[{"pmid":"1","year":"2017","type":"journal_article","citation":{"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.","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).","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} }","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."},"_id":"7481","intvolume":" 29","article_number":"215702","issue":"21","author":[{"last_name":"Riefer","first_name":"Arthur","full_name":"Riefer, Arthur"},{"first_name":"Nils","full_name":"Weber, Nils","last_name":"Weber"},{"last_name":"Mund","first_name":"Johannes","full_name":"Mund, Johannes"},{"full_name":"Yakovlev, Dmitri R.","first_name":"Dmitri R.","last_name":"Yakovlev"},{"last_name":"Bayer","full_name":"Bayer, Manfred","first_name":"Manfred"},{"last_name":"Schindlmayr","id":"458","first_name":"Arno","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X"},{"last_name":"Meier","id":"20798","first_name":"Cedrik","full_name":"Meier, Cedrik","orcid":"https://orcid.org/0000-0002-3787-3572"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"quality_controlled":"1","publisher":"IOP Publishing","publication":"Journal of Physics: Condensed Matter","file_date_updated":"2020-08-30T14:34:08Z","file":[{"access_level":"closed","date_created":"2020-08-28T14:01:15Z","file_name":"Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","file_size":2551657,"description":"© 2017 IOP Publishing Ltd","relation":"main_file","date_updated":"2020-08-30T14:34:08Z","content_type":"application/pdf","file_id":"18574","creator":"schindlm"}],"volume":29,"status":"public","has_accepted_license":"1","date_created":"2019-02-04T13:46:58Z","article_type":"original","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."}],"ddc":["530"],"user_id":"458","language":[{"iso":"eng"}],"date_updated":"2022-01-06T07:03:39Z","doi":"10.1088/1361-648x/aa6b2a","department":[{"_id":"287"},{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"isi":"1","publication_status":"published","publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"66","name":"TRR 142 - Subproject B1"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"pmid":["28374685"],"isi":["000400093100001"]},"title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"312"}],"publication":"Tetrahedron","author":[{"first_name":"Dagny D.","full_name":"Konieczna, Dagny D.","last_name":"Konieczna"},{"last_name":"Biller","full_name":"Biller, Harry","first_name":"Harry"},{"full_name":"Witte, Matthias","first_name":"Matthias","last_name":"Witte"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"last_name":"Neuba","first_name":"Adam","full_name":"Neuba, Adam"},{"first_name":"René","full_name":"Wilhelm, René","last_name":"Wilhelm"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-09-20T11:33:20Z","status":"public","publication_identifier":{"issn":["0040-4020"]},"publication_status":"published","user_id":"16199","title":"New pyridinium based ionic dyes for the hydrogen evolution reaction","language":[{"iso":"eng"}],"page":"142-149","type":"journal_article","year":"2017","citation":{"bibtex":"@article{Konieczna_Biller_Witte_Schmidt_Neuba_Wilhelm_2017, title={New pyridinium based ionic dyes for the hydrogen evolution reaction}, DOI={10.1016/j.tet.2017.11.053}, journal={Tetrahedron}, author={Konieczna, Dagny D. and Biller, Harry and Witte, Matthias and Schmidt, Wolf Gero and Neuba, Adam and Wilhelm, René}, year={2017}, pages={142–149} }","mla":"Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, pp. 142–49, doi:10.1016/j.tet.2017.11.053.","chicago":"Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, 142–49. https://doi.org/10.1016/j.tet.2017.11.053.","apa":"Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., & Wilhelm, R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron, 142–149. https://doi.org/10.1016/j.tet.2017.11.053","ama":"Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron. 2017:142-149. doi:10.1016/j.tet.2017.11.053","ieee":"D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017.","short":"D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149."},"date_updated":"2022-01-06T06:51:35Z","_id":"13412","doi":"10.1016/j.tet.2017.11.053"},{"issue":"23","intvolume":" 96","_id":"13414","year":"2017","citation":{"short":"A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).","ieee":"A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” Physical Review B, vol. 96, no. 23, 2017.","apa":"Riefer, A., & Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B, 96(23). https://doi.org/10.1103/physrevb.96.235206","ama":"Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B. 2017;96(23). doi:10.1103/physrevb.96.235206","chicago":"Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B 96, no. 23 (2017). https://doi.org/10.1103/physrevb.96.235206.","mla":"Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B, vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206.","bibtex":"@article{Riefer_Schmidt_2017, title={Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides}, volume={96}, DOI={10.1103/physrevb.96.235206}, number={23}, journal={Physical Review B}, author={Riefer, A. and Schmidt, Wolf Gero}, year={2017} }"},"type":"journal_article","funded_apc":"1","user_id":"16199","status":"public","date_created":"2019-09-20T11:42:24Z","volume":96,"author":[{"last_name":"Riefer","full_name":"Riefer, A.","first_name":"A."},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"publication":"Physical Review B","doi":"10.1103/physrevb.96.235206","date_updated":"2022-01-06T06:51:35Z","language":[{"iso":"eng"}],"title":"Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}]},{"funded_apc":"1","type":"journal_article","year":"2017","citation":{"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.","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","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","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.","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} }","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."},"_id":"13415","intvolume":" 1","issue":"5","author":[{"orcid":"0000-0002-3224-2683","full_name":"Braun, Christian","first_name":"Christian","id":"28675","last_name":"Braun"},{"last_name":"Hogan","first_name":"Conor","full_name":"Hogan, Conor"},{"first_name":"Sandhya","full_name":"Chandola, Sandhya","last_name":"Chandola"},{"last_name":"Esser","first_name":"Norbert","full_name":"Esser, Norbert"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"publication":"Physical Review Materials","volume":1,"status":"public","date_created":"2019-09-20T11:48:15Z","user_id":"16199","language":[{"iso":"eng"}],"date_updated":"2022-01-06T06:51:35Z","doi":"10.1103/physrevmaterials.1.055002","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"publication_status":"published","publication_identifier":{"issn":["2475-9953"]},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"Si(775)-Au atomic chains: Geometry, optical properties, and spin order"},{"title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","external_id":{"isi":["000416586100003"]},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"publication_status":"published","publication_identifier":{"eissn":["2475-9953"]},"isi":"1","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"}],"oa":"1","doi":"10.1103/PhysRevMaterials.1.054406","date_updated":"2022-01-06T06:51:35Z","language":[{"iso":"eng"}],"user_id":"458","ddc":["530"],"article_type":"original","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."}],"has_accepted_license":"1","status":"public","date_created":"2019-09-20T11:54:25Z","volume":1,"file":[{"access_level":"open_access","file_name":"PhysRevMaterials.1.054406.pdf","date_created":"2020-08-27T19:43:49Z","relation":"main_file","description":"© 2017 American Physical Society","content_type":"application/pdf","date_updated":"2020-08-30T14:38:50Z","creator":"schindlm","file_id":"18468","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","file_size":1417182}],"author":[{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno","id":"458","last_name":"Schindlmayr"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}],"publisher":"American Physical Society","quality_controlled":"1","publication":"Physical Review Materials","file_date_updated":"2020-08-30T14:38:50Z","issue":"5","article_number":"054406","intvolume":" 1","_id":"13416","year":"2017","citation":{"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.","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.","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","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} }","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."},"type":"journal_article"},{"user_id":"16199","title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"304"}],"publication":"Journal of Computational Chemistry","author":[{"full_name":"Lücke, Andreas","first_name":"Andreas","last_name":"Lücke"},{"id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"date_created":"2019-09-20T11:56:58Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","date_updated":"2022-01-06T06:51:35Z","_id":"13417","doi":"10.1002/jcc.24878","funded_apc":"1","language":[{"iso":"eng"}],"page":"2276-2282","type":"journal_article","year":"2017","citation":{"chicago":"Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878.","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878","ama":"Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878","bibtex":"@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}, DOI={10.1002/jcc.24878}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }","mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.","ieee":"A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017."}},{"title":"LiNbO3 surfaces from a microscopic perspective","user_id":"16199","author":[{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"publication":"Journal of Physics: Condensed Matter","publication_status":"published","publication_identifier":{"issn":["0953-8984","1361-648X"]},"status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-09-20T11:59:09Z","date_updated":"2022-01-06T06:51:35Z","_id":"13418","article_number":"413001","doi":"10.1088/1361-648x/aa818d","funded_apc":"1","type":"journal_article","year":"2017","citation":{"short":"S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).","ieee":"S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.","chicago":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.","ama":"Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d","apa":"Sanna, S., & Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/aa818d","mla":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.","bibtex":"@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic perspective}, DOI={10.1088/1361-648x/aa818d}, number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }"},"language":[{"iso":"eng"}]},{"intvolume":" 544","_id":"13419","type":"journal_article","citation":{"apa":"Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., … 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","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.","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.","ieee":"T. 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P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2017} }","ama":"Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125409","apa":"Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., … Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125409","chicago":"Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125409.","ieee":"F. Edler et al., “Tuning the conductivity along atomic chains by selective chemisorption,” Physical Review B, vol. 95, no. 12, 2017.","short":"F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017)."},"funded_apc":"1","user_id":"16199","volume":95,"status":"public","date_created":"2019-09-20T12:16:39Z","author":[{"full_name":"Edler, F.","first_name":"F.","last_name":"Edler"},{"first_name":"I.","full_name":"Miccoli, I.","last_name":"Miccoli"},{"last_name":"Stöckmann","first_name":"J. P.","full_name":"Stöckmann, J. P."},{"full_name":"Pfnür, H.","first_name":"H.","last_name":"Pfnür"},{"last_name":"Braun","id":"28675","first_name":"Christian","full_name":"Braun, Christian","orcid":"0000-0002-3224-2683"},{"id":"23261","last_name":"Neufeld","full_name":"Neufeld, Sergej","first_name":"Sergej"},{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"},{"first_name":"C.","full_name":"Tegenkamp, C.","last_name":"Tegenkamp"}],"publication":"Physical Review B"},{"language":[{"iso":"eng"}],"page":"727-732","year":"2017","citation":{"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.","short":"D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.","bibtex":"@article{Nozaki_Lücke_Schmidt_2017, title={Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing}, DOI={10.1021/acs.jpclett.6b02989}, journal={The Journal of Physical Chemistry Letters}, author={Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero}, year={2017}, pages={727–732} }","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.","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.","apa":"Nozaki, D., Lücke, A., & Schmidt, W. 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","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. 2017:727-732. doi:10.1021/acs.jpclett.6b02989"},"type":"journal_article","date_updated":"2022-01-06T06:51:35Z","_id":"13427","doi":"10.1021/acs.jpclett.6b02989","publication":"The Journal of Physical Chemistry Letters","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"author":[{"last_name":"Nozaki","first_name":"Daijiro","full_name":"Nozaki, Daijiro"},{"last_name":"Lücke","first_name":"Andreas","full_name":"Lücke, Andreas"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2019-09-20T12:18:11Z","status":"public","publication_identifier":{"issn":["1948-7185"]},"publication_status":"published","user_id":"16199","title":"Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing"},{"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"},{"_id":"68","name":"TRR 142 - Subproject B3"}],"publication_identifier":{"issn":["2475-9953"]},"publication_status":"published","isi":"1","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"related_material":{"record":[{"id":"13410","status":"public","relation":"other"}]},"title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","external_id":{"isi":["000416562300001"]},"language":[{"iso":"eng"}],"oa":"1","doi":"10.1103/PhysRevMaterials.1.034401","date_updated":"2022-01-06T06:51:35Z","has_accepted_license":"1","status":"public","date_created":"2019-05-29T07:42:33Z","volume":1,"file":[{"file_size":708075,"title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","date_created":"2020-08-27T19:39:54Z","file_name":"PhysRevMaterials.1.034401.pdf","access_level":"open_access","file_id":"18467","creator":"schindlm","date_updated":"2020-08-30T14:36:11Z","content_type":"application/pdf","relation":"main_file","description":"© 2017 American Physical Society"}],"publisher":"American Physical Society","author":[{"last_name":"Friedrich","full_name":"Friedrich, Michael","first_name":"Michael"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076"},{"last_name":"Schindlmayr","id":"458","first_name":"Arno","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"}],"quality_controlled":"1","publication":"Physical Review Materials","file_date_updated":"2020-08-30T14:36:11Z","user_id":"458","ddc":["530"],"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."}],"year":"2017","citation":{"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.","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","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","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.","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."},"type":"journal_article","issue":"3","article_number":"034401","intvolume":" 1","_id":"10021"},{"title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","external_id":{"isi":["000394873300001"]},"publication_identifier":{"issn":["1687-8434"],"eissn":["1687-8442"]},"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"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"isi":"1","doi":"10.1155/2017/3981317","oa":"1","date_updated":"2022-01-06T06:50:25Z","language":[{"iso":"eng"}],"ddc":["530"],"user_id":"458","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."}],"volume":2017,"status":"public","has_accepted_license":"1","date_created":"2019-05-29T07:48:32Z","author":[{"first_name":"Falko","full_name":"Schmidt, Falko","orcid":"0000-0002-5071-5528","last_name":"Schmidt","id":"35251"},{"last_name":"Landmann","full_name":"Landmann, Marc","first_name":"Marc"},{"last_name":"Rauls","first_name":"Eva","full_name":"Rauls, Eva"},{"last_name":"Argiolas","first_name":"Nicola","full_name":"Argiolas, Nicola"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","first_name":"Arno","id":"458","last_name":"Schindlmayr"}],"quality_controlled":"1","publisher":"Hindawi","publication":"Advances in Materials Science and Engineering","file_date_updated":"2020-08-30T14:37:31Z","file":[{"content_type":"application/pdf","date_updated":"2020-08-30T14:37:31Z","relation":"main_file","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","creator":"schindlm","file_id":"18538","file_size":985948,"title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","access_level":"open_access","date_created":"2020-08-28T09:27:19Z","file_name":"3981317.pdf"}],"article_number":"3981317","_id":"10023","intvolume":" 2017","year":"2017","type":"journal_article","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} }","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","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."}},{"date_created":"2019-10-11T10:45:17Z","status":"public","volume":29,"publication":"Journal of Physics: Condensed Matter","author":[{"full_name":"Giannozzi, P","first_name":"P","last_name":"Giannozzi"},{"last_name":"Andreussi","first_name":"O","full_name":"Andreussi, O"},{"full_name":"Brumme, T","first_name":"T","last_name":"Brumme"},{"first_name":"O","full_name":"Bunau, O","last_name":"Bunau"},{"last_name":"Buongiorno Nardelli","full_name":"Buongiorno Nardelli, M","first_name":"M"},{"last_name":"Calandra","first_name":"M","full_name":"Calandra, M"},{"last_name":"Car","full_name":"Car, R","first_name":"R"},{"last_name":"Cavazzoni","full_name":"Cavazzoni, C","first_name":"C"},{"full_name":"Ceresoli, D","first_name":"D","last_name":"Ceresoli"},{"full_name":"Cococcioni, M","first_name":"M","last_name":"Cococcioni"},{"first_name":"N","full_name":"Colonna, N","last_name":"Colonna"},{"last_name":"Carnimeo","full_name":"Carnimeo, I","first_name":"I"},{"last_name":"Dal Corso","full_name":"Dal Corso, A","first_name":"A"},{"full_name":"de Gironcoli, S","first_name":"S","last_name":"de Gironcoli"},{"last_name":"Delugas","first_name":"P","full_name":"Delugas, P"},{"first_name":"R A","full_name":"DiStasio, R A","last_name":"DiStasio"},{"first_name":"A","full_name":"Ferretti, A","last_name":"Ferretti"},{"last_name":"Floris","full_name":"Floris, A","first_name":"A"},{"last_name":"Fratesi","full_name":"Fratesi, G","first_name":"G"},{"last_name":"Fugallo","first_name":"G","full_name":"Fugallo, G"},{"full_name":"Gebauer, R","first_name":"R","last_name":"Gebauer"},{"last_name":"Gerstmann","id":"171","first_name":"Uwe","full_name":"Gerstmann, Uwe"},{"full_name":"Giustino, F","first_name":"F","last_name":"Giustino"},{"first_name":"T","full_name":"Gorni, T","last_name":"Gorni"},{"last_name":"Jia","first_name":"J","full_name":"Jia, J"},{"last_name":"Kawamura","first_name":"M","full_name":"Kawamura, M"},{"full_name":"Ko, H-Y","first_name":"H-Y","last_name":"Ko"},{"last_name":"Kokalj","first_name":"A","full_name":"Kokalj, A"},{"first_name":"E","full_name":"Küçükbenli, E","last_name":"Küçükbenli"},{"last_name":"Lazzeri","full_name":"Lazzeri, M","first_name":"M"},{"last_name":"Marsili","full_name":"Marsili, M","first_name":"M"},{"last_name":"Marzari","first_name":"N","full_name":"Marzari, N"},{"first_name":"F","full_name":"Mauri, F","last_name":"Mauri"},{"last_name":"Nguyen","full_name":"Nguyen, N L","first_name":"N L"},{"last_name":"Nguyen","full_name":"Nguyen, H-V","first_name":"H-V"},{"full_name":"Otero-de-la-Roza, A","first_name":"A","last_name":"Otero-de-la-Roza"},{"full_name":"Paulatto, L","first_name":"L","last_name":"Paulatto"},{"first_name":"S","full_name":"Poncé, S","last_name":"Poncé"},{"last_name":"Rocca","first_name":"D","full_name":"Rocca, D"},{"last_name":"Sabatini","full_name":"Sabatini, R","first_name":"R"},{"full_name":"Santra, B","first_name":"B","last_name":"Santra"},{"full_name":"Schlipf, M","first_name":"M","last_name":"Schlipf"},{"last_name":"Seitsonen","full_name":"Seitsonen, A P","first_name":"A P"},{"last_name":"Smogunov","full_name":"Smogunov, A","first_name":"A"},{"first_name":"I","full_name":"Timrov, I","last_name":"Timrov"},{"first_name":"T","full_name":"Thonhauser, T","last_name":"Thonhauser"},{"last_name":"Umari","first_name":"P","full_name":"Umari, P"},{"last_name":"Vast","first_name":"N","full_name":"Vast, N"},{"last_name":"Wu","first_name":"X","full_name":"Wu, X"},{"last_name":"Baroni","first_name":"S","full_name":"Baroni, S"}],"user_id":"16199","citation":{"short":"P. 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Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46). https://doi.org/10.1088/1361-648x/aa8f79","ama":"Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter. 2017;29(46). doi:10.1088/1361-648x/aa8f79","chicago":"Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter 29, no. 46 (2017). https://doi.org/10.1088/1361-648x/aa8f79.","mla":"Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.","bibtex":"@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO}, volume={29}, DOI={10.1088/1361-648x/aa8f79}, number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017} }"},"year":"2017","type":"journal_article","funded_apc":"1","issue":"46","article_number":"465901","intvolume":" 29","_id":"13803","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"title":"Advanced capabilities for materials modelling with Quantum ESPRESSO","language":[{"iso":"eng"}],"doi":"10.1088/1361-648x/aa8f79","date_updated":"2022-01-06T06:51:45Z"},{"language":[{"iso":"eng"}],"year":"2016","citation":{"mla":"Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B, vol. 94, no. 23, 2016, doi:10.1103/physrevb.94.235304.","bibtex":"@article{Liebhaber_Halbig_Bass_Geurts_Neufeld_Sanna_Schmidt_Speiser_Räthel_Chandola_et al._2016, title={Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations}, volume={94}, DOI={10.1103/physrevb.94.235304}, number={23}, journal={Physical Review B}, author={Liebhaber, M. and Halbig, B. and Bass, U. and Geurts, J. and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Speiser, E. and Räthel, J. and Chandola, S. and et al.}, year={2016} }","chicago":"Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B 94, no. 23 (2016). https://doi.org/10.1103/physrevb.94.235304.","apa":"Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S., … Esser, N. (2016). Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B, 94(23). https://doi.org/10.1103/physrevb.94.235304","ama":"Liebhaber M, Halbig B, Bass U, et al. Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B. 2016;94(23). doi:10.1103/physrevb.94.235304","ieee":"M. Liebhaber et al., “Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations,” Physical Review B, vol. 94, no. 23, 2016.","short":"M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016)."},"type":"journal_article","issue":"23","doi":"10.1103/physrevb.94.235304","intvolume":" 94","_id":"13458","date_updated":"2022-01-06T06:51:36Z","status":"public","date_created":"2019-09-30T08:22:04Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_status":"published","volume":94,"publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"first_name":"M.","full_name":"Liebhaber, M.","last_name":"Liebhaber"},{"full_name":"Halbig, B.","first_name":"B.","last_name":"Halbig"},{"full_name":"Bass, U.","first_name":"U.","last_name":"Bass"},{"last_name":"Geurts","first_name":"J.","full_name":"Geurts, J."},{"id":"23261","last_name":"Neufeld","full_name":"Neufeld, Sergej","first_name":"Sergej"},{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"E.","full_name":"Speiser, E.","last_name":"Speiser"},{"full_name":"Räthel, J.","first_name":"J.","last_name":"Räthel"},{"last_name":"Chandola","full_name":"Chandola, S.","first_name":"S."},{"last_name":"Esser","first_name":"N.","full_name":"Esser, N."}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"publication":"Physical Review B","user_id":"16199","title":"Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations"}]