[{"volume":2017,"ddc":["530"],"user_id":"16199","publisher":"Hindawi","_id":"10023","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000394873300001"]},"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"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","isi":"1","citation":{"short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).","chicago":"Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i> 2017 (2017). <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>.","ieee":"F. Schmidt <i>et al.</i>, “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” <i>Advances in Materials Science and Engineering</i>, vol. 2017, Art. no. 3981317, 2017, doi: <a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>, <i>2017</i>, Article 3981317. <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>","bibtex":"@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title={Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}, volume={2017}, DOI={<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>}, number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi}, author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }","ama":"Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>. 2017;2017. doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>","mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i>, vol. 2017, 3981317, Hindawi, 2017, doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>."},"file_date_updated":"2020-08-30T14:37:31Z","doi":"10.1155/2017/3981317","language":[{"iso":"eng"}],"article_number":"3981317","intvolume":"      2017","article_type":"original","date_updated":"2025-12-05T09:58:11Z","publication_status":"published","publication_identifier":{"issn":["1687-8434"],"eissn":["1687-8442"]},"author":[{"id":"35251","last_name":"Schmidt","first_name":"Falko","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko"},{"full_name":"Landmann, Marc","last_name":"Landmann","first_name":"Marc"},{"last_name":"Rauls","first_name":"Eva","full_name":"Rauls, Eva"},{"first_name":"Nicola","last_name":"Argiolas","full_name":"Argiolas, Nicola"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458"}],"year":"2017","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-05-29T07:48:32Z","file":[{"description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2020-08-28T09:27:19Z","creator":"schindlm","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","content_type":"application/pdf","file_id":"18538","date_updated":"2020-08-30T14:37:31Z","relation":"main_file","access_level":"open_access","file_size":985948,"file_name":"3981317.pdf"}],"abstract":[{"lang":"eng","text":"We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material."}],"publication":"Advances in Materials Science and Engineering"},{"article_number":"034401","language":[{"iso":"eng"}],"doi":"10.1103/PhysRevMaterials.1.034401","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","year":"2017","publication_identifier":{"issn":["2475-9953"]},"author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"publication_status":"published","date_updated":"2025-12-05T10:07:07Z","article_type":"original","intvolume":"         1","file":[{"description":"© 2017 American Physical Society","date_created":"2020-08-27T19:39:54Z","creator":"schindlm","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","file_id":"18467","content_type":"application/pdf","relation":"main_file","date_updated":"2020-08-30T14:36:11Z","file_name":"PhysRevMaterials.1.034401.pdf","access_level":"open_access","file_size":708075}],"date_created":"2019-05-29T07:42:33Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"publication":"Physical Review Materials","issue":"3","related_material":{"record":[{"relation":"other","id":"13410","status":"public"}]},"abstract":[{"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.","lang":"eng"}],"publisher":"American Physical Society","_id":"10021","user_id":"16199","ddc":["530"],"volume":1,"status":"public","has_accepted_license":"1","external_id":{"isi":["000416562300001"]},"oa":"1","file_date_updated":"2020-08-30T14:36:11Z","isi":"1","citation":{"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>","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} }","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>.","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>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (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>."},"quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"TRR 142 - Subproject B3","_id":"68"}]},{"publication":"Physical Review Materials","issue":"5","abstract":[{"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.","lang":"eng"}],"date_created":"2019-09-20T11:54:25Z","file":[{"content_type":"application/pdf","file_id":"18468","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","access_level":"open_access","file_size":1417182,"file_name":"PhysRevMaterials.1.054406.pdf","date_updated":"2020-08-30T14:38:50Z","relation":"main_file","date_created":"2020-08-27T19:43:49Z","description":"© 2017 American Physical Society","creator":"schindlm"}],"department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"type":"journal_article","publication_identifier":{"eissn":["2475-9953"]},"author":[{"last_name":"Friedrich","first_name":"Michael","full_name":"Friedrich, Michael"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","id":"468"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","id":"458"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","year":"2017","intvolume":"         1","article_type":"original","date_updated":"2025-12-05T10:14:23Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"054406","doi":"10.1103/PhysRevMaterials.1.054406","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>","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>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","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>.","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>.","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>","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} }"},"isi":"1","file_date_updated":"2020-08-30T14:38:50Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"quality_controlled":"1","external_id":{"isi":["000416586100003"]},"oa":"1","status":"public","has_accepted_license":"1","_id":"13416","publisher":"American Physical Society","volume":1,"ddc":["530"],"user_id":"16199"},{"language":[{"iso":"eng"}],"doi":"10.1103/physrevb.95.155310","year":"2017","title":"Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Landmann, M.","last_name":"Landmann","first_name":"M."},{"last_name":"Rauls","first_name":"E.","full_name":"Rauls, E."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_updated":"2025-12-05T10:11:42Z","publication_status":"published","intvolume":"        95","date_created":"2019-09-20T12:04:03Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"publication":"Physical Review B","issue":"15","_id":"13421","funded_apc":"1","user_id":"16199","volume":95,"status":"public","citation":{"ieee":"M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>.","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>, <i>95</i>(15). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>","chicago":"Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i> 95, no. 15 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>.","short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).","mla":"Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>.","bibtex":"@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>}, number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}, year={2017} }","ama":"Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. 2017;95(15). doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>"},"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":"66","name":"TRR 142 - Subproject B1"},{"name":"TRR 142 - Subproject B4","_id":"69"}]},{"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":"69","name":"TRR 142 - Subproject B4"}],"citation":{"mla":"Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” <i>Physical Review B</i>, vol. 96, no. 23, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.96.235206\">10.1103/physrevb.96.235206</a>.","ama":"Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. <i>Physical Review B</i>. 2017;96(23). doi:<a href=\"https://doi.org/10.1103/physrevb.96.235206\">10.1103/physrevb.96.235206</a>","bibtex":"@article{Riefer_Schmidt_2017, title={Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides}, volume={96}, DOI={<a href=\"https://doi.org/10.1103/physrevb.96.235206\">10.1103/physrevb.96.235206</a>}, number={23}, journal={Physical Review B}, author={Riefer, A. and Schmidt, Wolf Gero}, year={2017} }","apa":"Riefer, A., &#38; Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. <i>Physical Review B</i>, <i>96</i>(23). <a href=\"https://doi.org/10.1103/physrevb.96.235206\">https://doi.org/10.1103/physrevb.96.235206</a>","ieee":"A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” <i>Physical Review B</i>, vol. 96, no. 23, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.96.235206\">10.1103/physrevb.96.235206</a>.","chicago":"Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” <i>Physical Review B</i> 96, no. 23 (2017). <a href=\"https://doi.org/10.1103/physrevb.96.235206\">https://doi.org/10.1103/physrevb.96.235206</a>.","short":"A. Riefer, W.G. Schmidt, Physical Review B 96 (2017)."},"status":"public","volume":96,"user_id":"16199","funded_apc":"1","_id":"13414","publication":"Physical Review B","issue":"23","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"27"},{"_id":"429"}],"type":"journal_article","date_created":"2019-09-20T11:42:24Z","intvolume":"        96","publication_status":"published","date_updated":"2025-12-05T10:15:21Z","author":[{"last_name":"Riefer","first_name":"A.","full_name":"Riefer, A."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"year":"2017","title":"Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides","doi":"10.1103/physrevb.96.235206","language":[{"iso":"eng"}]},{"article_number":"215702","language":[{"iso":"eng"}],"pmid":"1","doi":"10.1088/1361-648x/aa6b2a","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","year":"2017","author":[{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"first_name":"Nils","last_name":"Weber","full_name":"Weber, Nils"},{"last_name":"Mund","first_name":"Johannes","full_name":"Mund, Johannes"},{"full_name":"Yakovlev, Dmitri R.","first_name":"Dmitri R.","last_name":"Yakovlev"},{"full_name":"Bayer, Manfred","last_name":"Bayer","first_name":"Manfred"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"orcid":"https://orcid.org/0000-0002-3787-3572","last_name":"Meier","first_name":"Cedrik","full_name":"Meier, Cedrik","id":"20798"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"eissn":["1361-648X"],"issn":["0953-8984"]},"publication_status":"published","date_updated":"2025-12-16T11:07:33Z","article_type":"original","intvolume":"        29","file":[{"relation":"main_file","date_updated":"2020-08-30T14:34:08Z","file_name":"Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf","file_size":2551657,"access_level":"closed","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","file_id":"18574","content_type":"application/pdf","creator":"schindlm","description":"© 2017 IOP Publishing Ltd","date_created":"2020-08-28T14:01:15Z"}],"date_created":"2019-02-04T13:46:58Z","type":"journal_article","department":[{"_id":"287"},{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"429"},{"_id":"27"}],"publication":"Journal of Physics: Condensed Matter","issue":"21","abstract":[{"lang":"eng","text":"The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the G0W0 (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO."}],"_id":"7481","publisher":"IOP Publishing","user_id":"16199","ddc":["530"],"volume":29,"status":"public","has_accepted_license":"1","external_id":{"pmid":["28374685"],"isi":["000400093100001"]},"file_date_updated":"2020-08-30T14:34:08Z","isi":"1","citation":{"bibtex":"@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017, title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations}, volume={29}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>}, number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev, Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt, Wolf Gero}, year={2017} }","ama":"Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>. 2017;29(21). doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>","mla":"Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>.","short":"A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).","chicago":"Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i> 29, no. 21 (2017). <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>.","ieee":"A. Riefer <i>et al.</i>, “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, Art. no. 215702, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>.","apa":"Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A., Meier, C., &#38; Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>, <i>29</i>(21), Article 215702. <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>"},"quality_controlled":"1","project":[{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"66","name":"TRR 142 - Subproject B1"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"project":[{"name":"TRR 142 - Subproject B1","_id":"66"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"citation":{"chicago":"Poltavtsev, S. V., A. N. Kosarev, I. A. Akimov, D. R. Yakovlev, S. Sadofev, J. Puls, S. P. Hoffmann, et al. “Time-Resolved Photon Echoes from Donor-Bound Excitons in ZnO Epitaxial Layers.” <i>Physical Review B</i> 96, no. 3 (2017). <a href=\"https://doi.org/10.1103/physrevb.96.035203\">https://doi.org/10.1103/physrevb.96.035203</a>.","short":"S.V. Poltavtsev, A.N. Kosarev, I.A. Akimov, D.R. Yakovlev, S. Sadofev, J. Puls, S.P. Hoffmann, M. Albert, C. Meier, T. Meier, M. Bayer, Physical Review B 96 (2017).","ieee":"S. V. Poltavtsev <i>et al.</i>, “Time-resolved photon echoes from donor-bound excitons in ZnO epitaxial layers,” <i>Physical Review B</i>, vol. 96, no. 3, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.96.035203\">10.1103/physrevb.96.035203</a>.","apa":"Poltavtsev, S. V., Kosarev, A. N., Akimov, I. A., Yakovlev, D. R., Sadofev, S., Puls, J., Hoffmann, S. P., Albert, M., Meier, C., Meier, T., &#38; Bayer, M. (2017). Time-resolved photon echoes from donor-bound excitons in ZnO epitaxial layers. <i>Physical Review B</i>, <i>96</i>(3). <a href=\"https://doi.org/10.1103/physrevb.96.035203\">https://doi.org/10.1103/physrevb.96.035203</a>","bibtex":"@article{Poltavtsev_Kosarev_Akimov_Yakovlev_Sadofev_Puls_Hoffmann_Albert_Meier_Meier_et al._2017, title={Time-resolved photon echoes from donor-bound excitons in ZnO epitaxial layers}, volume={96}, DOI={<a href=\"https://doi.org/10.1103/physrevb.96.035203\">10.1103/physrevb.96.035203</a>}, number={3}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Poltavtsev, S. V. and Kosarev, A. N. and Akimov, I. A. and Yakovlev, D. R. and Sadofev, S. and Puls, J. and Hoffmann, S. P. and Albert, M. and Meier, Cedrik and Meier, Torsten and et al.}, year={2017} }","ama":"Poltavtsev SV, Kosarev AN, Akimov IA, et al. Time-resolved photon echoes from donor-bound excitons in ZnO epitaxial layers. <i>Physical Review B</i>. 2017;96(3). doi:<a href=\"https://doi.org/10.1103/physrevb.96.035203\">10.1103/physrevb.96.035203</a>","mla":"Poltavtsev, S. V., et al. “Time-Resolved Photon Echoes from Donor-Bound Excitons in ZnO Epitaxial Layers.” <i>Physical Review B</i>, vol. 96, no. 3, American Physical Society (APS), 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.96.035203\">10.1103/physrevb.96.035203</a>."},"status":"public","volume":96,"user_id":"16199","publisher":"American Physical Society (APS)","_id":"7480","issue":"3","publication":"Physical Review B","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"287"},{"_id":"170"},{"_id":"293"},{"_id":"429"}],"type":"journal_article","date_created":"2019-02-04T13:42:57Z","intvolume":"        96","publication_status":"published","date_updated":"2025-12-16T16:46:01Z","author":[{"last_name":"Poltavtsev","first_name":"S. V.","full_name":"Poltavtsev, S. V."},{"full_name":"Kosarev, A. N.","first_name":"A. N.","last_name":"Kosarev"},{"first_name":"I. A.","last_name":"Akimov","full_name":"Akimov, I. A."},{"full_name":"Yakovlev, D. R.","last_name":"Yakovlev","first_name":"D. R."},{"first_name":"S.","last_name":"Sadofev","full_name":"Sadofev, S."},{"first_name":"J.","last_name":"Puls","full_name":"Puls, J."},{"full_name":"Hoffmann, S. P.","first_name":"S. P.","last_name":"Hoffmann"},{"full_name":"Albert, M.","last_name":"Albert","first_name":"M."},{"id":"20798","full_name":"Meier, Cedrik","first_name":"Cedrik","orcid":"https://orcid.org/0000-0002-3787-3572","last_name":"Meier"},{"full_name":"Meier, Torsten","first_name":"Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072","id":"344"},{"first_name":"M.","last_name":"Bayer","full_name":"Bayer, M."}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"year":"2017","title":"Time-resolved photon echoes from donor-bound excitons in ZnO epitaxial layers","doi":"10.1103/physrevb.96.035203","language":[{"iso":"eng"}]},{"language":[{"iso":"eng"}],"doi":"10.1016/j.spmi.2016.07.006","author":[{"full_name":"Hoffmann, Sandro Phil","last_name":"Hoffmann","first_name":"Sandro Phil"},{"full_name":"Albert, Maximilian","first_name":"Maximilian","last_name":"Albert"},{"id":"20798","first_name":"Cedrik","orcid":"https://orcid.org/0000-0002-3787-3572","last_name":"Meier","full_name":"Meier, Cedrik"}],"publication_identifier":{"issn":["0749-6036"]},"year":"2016","title":"Fabrication of fully undercut ZnO-based photonic crystal membranes with 3D optical confinement","intvolume":"        97","date_updated":"2022-01-06T07:03:39Z","publication_status":"published","date_created":"2019-02-04T13:55:37Z","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"287"}],"type":"journal_article","publication":"Superlattices and Microstructures","publisher":"Elsevier BV","_id":"7484","page":"397-408","volume":97,"user_id":"20798","status":"public","citation":{"ama":"Hoffmann SP, Albert M, Meier C. Fabrication of fully undercut ZnO-based photonic crystal membranes with 3D optical confinement. <i>Superlattices and Microstructures</i>. 2016;97:397-408. doi:<a href=\"https://doi.org/10.1016/j.spmi.2016.07.006\">10.1016/j.spmi.2016.07.006</a>","bibtex":"@article{Hoffmann_Albert_Meier_2016, title={Fabrication of fully undercut ZnO-based photonic crystal membranes with 3D optical confinement}, volume={97}, DOI={<a href=\"https://doi.org/10.1016/j.spmi.2016.07.006\">10.1016/j.spmi.2016.07.006</a>}, journal={Superlattices and Microstructures}, publisher={Elsevier BV}, author={Hoffmann, Sandro Phil and Albert, Maximilian and Meier, Cedrik}, year={2016}, pages={397–408} }","mla":"Hoffmann, Sandro Phil, et al. “Fabrication of Fully Undercut ZnO-Based Photonic Crystal Membranes with 3D Optical Confinement.” <i>Superlattices and Microstructures</i>, vol. 97, Elsevier BV, 2016, pp. 397–408, doi:<a href=\"https://doi.org/10.1016/j.spmi.2016.07.006\">10.1016/j.spmi.2016.07.006</a>.","chicago":"Hoffmann, Sandro Phil, Maximilian Albert, and Cedrik Meier. “Fabrication of Fully Undercut ZnO-Based Photonic Crystal Membranes with 3D Optical Confinement.” <i>Superlattices and Microstructures</i> 97 (2016): 397–408. <a href=\"https://doi.org/10.1016/j.spmi.2016.07.006\">https://doi.org/10.1016/j.spmi.2016.07.006</a>.","short":"S.P. Hoffmann, M. Albert, C. Meier, Superlattices and Microstructures 97 (2016) 397–408.","apa":"Hoffmann, S. P., Albert, M., &#38; Meier, C. (2016). Fabrication of fully undercut ZnO-based photonic crystal membranes with 3D optical confinement. <i>Superlattices and Microstructures</i>, <i>97</i>, 397–408. <a href=\"https://doi.org/10.1016/j.spmi.2016.07.006\">https://doi.org/10.1016/j.spmi.2016.07.006</a>","ieee":"S. P. Hoffmann, M. Albert, and C. Meier, “Fabrication of fully undercut ZnO-based photonic crystal membranes with 3D optical confinement,” <i>Superlattices and Microstructures</i>, vol. 97, pp. 397–408, 2016."},"project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - Subproject B1","_id":"66"},{"_id":"62","name":"TRR 142 - Subproject A5"}]},{"publication_status":"published","date_updated":"2022-01-06T07:03:10Z","intvolume":"        24","year":"2016","title":"Thermochromic modulation of surface plasmon polaritons in vanadium dioxide nanocomposites","author":[{"full_name":"Jostmeier, Thorben","first_name":"Thorben","last_name":"Jostmeier"},{"full_name":"Mangold, Moritz","first_name":"Moritz","last_name":"Mangold"},{"first_name":"Johannes","last_name":"Zimmer","full_name":"Zimmer, Johannes"},{"full_name":"Karl, Helmut","first_name":"Helmut","last_name":"Karl"},{"first_name":"Hubert J.","last_name":"Krenner","full_name":"Krenner, Hubert J."},{"first_name":"Claudia","last_name":"Ruppert","full_name":"Ruppert, Claudia"},{"full_name":"Betz, Markus","last_name":"Betz","first_name":"Markus"}],"publication_identifier":{"issn":["1094-4087"]},"doi":"10.1364/oe.24.017321","article_number":"17321","language":[{"iso":"eng"}],"abstract":[{"text":"We propose and implement a new concept for thermochromic plasmonic elements. It is based on vanadium dioxide (VO2) nanocrystals located in the near field of surface plasmon polaritons supported by an otherwise unstructured gold thin film. When the VO2 undergoes the metal-insulator phase transition, the coupling conditions for conversion of light into propagating surface plasmon polaritons change markedly. In particular, we realize thermochromic plasmonic grating couplers with substantial switching contrast as well as tunable plasmonic couplers in a Kretschmann configuration. The use of VO2 nanocrystals permits highly repetitive switching and room temperature operation. Simulations based on the actual dielectric function of our VO2 nanocrystals agree well with the experiment.","lang":"eng"}],"publication":"Optics Express","issue":"15","type":"journal_article","department":[{"_id":"230"}],"date_created":"2019-01-09T09:34:56Z","status":"public","user_id":"49428","volume":24,"_id":"6533","publisher":"The Optical Society","project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"67","name":"TRR 142 - Subproject B2"}],"citation":{"mla":"Jostmeier, Thorben, et al. “Thermochromic Modulation of Surface Plasmon Polaritons in Vanadium Dioxide Nanocomposites.” <i>Optics Express</i>, vol. 24, no. 15, 17321, The Optical Society, 2016, doi:<a href=\"https://doi.org/10.1364/oe.24.017321\">10.1364/oe.24.017321</a>.","ama":"Jostmeier T, Mangold M, Zimmer J, et al. Thermochromic modulation of surface plasmon polaritons in vanadium dioxide nanocomposites. <i>Optics Express</i>. 2016;24(15). doi:<a href=\"https://doi.org/10.1364/oe.24.017321\">10.1364/oe.24.017321</a>","bibtex":"@article{Jostmeier_Mangold_Zimmer_Karl_Krenner_Ruppert_Betz_2016, title={Thermochromic modulation of surface plasmon polaritons in vanadium dioxide nanocomposites}, volume={24}, DOI={<a href=\"https://doi.org/10.1364/oe.24.017321\">10.1364/oe.24.017321</a>}, number={1517321}, journal={Optics Express}, publisher={The Optical Society}, author={Jostmeier, Thorben and Mangold, Moritz and Zimmer, Johannes and Karl, Helmut and Krenner, Hubert J. and Ruppert, Claudia and Betz, Markus}, year={2016} }","apa":"Jostmeier, T., Mangold, M., Zimmer, J., Karl, H., Krenner, H. J., Ruppert, C., &#38; Betz, M. (2016). Thermochromic modulation of surface plasmon polaritons in vanadium dioxide nanocomposites. <i>Optics Express</i>, <i>24</i>(15). <a href=\"https://doi.org/10.1364/oe.24.017321\">https://doi.org/10.1364/oe.24.017321</a>","ieee":"T. Jostmeier <i>et al.</i>, “Thermochromic modulation of surface plasmon polaritons in vanadium dioxide nanocomposites,” <i>Optics Express</i>, vol. 24, no. 15, 2016.","chicago":"Jostmeier, Thorben, Moritz Mangold, Johannes Zimmer, Helmut Karl, Hubert J. Krenner, Claudia Ruppert, and Markus Betz. “Thermochromic Modulation of Surface Plasmon Polaritons in Vanadium Dioxide Nanocomposites.” <i>Optics Express</i> 24, no. 15 (2016). <a href=\"https://doi.org/10.1364/oe.24.017321\">https://doi.org/10.1364/oe.24.017321</a>.","short":"T. Jostmeier, M. Mangold, J. Zimmer, H. Karl, H.J. Krenner, C. Ruppert, M. Betz, Optics Express 24 (2016)."}},{"status":"public","publisher":"AIP Publishing","_id":"4239","volume":119,"user_id":"14931","citation":{"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>.","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>.","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>","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} }","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>","short":"M. Rüsing, C. Eigner, P. Mackwitz, G. Berth, C. Silberhorn, A. Zrenner, Journal of Applied Physics 119 (2016).","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>."},"project":[{"name":"TRR 142","_id":"53","grant_number":"231447078"},{"name":"TRR 142 - Project Area B","_id":"55"},{"grant_number":"231447078","_id":"68","name":"TRR 142 - Subproject B3"}],"author":[{"id":"22501","orcid":"0000-0003-4682-4577","first_name":"Michael","last_name":"Rüsing","full_name":"Rüsing, Michael"},{"last_name":"Eigner","first_name":"Christof","orcid":"https://orcid.org/0000-0002-5693-3083","full_name":"Eigner, Christof","id":"13244"},{"last_name":"Mackwitz","first_name":"P.","full_name":"Mackwitz, P."},{"full_name":"Berth, Gerhard","first_name":"Gerhard","last_name":"Berth","id":"53"},{"id":"26263","full_name":"Silberhorn, Christine","first_name":"Christine","last_name":"Silberhorn"},{"id":"606","full_name":"Zrenner, Artur","first_name":"Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944"}],"publication_identifier":{"issn":["0021-8979","1089-7550"]},"title":"Identification of ferroelectric domain structure sensitive phonon modes in potassium titanyl phosphate: A fundamental study","year":"2016","intvolume":"       119","article_type":"original","date_updated":"2023-10-09T08:32:15Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"044103","doi":"10.1063/1.4940964","issue":"4","publication":"Journal of Applied Physics","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"}],"date_created":"2018-08-29T08:21:00Z","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"288"}],"type":"journal_article"},{"project":[{"name":"TRR 142","grant_number":"231447078","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B3","grant_number":"231447078","_id":"68"}],"citation":{"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>.","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} }","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>.","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>","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>.","short":"P. Mackwitz, M. Rüsing, G. Berth, A. Widhalm, K. Müller, A. Zrenner, Applied Physics Letters 108 (2016)."},"status":"public","user_id":"14931","volume":108,"publisher":"AIP Publishing","_id":"4237","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."}],"issue":"15","publication":"Applied Physics Letters","type":"journal_article","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"}],"date_created":"2018-08-29T08:16:14Z","publication_status":"published","date_updated":"2023-10-09T08:05:45Z","article_type":"original","intvolume":"       108","year":"2016","title":"Periodic domain inversion in x-cut single-crystal lithium niobate thin film","publication_identifier":{"issn":["0003-6951","1077-3118"]},"author":[{"full_name":"Mackwitz, P.","first_name":"P.","last_name":"Mackwitz"},{"full_name":"Rüsing, Michael","first_name":"Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","id":"22501"},{"full_name":"Berth, Gerhard","last_name":"Berth","first_name":"Gerhard","id":"53"},{"full_name":"Widhalm, A.","last_name":"Widhalm","first_name":"A."},{"first_name":"K.","last_name":"Müller","full_name":"Müller, K."},{"first_name":"Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","full_name":"Zrenner, Artur","id":"606"}],"doi":"10.1063/1.4946010","article_number":"152902","language":[{"iso":"eng"}]},{"project":[{"name":"TRR 142","grant_number":"231447078","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B3","grant_number":"231447078","_id":"68"}],"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>","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} }","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>.","short":"M. Rüsing, T. Wecker, G. Berth, D.J. As, A. Zrenner, Physica Status Solidi (b) 253 (2016) 778–782.","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>.","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>","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>."},"user_id":"14931","volume":253,"page":"778-782","publisher":"Wiley","_id":"4240","status":"public","type":"journal_article","keyword":["cubic gallium nitride","dislocation density","HRXRD","Raman spectroscopy"],"department":[{"_id":"15"},{"_id":"230"},{"_id":"35"}],"date_created":"2018-08-29T08:24:01Z","abstract":[{"lang":"eng","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."}],"publication":"physica status solidi (b)","issue":"4","doi":"10.1002/pssb.201552592","language":[{"iso":"eng"}],"date_updated":"2023-10-09T08:48:35Z","publication_status":"published","intvolume":"       253","article_type":"original","year":"2016","title":"Joint Raman spectroscopy and HRXRD investigation of cubic gallium nitride layers grown on 3C-SiC","author":[{"id":"22501","full_name":"Rüsing, Michael","first_name":"Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577"},{"full_name":"Wecker, T.","first_name":"T.","last_name":"Wecker"},{"first_name":"Gerhard","last_name":"Berth","full_name":"Berth, Gerhard","id":"53"},{"id":"14","last_name":"As","first_name":"Donat Josef","orcid":"0000-0003-1121-3565","full_name":"As, Donat Josef"},{"full_name":"Zrenner, Artur","first_name":"Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944","id":"606"}],"publication_identifier":{"issn":["0370-1972"]}},{"author":[{"first_name":"Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577","full_name":"Rüsing, Michael","id":"22501"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"id":"23261","first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej"},{"full_name":"Berth, Gerhard","last_name":"Berth","first_name":"Gerhard","id":"53"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"full_name":"Zrenner, Artur","first_name":"Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944","id":"606"},{"first_name":"H.","last_name":"Yu","full_name":"Yu, H."},{"last_name":"Wang","first_name":"Y.","full_name":"Wang, Y."},{"full_name":"Zhang, H.","first_name":"H.","last_name":"Zhang"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"status":"public","title":"Vibrational properties of LiNb1−xTaxO3 mixed crystals","year":"2016","publication_status":"published","date_updated":"2023-10-11T07:28:32Z","language":[{"iso":"eng"}],"_id":"10026","funded_apc":"1","user_id":"22501","doi":"10.1103/physrevb.93.184305","citation":{"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>","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>.","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>.","short":"M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (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>.","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>","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} }"},"publication":"Physical Review B","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"grant_number":"231447078","_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","grant_number":"231447078","name":"TRR 142 - Subproject B4"},{"grant_number":"231447078","_id":"68","name":"TRR 142 - Subproject B3"}],"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"}],"date_created":"2019-05-29T07:55:07Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"type":"journal_article"},{"file_date_updated":"2020-08-30T14:39:23Z","citation":{"mla":"Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i>, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","bibtex":"@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects}, volume={93}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>}, number={7075205}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }","ama":"Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>. 2016;93(7). doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>","ieee":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” <i>Physical Review B</i>, vol. 93, no. 7, Art. no. 075205, 2016, doi: <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","apa":"Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>, <i>93</i>(7), Article 075205. <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>","short":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).","chicago":"Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i> 93, no. 7 (2016). <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>."},"isi":"1","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"}],"external_id":{"isi":["000370794800004"]},"oa":"1","status":"public","has_accepted_license":"1","publisher":"American Physical Society","_id":"10024","user_id":"16199","ddc":["530"],"volume":93,"publication":"Physical Review B","issue":"7","abstract":[{"lang":"eng","text":"The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band."}],"file":[{"date_created":"2020-08-27T20:36:43Z","description":"© 2016 American Physical Society","creator":"schindlm","file_id":"18469","content_type":"application/pdf","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","file_name":"PhysRevB.93.075205.pdf","access_level":"open_access","file_size":1314637,"relation":"main_file","date_updated":"2020-08-30T14:39:23Z"}],"date_created":"2019-05-29T07:50:59Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"year":"2016","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","author":[{"first_name":"Arthur","last_name":"Riefer","full_name":"Riefer, Arthur"},{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"id":"458","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"publication_status":"published","date_updated":"2025-12-05T09:59:57Z","article_type":"original","intvolume":"        93","article_number":"075205","language":[{"iso":"eng"}],"doi":"10.1103/PhysRevB.93.075205"},{"external_id":{"isi":["000374142500015"]},"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"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","isi":"1","citation":{"ieee":"M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” <i>Physica Status Solidi B</i>, vol. 253, no. 4, pp. 683–689, 2016, doi: <a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","apa":"Friedrich, M., Schindlmayr, A., Schmidt, W. G., &#38; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>, <i>253</i>(4), 683–689. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>","chicago":"Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i> 253, no. 4 (2016): 683–89. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>.","short":"M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.","mla":"Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i>, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","bibtex":"@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}, volume={253}, DOI={<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>}, number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016}, pages={683–689} }","ama":"Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>. 2016;253(4):683-689. doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>"},"file_date_updated":"2020-08-30T14:41:39Z","volume":253,"ddc":["530"],"user_id":"16199","publisher":"Wiley-VCH","_id":"10025","page":"683-689","has_accepted_license":"1","status":"public","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-05-29T07:52:52Z","file":[{"creator":"schindlm","description":"© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","date_created":"2020-08-28T14:22:11Z","date_updated":"2020-08-30T14:41:39Z","relation":"main_file","file_size":402594,"access_level":"closed","file_name":"pssb.201552576.pdf","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","content_type":"application/pdf","file_id":"18577"}],"abstract":[{"text":"The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are calculated within density‐functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic‐mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order‐disorder type phase transition.","lang":"eng"}],"publication":"Physica Status Solidi B","issue":"4","doi":"10.1002/pssb.201552576","language":[{"iso":"eng"}],"intvolume":"       253","article_type":"original","date_updated":"2025-12-05T09:58:55Z","publication_status":"published","publication_identifier":{"issn":["0370-1972"],"eissn":["1521-3951"]},"author":[{"last_name":"Friedrich","first_name":"Michael","full_name":"Friedrich, Michael"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"}],"year":"2016","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles"},{"type":"journal_article","department":[{"_id":"230"}],"date_created":"2019-01-09T09:00:20Z","abstract":[{"lang":"eng","text":"An electric field applied to a semiconductor reduces its crystal symmetry and modifies its electronic structure which is expected to result in changes of the linear and nonlinear response to optical excitation. In GaAs, we observe experimentally strong electric field effects on the optical second (SHG) and third (THG) harmonic generation. The SHG signal for the laser-light k vector parallel to the [001] crystal axis is symmetry forbidden in the electric-dipole approximation, but can be induced by an applied electric field in the vicinity of the 1s exciton energy. Surprisingly, the THG signal, which is allowed in this geometry, is considerably reduced by the electric field. We develop a theory which provides good agreement with the experimental data. In particular, it shows that the optical nonlinearities for the 1s exciton resonance are modified in an electric field by the Stark effect, which mixes the 1s and 2p exciton states of opposite parity. This mixing acts in opposite way on the SHG and THG processes, as it leads to the appearance of forbidden SHG in (001)-oriented GaAs and decreases the crystallographic THG."}],"issue":"8","publication":"Physical Review B","doi":"10.1103/physrevb.92.085202","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2022-01-06T07:03:10Z","article_type":"original","intvolume":"        92","title":"Electric field effect on optical harmonic generation at the exciton resonances in GaAs","year":"2015","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"first_name":"D.","last_name":"Brunne","full_name":"Brunne, D."},{"first_name":"M.","last_name":"Lafrentz","full_name":"Lafrentz, M."},{"full_name":"Pavlov, V. V.","last_name":"Pavlov","first_name":"V. V."},{"full_name":"Pisarev, R. V.","last_name":"Pisarev","first_name":"R. V."},{"full_name":"Rodina, A. V.","first_name":"A. V.","last_name":"Rodina"},{"last_name":"Yakovlev","first_name":"D. R.","full_name":"Yakovlev, D. R."},{"last_name":"Bayer","first_name":"M.","full_name":"Bayer, M."}],"project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"}],"citation":{"mla":"Brunne, D., et al. “Electric Field Effect on Optical Harmonic Generation at the Exciton Resonances in GaAs.” <i>Physical Review B</i>, vol. 92, no. 8, American Physical Society (APS), 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.92.085202\">10.1103/physrevb.92.085202</a>.","bibtex":"@article{Brunne_Lafrentz_Pavlov_Pisarev_Rodina_Yakovlev_Bayer_2015, title={Electric field effect on optical harmonic generation at the exciton resonances in GaAs}, volume={92}, DOI={<a href=\"https://doi.org/10.1103/physrevb.92.085202\">10.1103/physrevb.92.085202</a>}, number={8}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Brunne, D. and Lafrentz, M. and Pavlov, V. V. and Pisarev, R. V. and Rodina, A. V. and Yakovlev, D. R. and Bayer, M.}, year={2015} }","ama":"Brunne D, Lafrentz M, Pavlov VV, et al. Electric field effect on optical harmonic generation at the exciton resonances in GaAs. <i>Physical Review B</i>. 2015;92(8). doi:<a href=\"https://doi.org/10.1103/physrevb.92.085202\">10.1103/physrevb.92.085202</a>","ieee":"D. Brunne <i>et al.</i>, “Electric field effect on optical harmonic generation at the exciton resonances in GaAs,” <i>Physical Review B</i>, vol. 92, no. 8, 2015.","apa":"Brunne, D., Lafrentz, M., Pavlov, V. V., Pisarev, R. V., Rodina, A. V., Yakovlev, D. R., &#38; Bayer, M. (2015). Electric field effect on optical harmonic generation at the exciton resonances in GaAs. <i>Physical Review B</i>, <i>92</i>(8). <a href=\"https://doi.org/10.1103/physrevb.92.085202\">https://doi.org/10.1103/physrevb.92.085202</a>","short":"D. Brunne, M. Lafrentz, V.V. Pavlov, R.V. Pisarev, A.V. Rodina, D.R. Yakovlev, M. Bayer, Physical Review B 92 (2015).","chicago":"Brunne, D., M. Lafrentz, V. V. Pavlov, R. V. Pisarev, A. V. Rodina, D. R. Yakovlev, and M. Bayer. “Electric Field Effect on Optical Harmonic Generation at the Exciton Resonances in GaAs.” <i>Physical Review B</i> 92, no. 8 (2015). <a href=\"https://doi.org/10.1103/physrevb.92.085202\">https://doi.org/10.1103/physrevb.92.085202</a>."},"user_id":"477","volume":92,"_id":"6522","publisher":"American Physical Society (APS)","status":"public"},{"project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B1","_id":"66"}],"citation":{"short":"D.R. Yakovlev, W. Warkentin, D. Brunne, J. Mund, V.V. Pavlov, A.V. Rodina, R.V. Pisarev, M. Bayer, in: M. Bertolotti, J.W. Haus, A.M. Zheltikov (Eds.), Nonlinear Optics and Applications IX, SPIE, 2015.","chicago":"Yakovlev, D. R., W. Warkentin, D. Brunne, J. Mund, V. V. Pavlov, A. V. Rodina, R. V. Pisarev, and M. Bayer. “Novel Mechanisms of Optical Harmonic Generation on Excitons in Semiconductors.” In <i>Nonlinear Optics and Applications IX</i>, edited by Mario Bertolotti, Joseph W. Haus, and Alexei M. Zheltikov. SPIE, 2015. <a href=\"https://doi.org/10.1117/12.2185309\">https://doi.org/10.1117/12.2185309</a>.","ieee":"D. R. Yakovlev <i>et al.</i>, “Novel mechanisms of optical harmonic generation on excitons in semiconductors,” in <i>Nonlinear Optics and Applications IX</i>, Prague, Czech Rep, 2015.","apa":"Yakovlev, D. R., Warkentin, W., Brunne, D., Mund, J., Pavlov, V. V., Rodina, A. V., … Bayer, M. (2015). Novel mechanisms of optical harmonic generation on excitons in semiconductors. In M. Bertolotti, J. W. Haus, &#38; A. M. Zheltikov (Eds.), <i>Nonlinear Optics and Applications IX</i>. Prague, Czech Rep: SPIE. <a href=\"https://doi.org/10.1117/12.2185309\">https://doi.org/10.1117/12.2185309</a>","bibtex":"@inproceedings{Yakovlev_Warkentin_Brunne_Mund_Pavlov_Rodina_Pisarev_Bayer_2015, title={Novel mechanisms of optical harmonic generation on excitons in semiconductors}, DOI={<a href=\"https://doi.org/10.1117/12.2185309\">10.1117/12.2185309</a>}, booktitle={Nonlinear Optics and Applications IX}, publisher={SPIE}, author={Yakovlev, D. R. and Warkentin, W. and Brunne, D. and Mund, J. and Pavlov, V. V. and Rodina, A. V. and Pisarev, R. V. and Bayer, M.}, editor={Bertolotti, Mario and Haus, Joseph W. and Zheltikov, Alexei M.Editors}, year={2015} }","ama":"Yakovlev DR, Warkentin W, Brunne D, et al. Novel mechanisms of optical harmonic generation on excitons in semiconductors. In: Bertolotti M, Haus JW, Zheltikov AM, eds. <i>Nonlinear Optics and Applications IX</i>. SPIE; 2015. doi:<a href=\"https://doi.org/10.1117/12.2185309\">10.1117/12.2185309</a>","mla":"Yakovlev, D. R., et al. “Novel Mechanisms of Optical Harmonic Generation on Excitons in Semiconductors.” <i>Nonlinear Optics and Applications IX</i>, edited by Mario Bertolotti et al., SPIE, 2015, doi:<a href=\"https://doi.org/10.1117/12.2185309\">10.1117/12.2185309</a>."},"publication":"Nonlinear Optics and Applications IX","department":[{"_id":"230"}],"type":"conference","date_created":"2019-01-09T09:25:50Z","date_updated":"2022-01-06T07:03:10Z","publication_status":"published","conference":{"start_date":"2015-04-13","name":"SPIE OPTICS + OPTOELECTRONICS","location":"Prague, Czech Rep","end_date":"2015-04-16"},"author":[{"full_name":"Yakovlev, D. R.","last_name":"Yakovlev","first_name":"D. R."},{"first_name":"W.","last_name":"Warkentin","full_name":"Warkentin, W."},{"first_name":"D.","last_name":"Brunne","full_name":"Brunne, D."},{"full_name":"Mund, J.","last_name":"Mund","first_name":"J."},{"last_name":"Pavlov","first_name":"V. V.","full_name":"Pavlov, V. V."},{"first_name":"A. V.","last_name":"Rodina","full_name":"Rodina, A. V."},{"first_name":"R. V.","last_name":"Pisarev","full_name":"Pisarev, R. V."},{"full_name":"Bayer, M.","first_name":"M.","last_name":"Bayer"}],"year":"2015","title":"Novel mechanisms of optical harmonic generation on excitons in semiconductors","status":"public","editor":[{"full_name":"Bertolotti, Mario","first_name":"Mario","last_name":"Bertolotti"},{"first_name":"Joseph W.","last_name":"Haus","full_name":"Haus, Joseph W."},{"last_name":"Zheltikov","first_name":"Alexei M.","full_name":"Zheltikov, Alexei M."}],"doi":"10.1117/12.2185309","user_id":"49428","_id":"6529","publisher":"SPIE","language":[{"iso":"eng"}]},{"department":[{"_id":"15"}],"type":"journal_article","date_created":"2019-05-29T07:58:04Z","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"}],"citation":{"mla":"Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” <i>Physical Review B</i>, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>.","ama":"Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. <i>Physical Review B</i>. 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}, 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} }","apa":"Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., &#38; Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.91.035302\">https://doi.org/10.1103/physrevb.91.035302</a>","ieee":"M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” <i>Physical Review B</i>, 2015.","short":"M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B (2015).","chicago":"Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” <i>Physical Review B</i>, 2015. <a href=\"https://doi.org/10.1103/physrevb.91.035302\">https://doi.org/10.1103/physrevb.91.035302</a>."},"publication":"Physical Review B","user_id":"16199","doi":"10.1103/physrevb.91.035302","_id":"10027","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2022-01-06T06:50:26Z","author":[{"first_name":"M.","last_name":"Landmann","full_name":"Landmann, M."},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"first_name":"M. D.","last_name":"Neumann","full_name":"Neumann, M. D."},{"first_name":"E.","last_name":"Speiser","full_name":"Speiser, E."},{"first_name":"N.","last_name":"Esser","full_name":"Esser, N."}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"year":"2015","title":"GaNm-plane: Atomic structure, surface bands, and optical response","status":"public"},{"date_created":"2019-05-29T08:37:53Z","type":"journal_article","department":[{"_id":"15"}],"publication":"The Journal of Physical Chemistry C","citation":{"chicago":"Braun, Christian, Simone Sanna, and Wolf Gero Schmidt. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>The Journal of Physical Chemistry C</i>, 2015, 9342–46. <a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">https://doi.org/10.1021/acs.jpcc.5b00894</a>.","short":"C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015) 9342–9346.","apa":"Braun, C., Sanna, S., &#38; Schmidt, W. G. (2015). Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. <i>The Journal of Physical Chemistry C</i>, 9342–9346. <a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">https://doi.org/10.1021/acs.jpcc.5b00894</a>","ieee":"C. Braun, S. Sanna, and W. G. Schmidt, “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces,” <i>The Journal of Physical Chemistry C</i>, pp. 9342–9346, 2015.","ama":"Braun C, Sanna S, Schmidt WG. Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. <i>The Journal of Physical Chemistry C</i>. 2015:9342-9346. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">10.1021/acs.jpcc.5b00894</a>","bibtex":"@article{Braun_Sanna_Schmidt_2015, title={Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">10.1021/acs.jpcc.5b00894</a>}, journal={The Journal of Physical Chemistry C}, author={Braun, Christian and Sanna, Simone and Schmidt, Wolf Gero}, year={2015}, pages={9342–9346} }","mla":"Braun, Christian, et al. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>The Journal of Physical Chemistry C</i>, 2015, pp. 9342–46, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">10.1021/acs.jpcc.5b00894</a>."},"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"}],"page":"9342-9346","funded_apc":"1","_id":"10029","language":[{"iso":"eng"}],"user_id":"16199","doi":"10.1021/acs.jpcc.5b00894","title":"Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces","status":"public","year":"2015","publication_identifier":{"issn":["1932-7447","1932-7455"]},"author":[{"full_name":"Braun, Christian","last_name":"Braun","orcid":"0000-0002-3224-2683","first_name":"Christian","id":"28675"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"publication_status":"published","date_updated":"2022-01-06T06:50:26Z"},{"type":"journal_article","department":[{"_id":"15"}],"date_created":"2019-05-29T08:42:52Z","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 B4","_id":"69"}],"publication":"Physical Review B","citation":{"ama":"Li Y, Schmidt WG, Sanna S. Defect complexes in congruentLiNbO3and their optical signatures. <i>Physical Review B</i>. 2015. doi:<a href=\"https://doi.org/10.1103/physrevb.91.174106\">10.1103/physrevb.91.174106</a>","bibtex":"@article{Li_Schmidt_Sanna_2015, title={Defect complexes in congruentLiNbO3and their optical signatures}, DOI={<a href=\"https://doi.org/10.1103/physrevb.91.174106\">10.1103/physrevb.91.174106</a>}, journal={Physical Review B}, author={Li, Yanlu and Schmidt, Wolf Gero and Sanna, Simone}, year={2015} }","mla":"Li, Yanlu, et al. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” <i>Physical Review B</i>, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.174106\">10.1103/physrevb.91.174106</a>.","short":"Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).","chicago":"Li, Yanlu, Wolf Gero Schmidt, and Simone Sanna. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” <i>Physical Review B</i>, 2015. <a href=\"https://doi.org/10.1103/physrevb.91.174106\">https://doi.org/10.1103/physrevb.91.174106</a>.","apa":"Li, Y., Schmidt, W. G., &#38; Sanna, S. (2015). Defect complexes in congruentLiNbO3and their optical signatures. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.91.174106\">https://doi.org/10.1103/physrevb.91.174106</a>","ieee":"Y. Li, W. G. Schmidt, and S. Sanna, “Defect complexes in congruentLiNbO3and their optical signatures,” <i>Physical Review B</i>, 2015."},"user_id":"16199","doi":"10.1103/physrevb.91.174106","_id":"10031","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2022-01-06T06:50:27Z","title":"Defect complexes in congruentLiNbO3and their optical signatures","year":"2015","status":"public","author":[{"full_name":"Li, Yanlu","last_name":"Li","first_name":"Yanlu"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]}}]