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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>.","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>"},"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","full_name":"Schmidt, Falko","last_name":"Schmidt","first_name":"Falko","orcid":"0000-0002-5071-5528"},{"full_name":"Landmann, Marc","first_name":"Marc","last_name":"Landmann"},{"full_name":"Rauls, Eva","first_name":"Eva","last_name":"Rauls"},{"full_name":"Argiolas, Nicola","last_name":"Argiolas","first_name":"Nicola"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X"}],"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":[{"creator":"schindlm","date_created":"2020-08-28T09:27:19Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","file_name":"3981317.pdf","file_size":985948,"access_level":"open_access","relation":"main_file","date_updated":"2020-08-30T14:37:31Z","file_id":"18538","content_type":"application/pdf","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory"}],"abstract":[{"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.","lang":"eng"}],"publication":"Advances in Materials Science and Engineering"},{"oa":"1","external_id":{"isi":["000416562300001"]},"quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"TRR 142 - Subproject B3","_id":"68"}],"file_date_updated":"2020-08-30T14:36:11Z","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>.","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. “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>.","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>."},"isi":"1","ddc":["530"],"user_id":"16199","volume":1,"_id":"10021","publisher":"American Physical Society","has_accepted_license":"1","status":"public","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"file":[{"content_type":"application/pdf","file_id":"18467","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","access_level":"open_access","file_size":708075,"file_name":"PhysRevMaterials.1.034401.pdf","date_updated":"2020-08-30T14:36:11Z","relation":"main_file","date_created":"2020-08-27T19:39:54Z","description":"© 2017 American Physical Society","creator":"schindlm"}],"date_created":"2019-05-29T07:42:33Z","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."}],"related_material":{"record":[{"id":"13410","relation":"other","status":"public"}]},"issue":"3","publication":"Physical Review Materials","doi":"10.1103/PhysRevMaterials.1.034401","article_number":"034401","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:07:07Z","publication_status":"published","intvolume":"         1","article_type":"original","year":"2017","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","author":[{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"publication_identifier":{"issn":["2475-9953"]}},{"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."}],"issue":"5","publication":"Physical Review Materials","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-20T11:54:25Z","file":[{"date_created":"2020-08-27T19:43:49Z","description":"© 2017 American Physical Society","creator":"schindlm","content_type":"application/pdf","file_id":"18468","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","file_size":1417182,"access_level":"open_access","file_name":"PhysRevMaterials.1.054406.pdf","date_updated":"2020-08-30T14:38:50Z","relation":"main_file"}],"intvolume":"         1","article_type":"original","date_updated":"2025-12-05T10:14:23Z","publication_status":"published","publication_identifier":{"eissn":["2475-9953"]},"author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"}],"title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","year":"2017","doi":"10.1103/PhysRevMaterials.1.054406","language":[{"iso":"eng"}],"article_number":"054406","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"quality_controlled":"1","citation":{"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} }","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>.","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>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017)."},"isi":"1","file_date_updated":"2020-08-30T14:38:50Z","oa":"1","external_id":{"isi":["000416586100003"]},"has_accepted_license":"1","status":"public","volume":1,"ddc":["530"],"user_id":"16199","publisher":"American Physical Society","_id":"13416"},{"doi":"10.1103/physrevb.95.155310","language":[{"iso":"eng"}],"intvolume":"        95","date_updated":"2025-12-05T10:11:42Z","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Landmann, M.","first_name":"M.","last_name":"Landmann"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"}],"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","year":"2017","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"type":"journal_article","date_created":"2019-09-20T12:04:03Z","publication":"Physical Review B","issue":"15","volume":95,"user_id":"16199","funded_apc":"1","_id":"13421","status":"public","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"},{"_id":"66","name":"TRR 142 - Subproject B1"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"citation":{"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>","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>","short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).","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>."}},{"citation":{"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>.","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>","short":"A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).","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>.","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>.","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} }","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>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"_id":"13414","funded_apc":"1","user_id":"16199","volume":96,"status":"public","date_created":"2019-09-20T11:42:24Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"27"},{"_id":"429"}],"publication":"Physical Review B","issue":"23","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.96.235206","year":"2017","title":"Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides","author":[{"first_name":"A.","last_name":"Riefer","full_name":"Riefer, A."},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","date_updated":"2025-12-05T10:15:21Z","intvolume":"        96"},{"language":[{"iso":"eng"}],"_id":"3435","user_id":"16199","doi":"10.1103/PhysRevB.95.245306","title":"Polarization-entangled twin photons from two-photon quantum-dot emission","status":"public","year":"2017","publication_identifier":{"issn":["1098-0121"]},"author":[{"full_name":"Heinze, Dirk","last_name":"Heinze","first_name":"Dirk"},{"id":"606","full_name":"Zrenner, Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944","first_name":"Artur"},{"id":"27271","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan","full_name":"Schumacher, Stefan"}],"publication_status":"published","date_updated":"2025-12-05T14:35:08Z","article_type":"original","date_created":"2018-07-05T12:08:38Z","type":"journal_article","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"170"},{"_id":"297"},{"_id":"429"}],"publication":"Physical Review B","issue":"24","citation":{"ieee":"D. Heinze, A. Zrenner, and S. Schumacher, “Polarization-entangled twin photons from two-photon quantum-dot emission,” <i>Physical Review B</i>, no. 24, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>.","apa":"Heinze, D., Zrenner, A., &#38; Schumacher, S. (2017). Polarization-entangled twin photons from two-photon quantum-dot emission. <i>Physical Review B</i>, <i>24</i>. <a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">https://doi.org/10.1103/PhysRevB.95.245306</a>","chicago":"Heinze, Dirk, Artur Zrenner, and Stefan Schumacher. “Polarization-Entangled Twin Photons from Two-Photon Quantum-Dot Emission.” <i>Physical Review B</i>, no. 24 (2017). <a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">https://doi.org/10.1103/PhysRevB.95.245306</a>.","short":"D. Heinze, A. Zrenner, S. Schumacher, Physical Review B (2017).","mla":"Heinze, Dirk, et al. “Polarization-Entangled Twin Photons from Two-Photon Quantum-Dot Emission.” <i>Physical Review B</i>, no. 24, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>.","bibtex":"@article{Heinze_Zrenner_Schumacher_2017, title={Polarization-entangled twin photons from two-photon quantum-dot emission}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>}, number={24}, journal={Physical Review B}, author={Heinze, Dirk and Zrenner, Artur and Schumacher, Stefan}, year={2017} }","ama":"Heinze D, Zrenner A, Schumacher S. Polarization-entangled twin photons from two-photon quantum-dot emission. <i>Physical Review B</i>. 2017;(24). doi:<a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>"},"abstract":[{"text":"Semiconductor quantum dots are promising sources for polarization-entangled photons. As an alternative\r\nto the usual cascaded biexciton-exciton emission, direct two-photon emission from the biexciton can be used.\r\nWith a high-quality optical resonator tuned to half the biexciton energy, a large proportion of the photons\r\ncan be steered into the two-photon emission channel. In this case the degree of polarization entanglement is\r\ninherently insensitive to the exciton fine-structure splitting. In the present work we analyze the biexciton emission\r\nwith particular emphasis on the influence of coupling of the quantum-dot cavity system to its environment.\r\nEspecially for a high-quality cavity, the coupling to the surrounding semiconductormaterial can open up additional\r\nphonon-assisted decay channels. Our analysis demonstrates that with the cavity tuned to half the biexciton energy,\r\nthe potentially detrimental influence of the phonons on the polarization entanglement is strongly suppressed—high\r\ndegrees of entanglement can still be achieved. We further discuss spectral properties and statistics of the emitted\r\ntwin photons.","lang":"eng"}],"project":[{"name":"TRR 142","_id":"53"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"60","name":"TRR 142 - Subproject A3"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}]},{"department":[{"_id":"287"},{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"429"},{"_id":"27"}],"type":"journal_article","date_created":"2019-02-04T13:46:58Z","file":[{"creator":"schindlm","description":"© 2017 IOP Publishing Ltd","date_created":"2020-08-28T14:01:15Z","relation":"main_file","date_updated":"2020-08-30T14:34:08Z","file_name":"Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf","access_level":"closed","file_size":2551657,"title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","file_id":"18574","content_type":"application/pdf"}],"abstract":[{"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.","lang":"eng"}],"publication":"Journal of Physics: Condensed Matter","issue":"21","pmid":"1","doi":"10.1088/1361-648x/aa6b2a","language":[{"iso":"eng"}],"article_number":"215702","intvolume":"        29","article_type":"original","date_updated":"2025-12-16T11:07:33Z","publication_status":"published","author":[{"first_name":"Arthur","last_name":"Riefer","full_name":"Riefer, Arthur"},{"full_name":"Weber, Nils","last_name":"Weber","first_name":"Nils"},{"full_name":"Mund, Johannes","first_name":"Johannes","last_name":"Mund"},{"first_name":"Dmitri R.","last_name":"Yakovlev","full_name":"Yakovlev, Dmitri R."},{"first_name":"Manfred","last_name":"Bayer","full_name":"Bayer, Manfred"},{"id":"458","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno"},{"full_name":"Meier, Cedrik","last_name":"Meier","first_name":"Cedrik","orcid":"https://orcid.org/0000-0002-3787-3572","id":"20798"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"eissn":["1361-648X"],"issn":["0953-8984"]},"title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","year":"2017","external_id":{"pmid":["28374685"],"isi":["000400093100001"]},"project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"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"}],"quality_controlled":"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>"},"isi":"1","file_date_updated":"2020-08-30T14:34:08Z","volume":29,"ddc":["530"],"user_id":"16199","_id":"7481","publisher":"IOP Publishing","has_accepted_license":"1","status":"public"},{"volume":7,"user_id":"16199","_id":"13909","funded_apc":"1","status":"public","project":[{"_id":"53","name":"TRR 142"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"59","name":"TRR 142 - Subproject A2"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"citation":{"apa":"Salewski, M., Poltavtsev, S. V., Yugova, I. A., Karczewski, G., Wiater, M., Wojtowicz, T., Yakovlev, D. R., Akimov, I. A., Meier, T., &#38; Bayer, M. (2017). High-Resolution Two-Dimensional Optical Spectroscopy of Electron Spins. <i>Physical Review X</i>, <i>7</i>(3), Article 031030. <a href=\"https://doi.org/10.1103/physrevx.7.031030\">https://doi.org/10.1103/physrevx.7.031030</a>","ieee":"M. Salewski <i>et al.</i>, “High-Resolution Two-Dimensional Optical Spectroscopy of Electron Spins,” <i>Physical Review X</i>, vol. 7, no. 3, Art. no. 031030, 2017, doi: <a href=\"https://doi.org/10.1103/physrevx.7.031030\">10.1103/physrevx.7.031030</a>.","chicago":"Salewski, M., S. V. Poltavtsev, I. A. Yugova, G. Karczewski, M. Wiater, T. Wojtowicz, D. R. Yakovlev, I. A. Akimov, Torsten Meier, and M. Bayer. “High-Resolution Two-Dimensional Optical Spectroscopy of Electron Spins.” <i>Physical Review X</i> 7, no. 3 (2017). <a href=\"https://doi.org/10.1103/physrevx.7.031030\">https://doi.org/10.1103/physrevx.7.031030</a>.","short":"M. Salewski, S.V. Poltavtsev, I.A. Yugova, G. Karczewski, M. Wiater, T. Wojtowicz, D.R. Yakovlev, I.A. Akimov, T. Meier, M. Bayer, Physical Review X 7 (2017).","mla":"Salewski, M., et al. “High-Resolution Two-Dimensional Optical Spectroscopy of Electron Spins.” <i>Physical Review X</i>, vol. 7, no. 3, 031030, 2017, doi:<a href=\"https://doi.org/10.1103/physrevx.7.031030\">10.1103/physrevx.7.031030</a>.","ama":"Salewski M, Poltavtsev SV, Yugova IA, et al. High-Resolution Two-Dimensional Optical Spectroscopy of Electron Spins. <i>Physical Review X</i>. 2017;7(3). doi:<a href=\"https://doi.org/10.1103/physrevx.7.031030\">10.1103/physrevx.7.031030</a>","bibtex":"@article{Salewski_Poltavtsev_Yugova_Karczewski_Wiater_Wojtowicz_Yakovlev_Akimov_Meier_Bayer_2017, title={High-Resolution Two-Dimensional Optical Spectroscopy of Electron Spins}, volume={7}, DOI={<a href=\"https://doi.org/10.1103/physrevx.7.031030\">10.1103/physrevx.7.031030</a>}, number={3031030}, journal={Physical Review X}, author={Salewski, M. and Poltavtsev, S. V. and Yugova, I. A. and Karczewski, G. and Wiater, M. and Wojtowicz, T. and Yakovlev, D. R. and Akimov, I. A. and Meier, Torsten and Bayer, M.}, year={2017} }"},"doi":"10.1103/physrevx.7.031030","language":[{"iso":"eng"}],"article_number":"031030","intvolume":"         7","date_updated":"2025-12-16T11:37:19Z","publication_status":"published","author":[{"full_name":"Salewski, M.","first_name":"M.","last_name":"Salewski"},{"last_name":"Poltavtsev","first_name":"S. V.","full_name":"Poltavtsev, S. V."},{"first_name":"I. A.","last_name":"Yugova","full_name":"Yugova, I. A."},{"last_name":"Karczewski","first_name":"G.","full_name":"Karczewski, G."},{"last_name":"Wiater","first_name":"M.","full_name":"Wiater, M."},{"full_name":"Wojtowicz, T.","last_name":"Wojtowicz","first_name":"T."},{"full_name":"Yakovlev, D. R.","first_name":"D. R.","last_name":"Yakovlev"},{"full_name":"Akimov, I. A.","first_name":"I. A.","last_name":"Akimov"},{"id":"344","full_name":"Meier, Torsten","last_name":"Meier","first_name":"Torsten","orcid":"0000-0001-8864-2072"},{"first_name":"M.","last_name":"Bayer","full_name":"Bayer, M."}],"publication_identifier":{"issn":["2160-3308"]},"year":"2017","title":"High-Resolution Two-Dimensional Optical Spectroscopy of Electron Spins","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"429"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","date_created":"2019-10-18T08:12:07Z","publication":"Physical Review X","issue":"3"},{"intvolume":"        96","date_updated":"2025-12-16T16:46:01Z","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"first_name":"S. V.","last_name":"Poltavtsev","full_name":"Poltavtsev, S. V."},{"full_name":"Kosarev, A. N.","first_name":"A. N.","last_name":"Kosarev"},{"full_name":"Akimov, I. A.","first_name":"I. A.","last_name":"Akimov"},{"first_name":"D. R.","last_name":"Yakovlev","full_name":"Yakovlev, D. R."},{"last_name":"Sadofev","first_name":"S.","full_name":"Sadofev, S."},{"last_name":"Puls","first_name":"J.","full_name":"Puls, J."},{"first_name":"S. P.","last_name":"Hoffmann","full_name":"Hoffmann, S. P."},{"first_name":"M.","last_name":"Albert","full_name":"Albert, M."},{"full_name":"Meier, Cedrik","first_name":"Cedrik","orcid":"https://orcid.org/0000-0002-3787-3572","last_name":"Meier","id":"20798"},{"id":"344","full_name":"Meier, Torsten","first_name":"Torsten","orcid":"0000-0001-8864-2072","last_name":"Meier"},{"full_name":"Bayer, M.","first_name":"M.","last_name":"Bayer"}],"year":"2017","title":"Time-resolved photon echoes from donor-bound excitons in ZnO epitaxial layers","doi":"10.1103/physrevb.96.035203","language":[{"iso":"eng"}],"publication":"Physical Review B","issue":"3","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","status":"public","volume":96,"user_id":"16199","_id":"7480","publisher":"American Physical Society (APS)","project":[{"name":"TRR 142 - Subproject B1","_id":"66"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"citation":{"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>","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} }","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>.","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).","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>.","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>","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>."}},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"429"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"date_created":"2019-09-18T14:40:34Z","issue":"3","publication":"Physical Review A","doi":"10.1103/physreva.96.033827","article_number":"033827","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-16T16:42:47Z","intvolume":"        96","year":"2017","title":"Bloch oscillations and resonant radiation of light propagating in arrays of nonlinear fibers with high-order dispersion","author":[{"full_name":"Yulin, A.","first_name":"A.","last_name":"Yulin"},{"full_name":"Driben, R.","first_name":"R.","last_name":"Driben"},{"full_name":"Meier, Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072","first_name":"Torsten","id":"344"}],"publication_identifier":{"issn":["2469-9926","2469-9934"]},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"56","name":"TRR 142 - Project Area C"},{"_id":"72","name":"TRR 142 - Subproject C2"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"citation":{"mla":"Yulin, A., et al. “Bloch Oscillations and Resonant Radiation of Light Propagating in Arrays of Nonlinear Fibers with High-Order Dispersion.” <i>Physical Review A</i>, vol. 96, no. 3, 033827, 2017, doi:<a href=\"https://doi.org/10.1103/physreva.96.033827\">10.1103/physreva.96.033827</a>.","ama":"Yulin A, Driben R, Meier T. Bloch oscillations and resonant radiation of light propagating in arrays of nonlinear fibers with high-order dispersion. <i>Physical Review A</i>. 2017;96(3). doi:<a href=\"https://doi.org/10.1103/physreva.96.033827\">10.1103/physreva.96.033827</a>","bibtex":"@article{Yulin_Driben_Meier_2017, title={Bloch oscillations and resonant radiation of light propagating in arrays of nonlinear fibers with high-order dispersion}, volume={96}, DOI={<a href=\"https://doi.org/10.1103/physreva.96.033827\">10.1103/physreva.96.033827</a>}, number={3033827}, journal={Physical Review A}, author={Yulin, A. and Driben, R. and Meier, Torsten}, year={2017} }","apa":"Yulin, A., Driben, R., &#38; Meier, T. (2017). Bloch oscillations and resonant radiation of light propagating in arrays of nonlinear fibers with high-order dispersion. <i>Physical Review A</i>, <i>96</i>(3), Article 033827. <a href=\"https://doi.org/10.1103/physreva.96.033827\">https://doi.org/10.1103/physreva.96.033827</a>","ieee":"A. Yulin, R. Driben, and T. Meier, “Bloch oscillations and resonant radiation of light propagating in arrays of nonlinear fibers with high-order dispersion,” <i>Physical Review A</i>, vol. 96, no. 3, Art. no. 033827, 2017, doi: <a href=\"https://doi.org/10.1103/physreva.96.033827\">10.1103/physreva.96.033827</a>.","short":"A. Yulin, R. Driben, T. Meier, Physical Review A 96 (2017).","chicago":"Yulin, A., R. Driben, and Torsten Meier. “Bloch Oscillations and Resonant Radiation of Light Propagating in Arrays of Nonlinear Fibers with High-Order Dispersion.” <i>Physical Review A</i> 96, no. 3 (2017). <a href=\"https://doi.org/10.1103/physreva.96.033827\">https://doi.org/10.1103/physreva.96.033827</a>."},"user_id":"16199","volume":96,"_id":"13289","status":"public"}]