A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.
","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Physical Chemistry Chemical Physics","citation":{"apa":"Naumova, M., Khakhulin, D., Rebarz, M., Rohrmüller, M., Dicke, B., Biednov, M., Britz, A., Espinoza, S., Grimm-Lebsanft, B., Kloz, M., Kretzschmar, N., Neuba, A., Ortmeyer, J., Schoch, R., Andreasson, J., Bauer, M., Bressler, C., Schmidt, W. G., Henkel, G., & Rübhausen, M. (2018). Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics, 6274–6286. https://doi.org/10.1039/c7cp04880g","ieee":"M. Naumova et al., “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” Physical Chemistry Chemical Physics, pp. 6274–6286, 2018, doi: 10.1039/c7cp04880g.","chicago":"Naumova, Maria, Dmitry Khakhulin, Mateusz Rebarz, Martin Rohrmüller, Benjamin Dicke, Mykola Biednov, Alexander Britz, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, 6274–86. https://doi.org/10.1039/c7cp04880g.","short":"M. Naumova, D. Khakhulin, M. Rebarz, M. Rohrmüller, B. Dicke, M. Biednov, A. Britz, S. Espinoza, B. Grimm-Lebsanft, M. Kloz, N. Kretzschmar, A. Neuba, J. Ortmeyer, R. Schoch, J. Andreasson, M. Bauer, C. Bressler, W.G. Schmidt, G. Henkel, M. Rübhausen, Physical Chemistry Chemical Physics (2018) 6274–6286.","mla":"Naumova, Maria, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, pp. 6274–86, doi:10.1039/c7cp04880g.","ama":"Naumova M, Khakhulin D, Rebarz M, et al. Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics. Published online 2018:6274-6286. doi:10.1039/c7cp04880g","bibtex":"@article{Naumova_Khakhulin_Rebarz_Rohrmüller_Dicke_Biednov_Britz_Espinoza_Grimm-Lebsanft_Kloz_et al._2018, title={Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex}, DOI={10.1039/c7cp04880g}, journal={Physical Chemistry Chemical Physics}, author={Naumova, Maria and Khakhulin, Dmitry and Rebarz, Mateusz and Rohrmüller, Martin and Dicke, Benjamin and Biednov, Mykola and Britz, Alexander and Espinoza, Shirly and Grimm-Lebsanft, Benjamin and Kloz, Miroslav and et al.}, year={2018}, pages={6274–6286} }"}},{"date_created":"2019-09-20T11:22:38Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Physical Review B","issue":"16","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.97.165421","year":"2018","title":"Probing quasi-one-dimensional band structures by plasmon spectroscopy","author":[{"full_name":"Lichtenstein, T.","last_name":"Lichtenstein","first_name":"T."},{"first_name":"Z.","last_name":"Mamiyev","full_name":"Mamiyev, Z."},{"last_name":"Braun","first_name":"C.","full_name":"Braun, C."},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"full_name":"Tegenkamp, C.","last_name":"Tegenkamp","first_name":"C."},{"full_name":"Pfnür, H.","last_name":"Pfnür","first_name":"H."}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","date_updated":"2025-12-05T10:04:22Z","intvolume":" 97","citation":{"ama":"Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421","bibtex":"@article{Lichtenstein_Mamiyev_Braun_Sanna_Schmidt_Tegenkamp_Pfnür_2018, title={Probing quasi-one-dimensional band structures by plasmon spectroscopy}, volume={97}, DOI={10.1103/physrevb.97.165421}, number={16}, journal={Physical Review B}, author={Lichtenstein, T. and Mamiyev, Z. and Braun, C. and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H.}, year={2018} }","mla":"Lichtenstein, T., et al. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B, vol. 97, no. 16, 2018, doi:10.1103/physrevb.97.165421.","short":"T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018).","chicago":"Lichtenstein, T., Z. Mamiyev, C. Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. 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Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018, doi: 10.1103/physrevb.97.165421."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13408","funded_apc":"1","user_id":"16199","volume":97,"status":"public"},{"_id":"13411","funded_apc":"1","user_id":"16199","volume":97,"status":"public","citation":{"bibtex":"@article{Halbig_Liebhaber_Bass_Geurts_Speiser_Räthel_Chandola_Esser_Krenz_Neufeld_et al._2018, title={Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction}, volume={97}, DOI={10.1103/physrevb.97.035412}, number={3}, journal={Physical Review B}, author={Halbig, B. and Liebhaber, M. and Bass, U. and Geurts, J. and Speiser, E. and Räthel, J. and Chandola, S. and Esser, N. and Krenz, Marvin and Neufeld, Sergej and et al.}, year={2018} }","ama":"Halbig B, Liebhaber M, Bass U, et al. Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B. 2018;97(3). doi:10.1103/physrevb.97.035412","mla":"Halbig, B., et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” Physical Review B, vol. 97, no. 3, 2018, doi:10.1103/physrevb.97.035412.","short":"B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018).","chicago":"Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” Physical Review B 97, no. 3 (2018). https://doi.org/10.1103/physrevb.97.035412.","ieee":"B. Halbig et al., “Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction,” Physical Review B, vol. 97, no. 3, 2018, doi: 10.1103/physrevb.97.035412.","apa":"Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J., Chandola, S., Esser, N., Krenz, M., Neufeld, S., Schmidt, W. G., & Sanna, S. (2018). Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B, 97(3). https://doi.org/10.1103/physrevb.97.035412"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"doi":"10.1103/physrevb.97.035412","title":"Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction","year":"2018","author":[{"first_name":"B.","last_name":"Halbig","full_name":"Halbig, B."},{"full_name":"Liebhaber, M.","first_name":"M.","last_name":"Liebhaber"},{"last_name":"Bass","first_name":"U.","full_name":"Bass, U."},{"first_name":"J.","last_name":"Geurts","full_name":"Geurts, J."},{"last_name":"Speiser","first_name":"E.","full_name":"Speiser, E."},{"last_name":"Räthel","first_name":"J.","full_name":"Räthel, J."},{"last_name":"Chandola","first_name":"S.","full_name":"Chandola, S."},{"full_name":"Esser, N.","last_name":"Esser","first_name":"N."},{"full_name":"Krenz, Marvin","first_name":"Marvin","last_name":"Krenz","id":"52309"},{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","date_updated":"2025-12-05T10:17:55Z","intvolume":" 97","date_created":"2019-09-20T11:30:00Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"27"}],"publication":"Physical Review B","issue":"3"},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T11:35:53Z","publication":"Surface Science","doi":"10.1016/j.susc.2017.10.005","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:16:39Z","publication_status":"published","intvolume":" 667","year":"2018","title":"Temperature stabilizes rough Au/Ge(001) surface reconstructions","publication_identifier":{"issn":["0039-6028"]},"author":[{"first_name":"Kaori","last_name":"Seino","full_name":"Seino, Kaori"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"mla":"Seino, Kaori, et al. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science, vol. 667, 2018, pp. 101–04, doi:10.1016/j.susc.2017.10.005.","apa":"Seino, K., Sanna, S., & Schmidt, W. G. (2018). Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science, 667, 101–104. https://doi.org/10.1016/j.susc.2017.10.005","ieee":"K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018, doi: 10.1016/j.susc.2017.10.005.","chicago":"Seino, Kaori, Simone Sanna, and Wolf Gero Schmidt. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science 667 (2018): 101–4. https://doi.org/10.1016/j.susc.2017.10.005.","short":"K. Seino, S. Sanna, W.G. Schmidt, Surface Science 667 (2018) 101–104.","ama":"Seino K, Sanna S, Schmidt WG. Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science. 2018;667:101-104. doi:10.1016/j.susc.2017.10.005","bibtex":"@article{Seino_Sanna_Schmidt_2018, title={Temperature stabilizes rough Au/Ge(001) surface reconstructions}, volume={667}, DOI={10.1016/j.susc.2017.10.005}, journal={Surface Science}, author={Seino, Kaori and Sanna, Simone and Schmidt, Wolf Gero}, year={2018}, pages={101–104} }"},"user_id":"16199","volume":667,"page":"101-104","_id":"13413","funded_apc":"1","status":"public"},{"doi":"10.1103/physrevb.97.165421","user_id":"16199","volume":97,"_id":"13430","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:29:08Z","publication_status":"published","intvolume":" 97","status":"public","title":"Probing quasi-one-dimensional band structures by plasmon spectroscopy","year":"2018","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Lichtenstein, T.","first_name":"T.","last_name":"Lichtenstein"},{"first_name":"Z.","last_name":"Mamiyev","full_name":"Mamiyev, Z."},{"full_name":"Braun, Christian","last_name":"Braun","orcid":"0000-0002-3224-2683","first_name":"Christian","id":"28675"},{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Tegenkamp, C.","last_name":"Tegenkamp","first_name":"C."},{"first_name":"H.","last_name":"Pfnür","full_name":"Pfnür, H."}],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T12:30:24Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Physical Review B","issue":"16","citation":{"chicago":"Lichtenstein, T., Z. Mamiyev, Christian Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B 97, no. 16 (2018). https://doi.org/10.1103/physrevb.97.165421.","short":"T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018).","apa":"Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., & Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16). https://doi.org/10.1103/physrevb.97.165421","ieee":"T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018, doi: 10.1103/physrevb.97.165421.","ama":"Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421","bibtex":"@article{Lichtenstein_Mamiyev_Braun_Sanna_Schmidt_Tegenkamp_Pfnür_2018, title={Probing quasi-one-dimensional band structures by plasmon spectroscopy}, volume={97}, DOI={10.1103/physrevb.97.165421}, number={16}, journal={Physical Review B}, author={Lichtenstein, T. and Mamiyev, Z. and Braun, Christian and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H.}, year={2018} }","mla":"Lichtenstein, T., et al. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B, vol. 97, no. 16, 2018, doi:10.1103/physrevb.97.165421."}},{"publication_status":"published","date_updated":"2025-12-16T11:30:05Z","author":[{"full_name":"Esser, Norbert","first_name":"Norbert","last_name":"Esser"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"publication_identifier":{"issn":["0370-1972","1521-3951"]},"year":"2018","status":"public","title":"Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution","user_id":"16199","doi":"10.1002/pssb.201800314","language":[{"iso":"eng"}],"_id":"17065","article_number":"1800314","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"}],"citation":{"ama":"Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. physica status solidi (b). 2018;(256). doi:10.1002/pssb.201800314","short":"N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018).","chicago":"Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status Solidi (b), no. 256 (2018). https://doi.org/10.1002/pssb.201800314.","bibtex":"@article{Esser_Schmidt_2018, title={Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution}, DOI={10.1002/pssb.201800314}, number={2561800314}, journal={physica status solidi (b)}, author={Esser, Norbert and Schmidt, Wolf Gero}, year={2018} }","apa":"Esser, N., & Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (b), 256, Article 1800314. https://doi.org/10.1002/pssb.201800314","mla":"Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status Solidi (b), no. 256, 1800314, 2018, doi:10.1002/pssb.201800314.","ieee":"N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” physica status solidi (b), no. 256, Art. no. 1800314, 2018, doi: 10.1002/pssb.201800314."},"issue":"256","publication":"physica status solidi (b)","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"},{"_id":"230"},{"_id":"429"}],"type":"journal_article","date_created":"2020-05-29T09:48:41Z"},{"author":[{"id":"35251","first_name":"Falko","orcid":"0000-0002-5071-5528","last_name":"Schmidt","full_name":"Schmidt, Falko"},{"last_name":"Landmann","first_name":"Marc","full_name":"Landmann, Marc"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"full_name":"Argiolas, Nicola","last_name":"Argiolas","first_name":"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","last_name":"Schmidt","id":"468"},{"id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"}],"publication_identifier":{"eissn":["1687-8442"],"issn":["1687-8434"]},"title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","year":"2017","intvolume":" 2017","article_type":"original","date_updated":"2025-12-05T09:58:11Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"3981317","doi":"10.1155/2017/3981317","publication":"Advances in Materials Science and Engineering","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"}],"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","access_level":"open_access","file_size":985948,"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"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","status":"public","has_accepted_license":"1","publisher":"Hindawi","_id":"10023","volume":2017,"ddc":["530"],"user_id":"16199","citation":{"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.","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","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} }","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, Article 3981317. https://doi.org/10.1155/2017/3981317","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, Art. no. 3981317, 2017, doi: 10.1155/2017/3981317.","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.” Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317."},"isi":"1","file_date_updated":"2020-08-30T14:37:31Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","external_id":{"isi":["000394873300001"]},"oa":"1"},{"doi":"10.1103/PhysRevMaterials.1.034401","article_number":"034401","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-05T10:07:07Z","article_type":"original","intvolume":" 1","year":"2017","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","publication_identifier":{"issn":["2475-9953"]},"author":[{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"id":"458","first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"file":[{"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,"description":"© 2017 American Physical Society","date_created":"2020-08-27T19:39:54Z","creator":"schindlm"}],"date_created":"2019-05-29T07:42:33Z","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"}],"issue":"3","publication":"Physical Review Materials","user_id":"16199","ddc":["530"],"volume":1,"_id":"10021","publisher":"American Physical Society","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000416562300001"]},"quality_controlled":"1","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"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"68","name":"TRR 142 - Subproject B3"}],"file_date_updated":"2020-08-30T14:36:11Z","isi":"1","citation":{"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.","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} }","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","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, Art. no. 034401, 2017, 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), Article 034401. https://doi.org/10.1103/PhysRevMaterials.1.034401","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.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017)."}},{"publication_status":"published","date_updated":"2025-12-05T10:09:30Z","intvolume":" 121","year":"2017","title":"X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization","author":[{"last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem","id":"26687"},{"first_name":"M.","last_name":"Paszkiewicz","full_name":"Paszkiewicz, M."},{"full_name":"Allegretti, F.","last_name":"Allegretti","first_name":"F."},{"full_name":"Duncan, D. 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The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935","bibtex":"@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization}, volume={121}, DOI={10.1021/acs.jpcc.6b09935}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.}, year={2017}, pages={2192–2200} }"}},{"year":"2017","status":"public","title":"On-Surface Site-Selective Cyclization of Corrole Radicals","author":[{"full_name":"Tebi, Stefano","last_name":"Tebi","first_name":"Stefano"},{"full_name":"Paszkiewicz, Mateusz","first_name":"Mateusz","last_name":"Paszkiewicz"},{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"last_name":"Allegretti","first_name":"Francesco","full_name":"Allegretti, Francesco"},{"full_name":"Gonglach, Sabrina","first_name":"Sabrina","last_name":"Gonglach"},{"full_name":"Haas, Michael","first_name":"Michael","last_name":"Haas"},{"full_name":"Waser, Mario","first_name":"Mario","last_name":"Waser"},{"full_name":"Deimel, Peter S.","last_name":"Deimel","first_name":"Peter S."},{"full_name":"Aguilar, Pablo Casado","last_name":"Aguilar","first_name":"Pablo Casado"},{"last_name":"Zhang","first_name":"Yi-Qi","full_name":"Zhang, Yi-Qi"},{"full_name":"Papageorgiou, Anthoula C.","last_name":"Papageorgiou","first_name":"Anthoula C."},{"first_name":"David A.","last_name":"Duncan","full_name":"Duncan, David A."},{"full_name":"Barth, Johannes V.","last_name":"Barth","first_name":"Johannes V."},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"full_name":"Koch, Reinhold","last_name":"Koch","first_name":"Reinhold"},{"last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"full_name":"Klappenberger, Florian","first_name":"Florian","last_name":"Klappenberger"},{"last_name":"Schöfberger","first_name":"Wolfgang","full_name":"Schöfberger, Wolfgang"},{"first_name":"Stefan","last_name":"Müllegger","full_name":"Müllegger, Stefan"}],"publication_identifier":{"issn":["1936-0851","1936-086X"]},"publication_status":"published","date_updated":"2025-12-05T10:10:16Z","page":"3383-3391","language":[{"iso":"eng"}],"_id":"13423","user_id":"16199","doi":"10.1021/acsnano.7b00766","publication":"ACS Nano","citation":{"ieee":"S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017, doi: 10.1021/acsnano.7b00766.","apa":"Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., Waser, M., Deimel, P. S., Aguilar, P. C., Zhang, Y.-Q., Papageorgiou, A. C., Duncan, D. A., Barth, J. V., Schmidt, W. G., Koch, R., Gerstmann, U., Rauls, E., Klappenberger, F., Schöfberger, W., & Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391. https://doi.org/10.1021/acsnano.7b00766","chicago":"Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, 3383–91. https://doi.org/10.1021/acsnano.7b00766.","short":"S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.","mla":"Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.","bibtex":"@article{Tebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et al._2017, title={On-Surface Site-Selective Cyclization of Corrole Radicals}, DOI={10.1021/acsnano.7b00766}, journal={ACS Nano}, author={Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al.}, year={2017}, pages={3383–3391} }","ama":"Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano. 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G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters, 727–732. https://doi.org/10.1021/acs.jpclett.6b02989","ieee":"D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing,” The Journal of Physical Chemistry Letters, pp. 727–732, 2017, doi: 10.1021/acs.jpclett.6b02989.","short":"D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.","chicago":"Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” The Journal of Physical Chemistry Letters, 2017, 727–32. https://doi.org/10.1021/acs.jpclett.6b02989.","mla":"Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” The Journal of Physical Chemistry Letters, 2017, pp. 727–32, doi:10.1021/acs.jpclett.6b02989.","ama":"Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters. 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G., Schindlmayr, A., & Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(5), Article 054406. https://doi.org/10.1103/PhysRevMaterials.1.054406","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, Art. no. 054406, 2017, doi: 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.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (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.","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","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} }"},"file_date_updated":"2020-08-30T14:38:50Z","oa":"1","external_id":{"isi":["000416586100003"]},"has_accepted_license":"1","status":"public","volume":1,"user_id":"16199","ddc":["530"],"_id":"13416","publisher":"American Physical Society","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"}],"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":[{"relation":"main_file","date_updated":"2020-08-30T14:38:50Z","file_name":"PhysRevMaterials.1.054406.pdf","file_size":1417182,"access_level":"open_access","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","file_id":"18468","content_type":"application/pdf","creator":"schindlm","description":"© 2017 American Physical Society","date_created":"2020-08-27T19:43:49Z"}],"article_type":"original","intvolume":" 1","publication_status":"published","date_updated":"2025-12-05T10:14:23Z","publication_identifier":{"eissn":["2475-9953"]},"author":[{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}],"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"},{"date_created":"2019-09-20T12:01:03Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","publication":"Nature","language":[{"iso":"eng"}],"doi":"10.1038/nature21432","author":[{"full_name":"Frigge, T.","first_name":"T.","last_name":"Frigge"},{"full_name":"Hafke, B.","last_name":"Hafke","first_name":"B."},{"last_name":"Witte","first_name":"T.","full_name":"Witte, T."},{"full_name":"Krenzer, B.","last_name":"Krenzer","first_name":"B."},{"last_name":"Streubühr","first_name":"C.","full_name":"Streubühr, C."},{"last_name":"Samad Syed","first_name":"A.","full_name":"Samad Syed, A."},{"first_name":"V.","last_name":"Mikšić Trontl","full_name":"Mikšić Trontl, V."},{"full_name":"Avigo, I.","first_name":"I.","last_name":"Avigo"},{"last_name":"Zhou","first_name":"P.","full_name":"Zhou, P."},{"full_name":"Ligges, M.","first_name":"M.","last_name":"Ligges"},{"full_name":"von der Linde, D.","first_name":"D.","last_name":"von der Linde"},{"last_name":"Bovensiepen","first_name":"U.","full_name":"Bovensiepen, U."},{"first_name":"M.","last_name":"Horn-von Hoegen","full_name":"Horn-von Hoegen, M."},{"full_name":"Wippermann, S.","last_name":"Wippermann","first_name":"S."},{"first_name":"A.","last_name":"Lücke","full_name":"Lücke, A."},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"id":"171","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["0028-0836","1476-4687"]},"title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","year":"2017","intvolume":" 544","publication_status":"published","date_updated":"2025-12-05T10:12:52Z","citation":{"short":"T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.","ama":"Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432","chicago":"Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.","bibtex":"@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et al._2017, title={Optically excited structural transition in atomic wires on surfaces at the quantum limit}, volume={544}, DOI={10.1038/nature21432}, journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }","mla":"Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature, vol. 544, 2017, pp. 207–11, doi:10.1038/nature21432.","apa":"Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen, U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U., & Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature, 544, 207–211. https://doi.org/10.1038/nature21432","ieee":"T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017, doi: 10.1038/nature21432."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"funded_apc":"1","_id":"13419","page":"207-211","volume":544,"user_id":"16199","status":"public"},{"publication":"Physical Review B","issue":"15","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","intvolume":" 95","publication_status":"published","date_updated":"2025-12-05T10:11:42Z","author":[{"last_name":"Landmann","first_name":"M.","full_name":"Landmann, M."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"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"]},"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","doi":"10.1103/physrevb.95.155310","language":[{"iso":"eng"}],"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"},{"_id":"66","name":"TRR 142 - Subproject B1"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"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.” Physical Review B, vol. 95, no. 15, 2017, doi:10.1103/physrevb.95.155310.","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={10.1103/physrevb.95.155310}, 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. Physical Review B. 2017;95(15). doi:10.1103/physrevb.95.155310","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,” Physical Review B, vol. 95, no. 15, 2017, doi: 10.1103/physrevb.95.155310.","apa":"Landmann, M., Rauls, E., & 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. Physical Review B, 95(15). https://doi.org/10.1103/physrevb.95.155310","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.” Physical Review B 95, no. 15 (2017). https://doi.org/10.1103/physrevb.95.155310."},"status":"public","volume":95,"user_id":"16199","_id":"13421","funded_apc":"1"},{"issue":"5","publication":"Physical Review Materials","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-20T11:48:15Z","intvolume":" 1","publication_status":"published","date_updated":"2025-12-05T10:14:46Z","author":[{"id":"28675","first_name":"Christian","last_name":"Braun","orcid":"0000-0002-3224-2683","full_name":"Braun, Christian"},{"full_name":"Hogan, Conor","first_name":"Conor","last_name":"Hogan"},{"last_name":"Chandola","first_name":"Sandhya","full_name":"Chandola, Sandhya"},{"last_name":"Esser","first_name":"Norbert","full_name":"Esser, Norbert"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","id":"468"}],"publication_identifier":{"issn":["2475-9953"]},"year":"2017","title":"Si(775)-Au atomic chains: Geometry, optical properties, and spin order","doi":"10.1103/physrevmaterials.1.055002","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"bibtex":"@article{Braun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title={Si(775)-Au atomic chains: Geometry, optical properties, and spin order}, volume={1}, DOI={10.1103/physrevmaterials.1.055002}, number={5}, journal={Physical Review Materials}, author={Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }","ama":"Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials. 2017;1(5). doi:10.1103/physrevmaterials.1.055002","mla":"Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials, vol. 1, no. 5, 2017, doi:10.1103/physrevmaterials.1.055002.","chicago":"Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/physrevmaterials.1.055002.","short":"C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).","ieee":"C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” Physical Review Materials, vol. 1, no. 5, 2017, doi: 10.1103/physrevmaterials.1.055002.","apa":"Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., & Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials, 1(5). https://doi.org/10.1103/physrevmaterials.1.055002"},"status":"public","volume":1,"user_id":"16199","_id":"13415","funded_apc":"1"}]