 2, no. 1, 2018.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. <i>Physical Review Materials</i>. 2018;2(1). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">10.1103/PhysRevMaterials.2.019902</a>"},"has_accepted_license":"1","publication_identifier":{"eissn":["2475-9953"]},"publication_status":"published","related_material":{"record":[{"relation":"other","id":"10021","status":"public"}]},"doi":"10.1103/PhysRevMaterials.2.019902","oa":"1","date_updated":"2025-12-05T10:07:07Z","volume":2,"author":[{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"status":"public","type":"journal_article","isi":"1","article_number":"019902","file_date_updated":"2020-08-30T14:34:54Z","_id":"13410","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"user_id":"458","year":"2018","quality_controlled":"1","issue":"1","title":"Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]","publisher":"American Physical Society","date_created":"2019-09-20T11:28:23Z","file":[{"file_id":"18536","file_name":"PhysRevMaterials.2.019902.pdf","access_level":"open_access","title":"Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]","description":"© 2018 American Physical Society","file_size":178961,"creator":"schindlm","date_created":"2020-08-28T09:11:59Z","date_updated":"2020-08-30T14:34:54Z","relation":"main_file","content_type":"application/pdf"}],"publication":"Physical Review Materials","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000419778500006"]}},{"type":"journal_article","publication":"OPTICS EXPRESS","abstract":[{"lang":"eng","text":"In this work we study the impact of ion implantation on the nonlinear optical properties in MgO:LiNbO3 via confocal second-harmonic microscopy. In detail, we spatially characterize the nonlinear susceptibility in carbon-ion implanted lithium niobate planar waveguides for different implantation energies and fluences, as well as the effect of annealing. In a further step, a computational simulation is used to calculate the implantation range of carbon-ions and the corresponding defect density distribution. A comparison between the simulation and the experimental data indicates that the depth profile of the second-order effective nonlinear coefficient is directly connected to the defect density that is induced by the ion irradiation. Furthermore it can be demonstrated that the annealing treatment partially recovers the second-order optical susceptibility."}],"status":"public","project":[{"name":"TRR 142","_id":"53","grant_number":"231447078"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B3","_id":"68","grant_number":"231447078"}],"_id":"3434","user_id":"14931","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"}],"article_type":"original","language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["1094-4087"]},"issue":"18","year":"2017","citation":{"ama":"Spychala KJ, Berth G, Widhalm A, et al. Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3. <i>OPTICS EXPRESS</i>. 2017;(18):21444--21453. doi:<a href=\"https://doi.org/10.1364/OE.25.021444\">10.1364/OE.25.021444</a>","ieee":"K. J. Spychala <i>et al.</i>, “Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3,” <i>OPTICS EXPRESS</i>, no. 18, pp. 21444--21453, 2017, doi: <a href=\"https://doi.org/10.1364/OE.25.021444\">10.1364/OE.25.021444</a>.","chicago":"Spychala, Kai J., Gerhard Berth, Alex Widhalm, Michael Rüsing, Lei Wang, Simone Sanna, and Artur Zrenner. “Impact of Carbon-Ion Implantation on the Nonlinear Optical Susceptibility of LiNbO3.” <i>OPTICS EXPRESS</i>, no. 18 (2017): 21444--21453. <a href=\"https://doi.org/10.1364/OE.25.021444\">https://doi.org/10.1364/OE.25.021444</a>.","mla":"Spychala, Kai J., et al. “Impact of Carbon-Ion Implantation on the Nonlinear Optical Susceptibility of LiNbO3.” <i>OPTICS EXPRESS</i>, no. 18, 2017, pp. 21444--21453, doi:<a href=\"https://doi.org/10.1364/OE.25.021444\">10.1364/OE.25.021444</a>.","bibtex":"@article{Spychala_Berth_Widhalm_Rüsing_Wang_Sanna_Zrenner_2017, title={Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3}, DOI={<a href=\"https://doi.org/10.1364/OE.25.021444\">10.1364/OE.25.021444</a>}, number={18}, journal={OPTICS EXPRESS}, author={Spychala, Kai J. and Berth, Gerhard and Widhalm, Alex and Rüsing, Michael and Wang, Lei and Sanna, Simone and Zrenner, Artur}, year={2017}, pages={21444--21453} }","short":"K.J. Spychala, G. Berth, A. Widhalm, M. Rüsing, L. Wang, S. Sanna, A. Zrenner, OPTICS EXPRESS (2017) 21444--21453.","apa":"Spychala, K. J., Berth, G., Widhalm, A., Rüsing, M., Wang, L., Sanna, S., &#38; Zrenner, A. (2017). Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3. <i>OPTICS EXPRESS</i>, <i>18</i>, 21444--21453. <a href=\"https://doi.org/10.1364/OE.25.021444\">https://doi.org/10.1364/OE.25.021444</a>"},"page":"21444--21453","date_updated":"2023-10-09T08:10:58Z","date_created":"2018-07-05T11:53:46Z","author":[{"first_name":"Kai J.","full_name":"Spychala, Kai J.","last_name":"Spychala"},{"last_name":"Berth","id":"53","full_name":"Berth, Gerhard","first_name":"Gerhard"},{"first_name":"Alex","full_name":"Widhalm, Alex","last_name":"Widhalm"},{"orcid":"0000-0003-4682-4577","last_name":"Rüsing","full_name":"Rüsing, Michael","id":"22501","first_name":"Michael"},{"first_name":"Lei","last_name":"Wang","full_name":"Wang, Lei"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"orcid":"0000-0002-5190-0944","last_name":"Zrenner","full_name":"Zrenner, Artur","id":"606","first_name":"Artur"}],"title":"Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3","doi":"10.1364/OE.25.021444"},{"related_material":{"record":[{"relation":"other","id":"13410","status":"public"}]},"publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["2475-9953"]},"citation":{"mla":"Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>}, 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} }","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(3), Article 034401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 3, Art. no. 034401, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 3 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(3). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>"},"intvolume":"         1","author":[{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"}],"volume":1,"date_updated":"2025-12-05T10:07:07Z","oa":"1","doi":"10.1103/PhysRevMaterials.1.034401","type":"journal_article","status":"public","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"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"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"68","name":"TRR 142 - Subproject B3"}],"_id":"10021","file_date_updated":"2020-08-30T14:36:11Z","article_number":"034401","isi":"1","article_type":"original","issue":"3","quality_controlled":"1","year":"2017","date_created":"2019-05-29T07:42:33Z","publisher":"American Physical Society","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","publication":"Physical Review Materials","file":[{"content_type":"application/pdf","creator":"schindlm","file_name":"PhysRevMaterials.1.034401.pdf","file_size":708075,"relation":"main_file","date_created":"2020-08-27T19:39:54Z","date_updated":"2020-08-30T14:36:11Z","access_level":"open_access","file_id":"18467","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","description":"© 2017 American Physical Society"}],"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."}],"external_id":{"isi":["000416562300001"]},"language":[{"iso":"eng"}],"ddc":["530"]},{"file_date_updated":"2020-08-30T14:38:50Z","article_number":"054406","isi":"1","article_type":"original","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"user_id":"16199","_id":"13416","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"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"status":"public","type":"journal_article","doi":"10.1103/PhysRevMaterials.1.054406","volume":1,"author":[{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"}],"date_updated":"2025-12-05T10:14:23Z","oa":"1","intvolume":"         1","citation":{"apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(5), Article 054406. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>}, number={5054406}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, Art. no. 054406, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>"},"publication_identifier":{"eissn":["2475-9953"]},"has_accepted_license":"1","publication_status":"published","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000416586100003"]},"file":[{"date_created":"2020-08-27T19:43:49Z","creator":"schindlm","date_updated":"2020-08-30T14:38:50Z","file_id":"18468","file_name":"PhysRevMaterials.1.054406.pdf","access_level":"open_access","file_size":1417182,"description":"© 2017 American Physical Society","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","content_type":"application/pdf","relation":"main_file"}],"abstract":[{"lang":"eng","text":"The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples."}],"publication":"Physical Review Materials","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","date_created":"2019-09-20T11:54:25Z","publisher":"American Physical Society","year":"2017","issue":"5","quality_controlled":"1"},{"user_id":"14931","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"288"}],"project":[{"grant_number":"231447078","_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"68","name":"TRR 142 - Subproject B3","grant_number":"231447078"}],"_id":"4239","language":[{"iso":"eng"}],"article_type":"original","article_number":"044103","type":"journal_article","publication":"Journal of Applied Physics","status":"public","abstract":[{"text":"Confocal Raman spectroscopy is applied to identify ferroelectric domain structure sensitive\r\nphonon modes in potassium titanyl phosphate. Therefore, polarization-dependent measurements in\r\nvarious scattering configurations have been performed to characterize the fundamental Raman\r\nspectra of the material. The obtained spectra are discussed qualitatively based on an internal mode\r\nassignment. In the main part of this work, we have characterized z-cut periodically poled potassium\r\ntitanyl phosphate in terms of polarity- and structure-sensitive phonon modes. Here, we find vibrations\r\nwhose intensities are linked to the ferroelectric domain walls. We interpret this in terms of\r\nchanges in the polarizability originating from strain induced by domain boundaries and the inner\r\nfield distribution. Hence, a direct and 3D visualization of ferroelectric domain structures becomes\r\npossible in potassium titanyl phosphate.","lang":"eng"}],"author":[{"last_name":"Rüsing","orcid":"0000-0003-4682-4577","id":"22501","full_name":"Rüsing, Michael","first_name":"Michael"},{"full_name":"Eigner, Christof","id":"13244","last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","first_name":"Christof"},{"full_name":"Mackwitz, P.","last_name":"Mackwitz","first_name":"P."},{"id":"53","full_name":"Berth, Gerhard","last_name":"Berth","first_name":"Gerhard"},{"last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263","first_name":"Christine"},{"first_name":"Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944","full_name":"Zrenner, Artur","id":"606"}],"date_created":"2018-08-29T08:21:00Z","volume":119,"date_updated":"2023-10-09T08:32:15Z","publisher":"AIP Publishing","doi":"10.1063/1.4940964","title":"Identification of ferroelectric domain structure sensitive phonon modes in potassium titanyl phosphate: A fundamental study","issue":"4","publication_status":"published","publication_identifier":{"issn":["0021-8979","1089-7550"]},"citation":{"apa":"Rüsing, M., Eigner, C., Mackwitz, P., Berth, G., Silberhorn, C., &#38; Zrenner, A. (2016). Identification of ferroelectric domain structure sensitive phonon modes in potassium titanyl phosphate: A fundamental study. <i>Journal of Applied Physics</i>, <i>119</i>(4), Article 044103. <a href=\"https://doi.org/10.1063/1.4940964\">https://doi.org/10.1063/1.4940964</a>","short":"M. Rüsing, C. Eigner, P. Mackwitz, G. Berth, C. Silberhorn, A. Zrenner, Journal of Applied Physics 119 (2016).","bibtex":"@article{Rüsing_Eigner_Mackwitz_Berth_Silberhorn_Zrenner_2016, title={Identification of ferroelectric domain structure sensitive phonon modes in potassium titanyl phosphate: A fundamental study}, volume={119}, DOI={<a href=\"https://doi.org/10.1063/1.4940964\">10.1063/1.4940964</a>}, number={4044103}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Rüsing, Michael and Eigner, Christof and Mackwitz, P. and Berth, Gerhard and Silberhorn, Christine and Zrenner, Artur}, year={2016} }","mla":"Rüsing, Michael, et al. “Identification of Ferroelectric Domain Structure Sensitive Phonon Modes in Potassium Titanyl Phosphate: A Fundamental Study.” <i>Journal of Applied Physics</i>, vol. 119, no. 4, 044103, AIP Publishing, 2016, doi:<a href=\"https://doi.org/10.1063/1.4940964\">10.1063/1.4940964</a>.","ama":"Rüsing M, Eigner C, Mackwitz P, Berth G, Silberhorn C, Zrenner A. Identification of ferroelectric domain structure sensitive phonon modes in potassium titanyl phosphate: A fundamental study. <i>Journal of Applied Physics</i>. 2016;119(4). doi:<a href=\"https://doi.org/10.1063/1.4940964\">10.1063/1.4940964</a>","chicago":"Rüsing, Michael, Christof Eigner, P. Mackwitz, Gerhard Berth, Christine Silberhorn, and Artur Zrenner. “Identification of Ferroelectric Domain Structure Sensitive Phonon Modes in Potassium Titanyl Phosphate: A Fundamental Study.” <i>Journal of Applied Physics</i> 119, no. 4 (2016). <a href=\"https://doi.org/10.1063/1.4940964\">https://doi.org/10.1063/1.4940964</a>.","ieee":"M. Rüsing, C. Eigner, P. Mackwitz, G. Berth, C. Silberhorn, and A. Zrenner, “Identification of ferroelectric domain structure sensitive phonon modes in potassium titanyl phosphate: A fundamental study,” <i>Journal of Applied Physics</i>, vol. 119, no. 4, Art. no. 044103, 2016, doi: <a href=\"https://doi.org/10.1063/1.4940964\">10.1063/1.4940964</a>."},"intvolume":"       119","year":"2016"},{"volume":108,"date_created":"2018-08-29T08:16:14Z","author":[{"first_name":"P.","last_name":"Mackwitz","full_name":"Mackwitz, P."},{"orcid":"0000-0003-4682-4577","last_name":"Rüsing","full_name":"Rüsing, Michael","id":"22501","first_name":"Michael"},{"first_name":"Gerhard","full_name":"Berth, Gerhard","id":"53","last_name":"Berth"},{"first_name":"A.","last_name":"Widhalm","full_name":"Widhalm, A."},{"first_name":"K.","full_name":"Müller, K.","last_name":"Müller"},{"orcid":"0000-0002-5190-0944","last_name":"Zrenner","id":"606","full_name":"Zrenner, Artur","first_name":"Artur"}],"publisher":"AIP Publishing","date_updated":"2023-10-09T08:05:45Z","doi":"10.1063/1.4946010","title":"Periodic domain inversion in x-cut single-crystal lithium niobate thin film","issue":"15","publication_identifier":{"issn":["0003-6951","1077-3118"]},"publication_status":"published","intvolume":"       108","citation":{"ama":"Mackwitz P, Rüsing M, Berth G, Widhalm A, Müller K, Zrenner A. Periodic domain inversion in x-cut single-crystal lithium niobate thin film. <i>Applied Physics Letters</i>. 2016;108(15). doi:<a href=\"https://doi.org/10.1063/1.4946010\">10.1063/1.4946010</a>","ieee":"P. Mackwitz, M. Rüsing, G. Berth, A. Widhalm, K. Müller, and A. Zrenner, “Periodic domain inversion in x-cut single-crystal lithium niobate thin film,” <i>Applied Physics Letters</i>, vol. 108, no. 15, Art. no. 152902, 2016, doi: <a href=\"https://doi.org/10.1063/1.4946010\">10.1063/1.4946010</a>.","chicago":"Mackwitz, P., Michael Rüsing, Gerhard Berth, A. Widhalm, K. Müller, and Artur Zrenner. “Periodic Domain Inversion in X-Cut Single-Crystal Lithium Niobate Thin Film.” <i>Applied Physics Letters</i> 108, no. 15 (2016). <a href=\"https://doi.org/10.1063/1.4946010\">https://doi.org/10.1063/1.4946010</a>.","apa":"Mackwitz, P., Rüsing, M., Berth, G., Widhalm, A., Müller, K., &#38; Zrenner, A. (2016). Periodic domain inversion in x-cut single-crystal lithium niobate thin film. <i>Applied Physics Letters</i>, <i>108</i>(15), Article 152902. <a href=\"https://doi.org/10.1063/1.4946010\">https://doi.org/10.1063/1.4946010</a>","bibtex":"@article{Mackwitz_Rüsing_Berth_Widhalm_Müller_Zrenner_2016, title={Periodic domain inversion in x-cut single-crystal lithium niobate thin film}, volume={108}, DOI={<a href=\"https://doi.org/10.1063/1.4946010\">10.1063/1.4946010</a>}, number={15152902}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Mackwitz, P. and Rüsing, Michael and Berth, Gerhard and Widhalm, A. and Müller, K. and Zrenner, Artur}, year={2016} }","mla":"Mackwitz, P., et al. “Periodic Domain Inversion in X-Cut Single-Crystal Lithium Niobate Thin Film.” <i>Applied Physics Letters</i>, vol. 108, no. 15, 152902, AIP Publishing, 2016, doi:<a href=\"https://doi.org/10.1063/1.4946010\">10.1063/1.4946010</a>.","short":"P. Mackwitz, M. Rüsing, G. Berth, A. Widhalm, K. Müller, A. Zrenner, Applied Physics Letters 108 (2016)."},"year":"2016","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"}],"user_id":"14931","_id":"4237","project":[{"_id":"53","name":"TRR 142","grant_number":"231447078"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B3","_id":"68","grant_number":"231447078"}],"language":[{"iso":"eng"}],"article_type":"original","article_number":"152902","publication":"Applied Physics Letters","type":"journal_article","status":"public","abstract":[{"lang":"eng","text":"We report the fabrication of periodically poled domain patterns in x-cut lithium niobate thin-film.\r\nHere, thin films on insulator have drawn particular attention due to their intrinsic waveguiding\r\nproperties offering high mode confinement and smaller devices compared to in-diffused waveguides\r\nin bulk material. In contrast to z-cut thin film lithium niobate, the x-cut geometry does not\r\nrequire back electrodes for poling. Further, the x-cut geometry grants direct access to the largest\r\nnonlinear and electro-optical tensor element, which overall promises smaller devices. The domain\r\ninversion was realized via electric field poling utilizing deposited aluminum top electrodes on a\r\nstack of LN thin film/SiO2 layer/Bulk LN, which were patterned by optical lithography. The periodic\r\ndomain inversion was verified by non-invasive confocal second harmonic microscopy. Our\r\nresults show domain patterns in accordance to the electrode mask layout. The second harmonic signatures\r\ncan be interpreted in terms of spatially, overlapping domain filaments which start their\r\ngrowth on the þz side."}]},{"article_type":"original","_id":"4240","project":[{"grant_number":"231447078","name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"grant_number":"231447078","name":"TRR 142 - Subproject B3","_id":"68"}],"department":[{"_id":"15"},{"_id":"230"},{"_id":"35"}],"user_id":"14931","status":"public","type":"journal_article","doi":"10.1002/pssb.201552592","date_updated":"2023-10-09T08:48:35Z","volume":253,"author":[{"first_name":"Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577","full_name":"Rüsing, Michael","id":"22501"},{"last_name":"Wecker","full_name":"Wecker, T.","first_name":"T."},{"first_name":"Gerhard","last_name":"Berth","id":"53","full_name":"Berth, Gerhard"},{"id":"14","full_name":"As, Donat Josef","orcid":"0000-0003-1121-3565","last_name":"As","first_name":"Donat Josef"},{"last_name":"Zrenner","orcid":"0000-0002-5190-0944","id":"606","full_name":"Zrenner, Artur","first_name":"Artur"}],"intvolume":"       253","page":"778-782","citation":{"ama":"Rüsing M, Wecker T, Berth G, As DJ, Zrenner A. Joint Raman spectroscopy and HRXRD investigation of cubic gallium nitride layers grown on 3C-SiC. <i>physica status solidi (b)</i>. 2016;253(4):778-782. doi:<a href=\"https://doi.org/10.1002/pssb.201552592\">10.1002/pssb.201552592</a>","chicago":"Rüsing, Michael, T. Wecker, Gerhard Berth, Donat Josef As, and Artur Zrenner. “Joint Raman Spectroscopy and HRXRD Investigation of Cubic Gallium Nitride Layers Grown on 3C-SiC.” <i>Physica Status Solidi (b)</i> 253, no. 4 (2016): 778–82. <a href=\"https://doi.org/10.1002/pssb.201552592\">https://doi.org/10.1002/pssb.201552592</a>.","ieee":"M. Rüsing, T. Wecker, G. Berth, D. J. As, and A. Zrenner, “Joint Raman spectroscopy and HRXRD investigation of cubic gallium nitride layers grown on 3C-SiC,” <i>physica status solidi (b)</i>, vol. 253, no. 4, pp. 778–782, 2016, doi: <a href=\"https://doi.org/10.1002/pssb.201552592\">10.1002/pssb.201552592</a>.","apa":"Rüsing, M., Wecker, T., Berth, G., As, D. J., &#38; Zrenner, A. (2016). Joint Raman spectroscopy and HRXRD investigation of cubic gallium nitride layers grown on 3C-SiC. <i>Physica Status Solidi (b)</i>, <i>253</i>(4), 778–782. <a href=\"https://doi.org/10.1002/pssb.201552592\">https://doi.org/10.1002/pssb.201552592</a>","bibtex":"@article{Rüsing_Wecker_Berth_As_Zrenner_2016, title={Joint Raman spectroscopy and HRXRD investigation of cubic gallium nitride layers grown on 3C-SiC}, volume={253}, DOI={<a href=\"https://doi.org/10.1002/pssb.201552592\">10.1002/pssb.201552592</a>}, number={4}, journal={physica status solidi (b)}, publisher={Wiley}, author={Rüsing, Michael and Wecker, T. and Berth, Gerhard and As, Donat Josef and Zrenner, Artur}, year={2016}, pages={778–782} }","short":"M. Rüsing, T. Wecker, G. Berth, D.J. As, A. Zrenner, Physica Status Solidi (b) 253 (2016) 778–782.","mla":"Rüsing, Michael, et al. “Joint Raman Spectroscopy and HRXRD Investigation of Cubic Gallium Nitride Layers Grown on 3C-SiC.” <i>Physica Status Solidi (b)</i>, vol. 253, no. 4, Wiley, 2016, pp. 778–82, doi:<a href=\"https://doi.org/10.1002/pssb.201552592\">10.1002/pssb.201552592</a>."},"publication_identifier":{"issn":["0370-1972"]},"publication_status":"published","keyword":["cubic gallium nitride","dislocation density","HRXRD","Raman spectroscopy"],"language":[{"iso":"eng"}],"abstract":[{"text":"Cubic gallium nitride (GaN) films are analyzed with highresolution X-ray diffraction (HRXRD) and Raman spectroscopy. Several cubic GaN layers were grown on 3C-SiC (001) substrate by radio-frequency plasma-assisted molecular beam epitaxy. The layer thickness of the cubic GaN was varied between 75 and 505 nm. The HRXRD analysis reveals a reduction of the full-width at half-maximum (FWHM) of omega scans for growing layer thicknesses, which is caused by a partial compensation of defects. The Raman characterization confirms well-formed c-GaN layers. A more detailed examination of the longitudinal optical mode hints at a correlation of the FWHM of the Raman mode with the dislocation density, which shows the possibility to determine dislocation densities by Ramanspectroscopy on a micrometer scale, which is not possible by HRXRD. Furthermore, this Raman analysis shows that normalized Raman spectra present an alternative way to determine layer thicknesses of thin GaN films.","lang":"eng"}],"publication":"physica status solidi (b)","title":"Joint Raman spectroscopy and HRXRD investigation of cubic gallium nitride layers grown on 3C-SiC","publisher":"Wiley","date_created":"2018-08-29T08:24:01Z","year":"2016","issue":"4"},{"publication":"Physical Review B","type":"journal_article","status":"public","abstract":[{"text":"Congruent lithium niobate and lithium tantalate mixed crystals have been grown over the complete\r\ncompositional range with the Czochralski method. The structural and vibrational properties of the mixed\r\ncrystals are studied extensively by x-ray diffraction measurements, Raman spectroscopy, and density functional\r\ntheory. The measured lattice parameters and vibrational frequencies are in good agreement with our theoretical\r\npredictions. The observed dependence of the Raman frequencies on the crystal composition is discussed on the\r\nbasis of the calculated phonon displacement patterns. The phononic contribution to the static dielectric tensor\r\nis calculated by means of the generalized Lyddane-Sachs-Teller relation. Due to the pronounced dependence of\r\nthe optical response on the Ta concentration, lithium niobate tantalate mixed crystals represent a perfect model\r\nsystem to study the properties of uniaxial mixed ferroelectric materials for application in integrated optics.","lang":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"user_id":"22501","_id":"10026","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53","grant_number":"231447078"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4","grant_number":"231447078"},{"_id":"68","name":"TRR 142 - Subproject B3","grant_number":"231447078"}],"funded_apc":"1","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","citation":{"bibtex":"@article{Rüsing_Sanna_Neufeld_Berth_Schmidt_Zrenner_Yu_Wang_Zhang_2016, title={Vibrational properties of LiNb1−xTaxO3 mixed crystals}, DOI={<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>}, journal={Physical Review B}, author={Rüsing, Michael and Sanna, Simone and Neufeld, Sergej and Berth, Gerhard and Schmidt, Wolf Gero and Zrenner, Artur and Yu, H. and Wang, Y. and Zhang, H.}, year={2016} }","mla":"Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” <i>Physical Review B</i>, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>.","short":"M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).","apa":"Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., Yu, H., Wang, Y., &#38; Zhang, H. (2016). Vibrational properties of LiNb1−xTaxO3 mixed crystals. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.93.184305\">https://doi.org/10.1103/physrevb.93.184305</a>","ama":"Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3 mixed crystals. <i>Physical Review B</i>. Published online 2016. doi:<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>","chicago":"Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” <i>Physical Review B</i>, 2016. <a href=\"https://doi.org/10.1103/physrevb.93.184305\">https://doi.org/10.1103/physrevb.93.184305</a>.","ieee":"M. Rüsing <i>et al.</i>, “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” <i>Physical Review B</i>, 2016, doi: <a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>."},"year":"2016","date_created":"2019-05-29T07:55:07Z","author":[{"id":"22501","full_name":"Rüsing, Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","first_name":"Michael"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261","first_name":"Sergej"},{"id":"53","full_name":"Berth, Gerhard","last_name":"Berth","first_name":"Gerhard"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Artur","full_name":"Zrenner, Artur","id":"606","last_name":"Zrenner","orcid":"0000-0002-5190-0944"},{"first_name":"H.","last_name":"Yu","full_name":"Yu, H."},{"last_name":"Wang","full_name":"Wang, Y.","first_name":"Y."},{"first_name":"H.","full_name":"Zhang, H.","last_name":"Zhang"}],"date_updated":"2023-10-11T07:28:32Z","doi":"10.1103/physrevb.93.184305","title":"Vibrational properties of LiNb1−xTaxO3 mixed crystals"},{"language":[{"iso":"eng"}],"abstract":[{"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.","lang":"eng"}],"publication":"Physical Review B","title":"Raman scattering efficiency in LiTaO3 and LiNbO3 crystals","date_created":"2018-08-30T13:51:38Z","publisher":"American Physical Society (APS)","year":"2015","issue":"22","funded_apc":"1","article_type":"original","user_id":"22501","department":[{"_id":"15"},{"_id":"230"}],"project":[{"grant_number":"231447078","name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"68","name":"TRR 142 - Subproject B3","grant_number":"231447078"},{"name":"TRR 142 - Subproject B4","_id":"69","grant_number":"231447078"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"4332","status":"public","type":"journal_article","doi":"10.1103/physrevb.91.224302","author":[{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261","first_name":"Sergej"},{"first_name":"Michael","id":"22501","full_name":"Rüsing, Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577"},{"first_name":"Gerhard","last_name":"Berth","id":"53","full_name":"Berth, Gerhard"},{"id":"606","full_name":"Zrenner, Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","first_name":"Artur"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"volume":91,"date_updated":"2023-10-11T07:25:58Z","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>","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>.","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>.","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>","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>.","short":"S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015)."},"intvolume":"        91","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]}},{"status":"public","type":"journal_article","publication":"Computational Materials Science","language":[{"iso":"eng"}],"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 B3","_id":"68"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"_id":"13504","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"year":"2015","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>","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>.","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>.","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>","short":"S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015) 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>.","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} }"},"intvolume":"       103","page":"145-150","publication_status":"published","publication_identifier":{"issn":["0927-0256"]},"title":"Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles","doi":"10.1016/j.commatsci.2015.03.025","date_updated":"2025-12-05T10:37:16Z","author":[{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."},{"last_name":"Dues","full_name":"Dues, C.","first_name":"C."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_created":"2019-09-30T13:06:04Z","volume":103},{"date_updated":"2025-12-05T10:36:22Z","author":[{"full_name":"Sanson, A.","last_name":"Sanson","first_name":"A."},{"last_name":"Zaltron","full_name":"Zaltron, A.","first_name":"A."},{"last_name":"Argiolas","full_name":"Argiolas, N.","first_name":"N."},{"last_name":"Sada","full_name":"Sada, C.","first_name":"C."},{"last_name":"Bazzan","full_name":"Bazzan, M.","first_name":"M."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."}],"date_created":"2019-09-30T13:19:05Z","volume":91,"title":"Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals","doi":"10.1103/physrevb.91.094109","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"year":"2015","citation":{"short":"A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B 91 (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>.","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} }","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>","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>.","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>.","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>"},"intvolume":"        91","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_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"}],"_id":"13506","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"}],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Physical Review B","status":"public"},{"status":"public","type":"journal_article","publication":"Applied Surface Science","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"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":"13515","citation":{"apa":"Sanna, S., Hölscher, R., &#38; Schmidt, W. G. (2014). Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. <i>Applied Surface Science</i>, 70–78. <a href=\"https://doi.org/10.1016/j.apsusc.2014.01.104\">https://doi.org/10.1016/j.apsusc.2014.01.104</a>","bibtex":"@article{Sanna_Hölscher_Schmidt_2014, title={Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge}, DOI={<a href=\"https://doi.org/10.1016/j.apsusc.2014.01.104\">10.1016/j.apsusc.2014.01.104</a>}, journal={Applied Surface Science}, author={Sanna, S. and Hölscher, R. and Schmidt, Wolf Gero}, year={2014}, pages={70–78} }","short":"S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.","mla":"Sanna, S., et al. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.” <i>Applied Surface Science</i>, 2014, pp. 70–78, doi:<a href=\"https://doi.org/10.1016/j.apsusc.2014.01.104\">10.1016/j.apsusc.2014.01.104</a>.","ama":"Sanna S, Hölscher R, Schmidt WG. Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. <i>Applied Surface Science</i>. Published online 2014:70-78. doi:<a href=\"https://doi.org/10.1016/j.apsusc.2014.01.104\">10.1016/j.apsusc.2014.01.104</a>","ieee":"S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge,” <i>Applied Surface Science</i>, pp. 70–78, 2014, doi: <a href=\"https://doi.org/10.1016/j.apsusc.2014.01.104\">10.1016/j.apsusc.2014.01.104</a>.","chicago":"Sanna, S., R. Hölscher, and Wolf Gero Schmidt. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.” <i>Applied Surface Science</i>, 2014, 70–78. <a href=\"https://doi.org/10.1016/j.apsusc.2014.01.104\">https://doi.org/10.1016/j.apsusc.2014.01.104</a>."},"page":"70-78","year":"2014","publication_status":"published","publication_identifier":{"issn":["0169-4332"]},"doi":"10.1016/j.apsusc.2014.01.104","title":"Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge","date_created":"2019-09-30T13:40:10Z","author":[{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"full_name":"Hölscher, R.","last_name":"Hölscher","first_name":"R."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_updated":"2025-12-05T10:31:53Z"}]