[{"date_updated":"2023-04-20T14:20:33Z","oa":"1","doi":"10.1103/PhysRevMaterials.3.054401","language":[{"iso":"eng"}],"external_id":{"isi":["000467044000003"]},"title":"Quasiparticle and excitonic effects in the optical response of KNbO3","isi":"1","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"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"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_identifier":{"eissn":["2475-9953"]},"publication_status":"published","intvolume":" 3","_id":"10014","issue":"5","article_number":"054401","type":"journal_article","citation":{"ama":"Schmidt F, Riefer A, Schmidt WG, et al. Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials. 2019;3(5). doi:10.1103/PhysRevMaterials.3.054401","apa":"Schmidt, F., Riefer, A., Schmidt, W. G., Schindlmayr, A., Imlau, M., Dobener, F., Mengel, N., Chatterjee, S., & Sanna, S. (2019). Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials, 3(5), Article 054401. https://doi.org/10.1103/PhysRevMaterials.3.054401","chicago":"Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials 3, no. 5 (2019). https://doi.org/10.1103/PhysRevMaterials.3.054401.","mla":"Schmidt, Falko, et al. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials, vol. 3, no. 5, 054401, American Physical Society, 2019, doi:10.1103/PhysRevMaterials.3.054401.","bibtex":"@article{Schmidt_Riefer_Schmidt_Schindlmayr_Imlau_Dobener_Mengel_Chatterjee_Sanna_2019, title={Quasiparticle and excitonic effects in the optical response of KNbO3}, volume={3}, DOI={10.1103/PhysRevMaterials.3.054401}, number={5054401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Schmidt, Falko and Riefer, Arthur and Schmidt, Wolf Gero and Schindlmayr, Arno and Imlau, Mirco and Dobener, Florian and Mengel, Nils and Chatterjee, Sangam and Sanna, Simone}, year={2019} }","short":"F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials 3 (2019).","ieee":"F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,” Physical Review Materials, vol. 3, no. 5, Art. no. 054401, 2019, doi: 10.1103/PhysRevMaterials.3.054401."},"year":"2019","article_type":"original","abstract":[{"lang":"eng","text":"The cubic, tetragonal, and orthorhombic phase of potassium niobate (KNbO3) are studied based on density-functional theory. Starting from the relaxed atomic geometries, we analyze the influence of self-energy corrections on the electronic band structure within the GW approximation. We find that quasiparticle shifts widen the direct (indirect) band gap by 1.21 (1.44), 1.58 (1.55), and 1.67 (1.64) eV for the cubic, tetragonal, and orthorhombic phase, respectively. By solving the Bethe-Salpeter equation, we obtain the linear dielectric function with excitonic and local-field effects, which turn out to be essential for good agreement with experimental data. From our results, we extract an exciton binding energy of 0.6, 0.5, and 0.5 eV for the cubic, tetragonal, and orthorhombic phase, respectively. Furthermore, we investigate the nonlinear second-harmonic generation (SHG) both theoretically and experimentally. The frequency-dependent second-order polarization tensor of orthorhombic KNbO3 is measured for incoming photon energies between 1.2 and 1.6 eV. In addition, calculations within the independent-(quasi)particle approximation are performed for the tetragonal and orthorhombic phase. The novel experimental data are in excellent agreement with the quasiparticle calculations and resolve persistent discrepancies between earlier experimental measurements and ab initio results reported in the literature."}],"user_id":"16199","ddc":["530"],"file":[{"access_level":"open_access","file_name":"PhysRevMaterials.3.054401.pdf","date_created":"2020-08-27T19:05:54Z","title":"Quasiparticle and excitonic effects in the optical response of KNbO3","file_size":1949504,"description":"© 2019 American Physical Society","relation":"main_file","content_type":"application/pdf","date_updated":"2020-08-30T14:34:33Z","file_id":"18465","creator":"schindlm"}],"quality_controlled":"1","author":[{"first_name":"Falko","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","last_name":"Schmidt","id":"35251"},{"first_name":"Arthur","full_name":"Riefer, Arthur","last_name":"Riefer"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","id":"458"},{"last_name":"Imlau","full_name":"Imlau, Mirco","first_name":"Mirco"},{"last_name":"Dobener","full_name":"Dobener, Florian","first_name":"Florian"},{"last_name":"Mengel","full_name":"Mengel, Nils","first_name":"Nils"},{"full_name":"Chatterjee, Sangam","first_name":"Sangam","last_name":"Chatterjee"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"publisher":"American Physical Society","file_date_updated":"2020-08-30T14:34:33Z","publication":"Physical Review Materials","status":"public","has_accepted_license":"1","date_created":"2019-05-29T06:55:29Z","volume":3},{"language":[{"iso":"eng"}],"date_updated":"2023-04-21T11:36:12Z","doi":"10.1088/2515-7639/ab29ba","oa":"1","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"isi":"1","publication_status":"published","publication_identifier":{"eissn":["2515-7639"]},"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"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"isi":["000560410300003"]},"title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","year":"2019","citation":{"ama":"Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba","apa":"Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials, 2, 045003. https://doi.org/10.1088/2515-7639/ab29ba","chicago":"Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.","mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing, 2019, p. 045003, doi:10.1088/2515-7639/ab29ba.","bibtex":"@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2}, DOI={10.1088/2515-7639/ab29ba}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2019}, pages={045003} }","short":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.","ieee":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba."},"type":"journal_article","page":"045003","license":"https://creativecommons.org/licenses/by/3.0/","intvolume":" 2","_id":"13365","author":[{"id":"23261","last_name":"Neufeld","full_name":"Neufeld, Sergej","first_name":"Sergej"},{"first_name":"Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","full_name":"Bocchini, Adriana","last_name":"Bocchini","id":"58349"},{"id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","id":"458"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"publisher":"IOP Publishing","quality_controlled":"1","publication":"Journal of Physics: Materials","file_date_updated":"2020-08-30T14:29:27Z","file":[{"file_id":"18535","creator":"schindlm","relation":"main_file","description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","date_updated":"2020-08-30T14:29:27Z","content_type":"application/pdf","date_created":"2020-08-28T09:07:18Z","file_name":"Neufeld_2019_J._Phys._Mater._2_045003.pdf","access_level":"open_access","title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","file_size":1481174}],"volume":2,"has_accepted_license":"1","status":"public","date_created":"2019-09-19T14:34:16Z","article_type":"original","abstract":[{"text":"The KTiOPO4 (KTP) band structure and dielectric function are calculated on various levels of theory starting from density-functional calculations. Within the independent-particle approximation an electronic transport gap of 2.97 eV is obtained that widens to about 5.23 eV when quasiparticle effects are included using the GW approximation. The optical response is shown to be strongly anisotropic due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii) their anisotropic distribution along the [001] and [100] directions. In addition, excitonic effects are very important: The solution of the Bethe–Salpeter equation indicates exciton binding energies of the order of 1.5 eV. Calculations that include both quasiparticle and excitonic effects are in good agreement with the measured reflectivity.","lang":"eng"}],"ddc":["530"],"user_id":"171"},{"language":[{"iso":"eng"}],"oa":"1","doi":"10.1155/2018/3732892","date_updated":"2022-01-06T06:53:33Z","publication_status":"published","publication_identifier":{"eissn":["1687-9139"],"issn":["1687-9120"]},"isi":"1","department":[{"_id":"296"}],"title":"Exact formulation of the transverse dynamic spin susceptibility as an initial-value problem","external_id":{"isi":["000422773000001"]},"citation":{"ieee":"A. Schindlmayr, “Exact formulation of the transverse dynamic spin susceptibility as an initial-value problem,” Advances in Mathematical Physics, vol. 2018, 2018.","short":"A. Schindlmayr, Advances in Mathematical Physics 2018 (2018).","mla":"Schindlmayr, Arno. “Exact Formulation of the Transverse Dynamic Spin Susceptibility as an Initial-Value Problem.” Advances in Mathematical Physics, vol. 2018, 3732892, Hindawi, 2018, doi:10.1155/2018/3732892.","bibtex":"@article{Schindlmayr_2018, title={Exact formulation of the transverse dynamic spin susceptibility as an initial-value problem}, volume={2018}, DOI={10.1155/2018/3732892}, number={3732892}, journal={Advances in Mathematical Physics}, publisher={Hindawi}, author={Schindlmayr, Arno}, year={2018} }","chicago":"Schindlmayr, Arno. “Exact Formulation of the Transverse Dynamic Spin Susceptibility as an Initial-Value Problem.” Advances in Mathematical Physics 2018 (2018). https://doi.org/10.1155/2018/3732892.","apa":"Schindlmayr, A. (2018). Exact formulation of the transverse dynamic spin susceptibility as an initial-value problem. Advances in Mathematical Physics, 2018. https://doi.org/10.1155/2018/3732892","ama":"Schindlmayr A. Exact formulation of the transverse dynamic spin susceptibility as an initial-value problem. Advances in Mathematical Physics. 2018;2018. doi:10.1155/2018/3732892"},"year":"2018","type":"journal_article","article_number":"3732892","intvolume":" 2018","_id":"18466","has_accepted_license":"1","status":"public","date_created":"2020-08-27T19:18:34Z","volume":2018,"file":[{"relation":"main_file","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_updated":"2020-08-30T14:31:38Z","content_type":"application/pdf","file_id":"18537","creator":"schindlm","title":"Exact formulation of the transverse dynamic spin susceptibility as an initial-value problem","file_size":294410,"access_level":"open_access","file_name":"3732892.pdf","date_created":"2020-08-28T09:18:25Z"}],"publisher":"Hindawi","quality_controlled":"1","author":[{"id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","first_name":"Arno"}],"file_date_updated":"2020-08-30T14:31:38Z","publication":"Advances in Mathematical Physics","user_id":"458","ddc":["530"],"article_type":"original","abstract":[{"text":"The transverse dynamic spin susceptibility is a correlation function that yields exact information about spin excitations in systems with a collinear magnetic ground state, including collective spin-wave modes. In an ab initio context, it may be calculated within many-body perturbation theory or time-dependent density-functional theory, but the quantitative accuracy is currently limited by the available functionals for exchange and correlation in dynamically evolving systems. To circumvent this limitation, the spin susceptibility is here alternatively formulated as the solution of an initial-value problem. In this way, the challenge of accurately describing exchange and correlation in many-electron systems is shifted to the stationary initial state, which is much better understood. The proposed scheme further requires the choice of an auxiliary basis set, which determines the speed of convergence but always allows systematic convergence in practical implementations.","lang":"eng"}]},{"user_id":"458","ddc":["530"],"has_accepted_license":"1","status":"public","date_created":"2019-09-20T11:28:23Z","volume":2,"file":[{"file_size":178961,"title":"Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]","creator":"schindlm","file_id":"18536","date_updated":"2020-08-30T14:34:54Z","content_type":"application/pdf","description":"© 2018 American Physical Society","relation":"main_file","date_created":"2020-08-28T09:11:59Z","file_name":"PhysRevMaterials.2.019902.pdf","access_level":"open_access"}],"quality_controlled":"1","publisher":"American Physical Society","author":[{"last_name":"Friedrich","full_name":"Friedrich, Michael","first_name":"Michael"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","id":"458"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"publication":"Physical Review Materials","file_date_updated":"2020-08-30T14:34:54Z","issue":"1","article_number":"019902","intvolume":" 2","_id":"13410","year":"2018","citation":{"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)],” Physical Review Materials, vol. 2, no. 1, 2018.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 2 (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)].” Physical Review Materials, vol. 2, no. 1, 019902, American Physical Society, 2018, doi:10.1103/PhysRevMaterials.2.019902.","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={10.1103/PhysRevMaterials.2.019902}, 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} }","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)].” Physical Review Materials 2, no. 1 (2018). https://doi.org/10.1103/PhysRevMaterials.2.019902.","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2018). Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials, 2(1). https://doi.org/10.1103/PhysRevMaterials.2.019902","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)]. Physical Review Materials. 2018;2(1). doi:10.1103/PhysRevMaterials.2.019902"},"type":"journal_article","related_material":{"record":[{"status":"public","id":"10021","relation":"other"}]},"title":"Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]","external_id":{"isi":["000419778500006"]},"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"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"publication_status":"published","publication_identifier":{"eissn":["2475-9953"]},"isi":"1","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"oa":"1","doi":"10.1103/PhysRevMaterials.2.019902","date_updated":"2022-01-06T06:51:35Z","language":[{"iso":"eng"}]},{"department":[{"_id":"287"},{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"isi":"1","publication_identifier":{"eissn":["1361-648X"],"issn":["0953-8984"]},"publication_status":"published","project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B1","_id":"66"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"isi":["000400093100001"],"pmid":["28374685"]},"title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","language":[{"iso":"eng"}],"date_updated":"2022-01-06T07:03:39Z","doi":"10.1088/1361-648x/aa6b2a","file_date_updated":"2020-08-30T14:34:08Z","publication":"Journal of Physics: Condensed Matter","publisher":"IOP Publishing","author":[{"last_name":"Riefer","full_name":"Riefer, Arthur","first_name":"Arthur"},{"last_name":"Weber","first_name":"Nils","full_name":"Weber, Nils"},{"last_name":"Mund","first_name":"Johannes","full_name":"Mund, Johannes"},{"last_name":"Yakovlev","first_name":"Dmitri R.","full_name":"Yakovlev, Dmitri R."},{"first_name":"Manfred","full_name":"Bayer, Manfred","last_name":"Bayer"},{"id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"first_name":"Cedrik","orcid":"https://orcid.org/0000-0002-3787-3572","full_name":"Meier, Cedrik","last_name":"Meier","id":"20798"},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"quality_controlled":"1","file":[{"title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","file_size":2551657,"date_created":"2020-08-28T14:01:15Z","file_name":"Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf","access_level":"closed","creator":"schindlm","file_id":"18574","relation":"main_file","description":"© 2017 IOP Publishing Ltd","date_updated":"2020-08-30T14:34:08Z","content_type":"application/pdf"}],"volume":29,"date_created":"2019-02-04T13:46:58Z","status":"public","has_accepted_license":"1","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."}],"article_type":"original","ddc":["530"],"user_id":"458","pmid":"1","type":"journal_article","year":"2017","citation":{"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).","ieee":"A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, 2017.","ama":"Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter. 2017;29(21). doi:10.1088/1361-648x/aa6b2a","apa":"Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A., … Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter, 29(21). https://doi.org/10.1088/1361-648x/aa6b2a","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.” Journal of Physics: Condensed Matter 29, no. 21 (2017). https://doi.org/10.1088/1361-648x/aa6b2a.","mla":"Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.","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={10.1088/1361-648x/aa6b2a}, 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} }"},"_id":"7481","intvolume":" 29","article_number":"215702","issue":"21"},{"date_created":"2019-09-20T11:54:25Z","status":"public","has_accepted_license":"1","volume":1,"file":[{"file_size":1417182,"creator":"schindlm","file_id":"18468","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","content_type":"application/pdf","date_updated":"2020-08-30T14:38:50Z","relation":"main_file","description":"© 2017 American Physical Society","date_created":"2020-08-27T19:43:49Z","file_name":"PhysRevMaterials.1.054406.pdf","access_level":"open_access"}],"file_date_updated":"2020-08-30T14:38:50Z","publication":"Physical Review Materials","author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"publisher":"American Physical Society","quality_controlled":"1","user_id":"458","ddc":["530"],"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."}],"article_type":"original","year":"2017","citation":{"ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(5). https://doi.org/10.1103/PhysRevMaterials.1.054406","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406.","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.054406}, 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.” Physical Review Materials, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.","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,” Physical Review Materials, vol. 1, no. 5, 2017."},"type":"journal_article","issue":"5","article_number":"054406","intvolume":" 1","_id":"13416","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 B3","_id":"68"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"publication_identifier":{"eissn":["2475-9953"]},"publication_status":"published","isi":"1","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"}],"title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","external_id":{"isi":["000416586100003"]},"language":[{"iso":"eng"}],"oa":"1","doi":"10.1103/PhysRevMaterials.1.054406","date_updated":"2022-01-06T06:51:35Z"},{"external_id":{"isi":["000416562300001"]},"title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","related_material":{"record":[{"id":"13410","status":"public","relation":"other"}]},"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"isi":"1","publication_status":"published","publication_identifier":{"issn":["2475-9953"]},"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"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"68","name":"TRR 142 - Subproject B3"}],"date_updated":"2022-01-06T06:51:35Z","doi":"10.1103/PhysRevMaterials.1.034401","oa":"1","language":[{"iso":"eng"}],"article_type":"original","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."}],"ddc":["530"],"user_id":"458","quality_controlled":"1","author":[{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Schindlmayr","id":"458","first_name":"Arno","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"}],"publisher":"American Physical Society","publication":"Physical Review Materials","file_date_updated":"2020-08-30T14:36:11Z","file":[{"file_size":708075,"title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","access_level":"open_access","date_created":"2020-08-27T19:39:54Z","file_name":"PhysRevMaterials.1.034401.pdf","content_type":"application/pdf","date_updated":"2020-08-30T14:36:11Z","description":"© 2017 American Physical Society","relation":"main_file","file_id":"18467","creator":"schindlm"}],"volume":1,"has_accepted_license":"1","status":"public","date_created":"2019-05-29T07:42:33Z","_id":"10021","intvolume":" 1","article_number":"034401","issue":"3","type":"journal_article","year":"2017","citation":{"chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3). https://doi.org/10.1103/PhysRevMaterials.1.034401","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.034401}, number={3034401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","mla":"Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, 2017."}},{"publisher":"Hindawi","author":[{"id":"35251","last_name":"Schmidt","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","first_name":"Falko"},{"first_name":"Marc","full_name":"Landmann, Marc","last_name":"Landmann"},{"last_name":"Rauls","first_name":"Eva","full_name":"Rauls, Eva"},{"last_name":"Argiolas","first_name":"Nicola","full_name":"Argiolas, Nicola"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"},{"id":"458","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno"}],"quality_controlled":"1","file_date_updated":"2020-08-30T14:37:31Z","publication":"Advances in Materials Science and Engineering","file":[{"description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","relation":"main_file","content_type":"application/pdf","date_updated":"2020-08-30T14:37:31Z","creator":"schindlm","file_id":"18538","access_level":"open_access","date_created":"2020-08-28T09:27:19Z","file_name":"3981317.pdf","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","file_size":985948}],"volume":2017,"has_accepted_license":"1","status":"public","date_created":"2019-05-29T07:48:32Z","article_type":"original","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."}],"ddc":["530"],"user_id":"458","citation":{"ieee":"F. Schmidt et al., “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” Advances in Materials Science and Engineering, vol. 2017, 2017.","short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).","mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.","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={10.1155/2017/3981317}, 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} }","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.” Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317.","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. Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317","apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering, 2017. https://doi.org/10.1155/2017/3981317"},"year":"2017","type":"journal_article","intvolume":" 2017","_id":"10023","article_number":"3981317","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"isi":"1","publication_identifier":{"eissn":["1687-8442"],"issn":["1687-8434"]},"publication_status":"published","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"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"external_id":{"isi":["000394873300001"]},"title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","language":[{"iso":"eng"}],"date_updated":"2022-01-06T06:50:25Z","doi":"10.1155/2017/3981317","oa":"1"},{"ddc":["530"],"user_id":"458","abstract":[{"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.","lang":"eng"}],"article_type":"original","volume":93,"date_created":"2019-05-29T07:50:59Z","has_accepted_license":"1","status":"public","publication":"Physical Review B","file_date_updated":"2020-08-30T14:39:23Z","author":[{"last_name":"Riefer","first_name":"Arthur","full_name":"Riefer, Arthur"},{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","id":"171","last_name":"Gerstmann"},{"orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","first_name":"Arno","id":"458","last_name":"Schindlmayr"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"quality_controlled":"1","publisher":"American Physical Society","file":[{"relation":"main_file","description":"© 2016 American Physical Society","date_updated":"2020-08-30T14:39:23Z","content_type":"application/pdf","creator":"schindlm","file_id":"18469","access_level":"open_access","file_name":"PhysRevB.93.075205.pdf","date_created":"2020-08-27T20:36:43Z","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","file_size":1314637}],"article_number":"075205","issue":"7","intvolume":" 93","_id":"10024","year":"2016","type":"journal_article","citation":{"short":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).","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,” Physical Review B, vol. 93, no. 7, 2016.","apa":"Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7). https://doi.org/10.1103/PhysRevB.93.075205","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. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205","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.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.","mla":"Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.","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={10.1103/PhysRevB.93.075205}, 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} }"},"title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","external_id":{"isi":["000370794800004"]},"publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"publication_status":"published","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"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"isi":"1","doi":"10.1103/PhysRevB.93.075205","oa":"1","date_updated":"2022-01-06T06:50:26Z","language":[{"iso":"eng"}]},{"user_id":"458","ddc":["530"],"article_type":"original","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"}],"has_accepted_license":"1","status":"public","date_created":"2019-05-29T07:52:52Z","volume":253,"file":[{"access_level":"closed","file_name":"pssb.201552576.pdf","date_created":"2020-08-28T14:22:11Z","file_size":402594,"title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","date_updated":"2020-08-30T14:41:39Z","content_type":"application/pdf","relation":"main_file","description":"© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","file_id":"18577","creator":"schindlm"}],"author":[{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","id":"458"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"}],"publisher":"Wiley-VCH","quality_controlled":"1","file_date_updated":"2020-08-30T14:41:39Z","publication":"Physica Status Solidi B","issue":"4","intvolume":" 253","_id":"10025","year":"2016","type":"journal_article","citation":{"ama":"Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B. 2016;253(4):683-689. doi:10.1002/pssb.201552576","apa":"Friedrich, M., Schindlmayr, A., Schmidt, W. G., & Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B, 253(4), 683–689. https://doi.org/10.1002/pssb.201552576","chicago":"Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.","bibtex":"@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}, volume={253}, DOI={10.1002/pssb.201552576}, 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} }","mla":"Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.","short":"M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.","ieee":"M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016."},"page":"683-689","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","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"}],"publication_identifier":{"issn":["0370-1972"],"eissn":["1521-3951"]},"publication_status":"published","isi":"1","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"doi":"10.1002/pssb.201552576","date_updated":"2022-01-06T06:50:26Z","language":[{"iso":"eng"}]}]