EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.
","lang":"eng"}],"publication":"Physical Chemistry Chemical Physics","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"type":"journal_article","date_created":"2020-05-29T09:59:15Z","intvolume":" 22","date_updated":"2023-04-20T16:08:56Z","publication_status":"published","author":[{"first_name":"Marius","last_name":"Navickas","full_name":"Navickas, Marius"},{"last_name":"Giriūnas","first_name":"Laisvydas","full_name":"Giriūnas, Laisvydas"},{"full_name":"Kalendra, Vidmantas","first_name":"Vidmantas","last_name":"Kalendra"},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Mirosław","last_name":"Mączka","full_name":"Mączka, Mirosław"},{"full_name":"Pöppl, Andreas","last_name":"Pöppl","first_name":"Andreas"},{"last_name":"Banys","first_name":"Jūras","full_name":"Banys, Jūras"},{"first_name":"Mantas","last_name":"Šimėnas","full_name":"Šimėnas, Mantas"}],"publication_identifier":{"issn":["1463-9076","1463-9084"]},"year":"2020","title":"Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework","doi":"10.1039/d0cp01612h","language":[{"iso":"eng"}],"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"}],"citation":{"ama":"Navickas M, Giriūnas L, Kalendra V, et al. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics. 2020;22:8513-8521. doi:10.1039/d0cp01612h","bibtex":"@article{Navickas_Giriūnas_Kalendra_Biktagirov_Gerstmann_Schmidt_Mączka_Pöppl_Banys_Šimėnas_2020, title={Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}, volume={22}, DOI={10.1039/d0cp01612h}, journal={Physical Chemistry Chemical Physics}, author={Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}, year={2020}, pages={8513–8521} }","mla":"Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.","chicago":"Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics 22 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.","short":"M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.","apa":"Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., & Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h","ieee":"M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h."},"status":"public","volume":22,"user_id":"16199","_id":"17070","page":"8513-8521"},{"author":[{"full_name":"Biktagirov, Timur","first_name":"Timur","last_name":"Biktagirov","id":"65612"},{"id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe"}],"publication_identifier":{"issn":["2643-1564"]},"year":"2020","title":"Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids","intvolume":" 2","date_updated":"2023-04-20T16:09:49Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"023071","doi":"10.1103/physrevresearch.2.023071","issue":"2","publication":"Physical Review Research","date_created":"2022-02-03T15:19:32Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"type":"journal_article","keyword":["General Engineering"],"status":"public","_id":"29745","publisher":"American Physical Society (APS)","volume":2,"user_id":"16199","citation":{"chicago":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.023071.","short":"T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020).","apa":"Biktagirov, T., & Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071. https://doi.org/10.1103/physrevresearch.2.023071","ieee":"T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.","ama":"Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.023071","bibtex":"@article{Biktagirov_Gerstmann_2020, title={Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}, volume={2}, DOI={10.1103/physrevresearch.2.023071}, number={2023071}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Biktagirov, Timur and Gerstmann, Uwe}, year={2020} }","mla":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:10.1103/physrevresearch.2.023071."},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"language":[{"iso":"eng"}],"main_file_link":[{"url":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363","open_access":"1"}],"doi":"10.1002/jcc.26363","publication_identifier":{"issn":["0192-8651","1096-987X"]},"author":[{"full_name":"Badalov, Sabuhi","orcid":"0000-0002-8481-4161","last_name":"Badalov","first_name":"Sabuhi","id":"78800"},{"full_name":"Wilhelm, René","first_name":"René","last_name":"Wilhelm"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"}],"year":"2020","title":"Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory","article_type":"original","date_updated":"2023-04-21T09:47:30Z","publication_status":"published","date_created":"2020-09-09T09:16:17Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","publication":"Journal of Computational Chemistry","related_material":{"link":[{"relation":"supplementary_material","url":"https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf"}]},"abstract":[{"lang":"eng","text":"Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2."}],"_id":"19189","publisher":"Willey","page":"1921-1930","user_id":"16199","status":"public","oa":"1","citation":{"ama":"Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363","bibtex":"@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory}, DOI={10.1002/jcc.26363}, journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930} }","mla":"Badalov, Sabuhi, et al. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.","short":"S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.","chicago":"Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363.","apa":"Badalov, S., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363","ieee":"S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"intvolume":" 4","date_updated":"2023-04-21T11:31:05Z","author":[{"full_name":"Bocchini, Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","first_name":"Adriana","last_name":"Bocchini","id":"58349"},{"full_name":"Eigner, Christof","first_name":"Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","id":"13244"},{"first_name":"Christine","last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"}],"title":"Understanding gray track formation in KTP: Ti^3+ centers studied from first principles","year":"2020","status":"public","volume":4,"user_id":"171","doi":"10.1103/PhysRevMaterials.4.124402","publisher":"American Physical Society","_id":"20682","language":[{"iso":"eng"}],"page":"124402","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"}],"citation":{"apa":"Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402","ieee":"A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.","short":"A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.","chicago":"Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials 4 (2020): 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402.","mla":"Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.","ama":"Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402","bibtex":"@article{Bocchini_Eigner_Silberhorn_Schmidt_Gerstmann_2020, title={Understanding gray track formation in KTP: Ti^3+ centers studied from first principles}, volume={4}, DOI={10.1103/PhysRevMaterials.4.124402}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={124402} }"},"publication":"Phys. Rev. Materials","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"288"},{"_id":"35"},{"_id":"790"}],"type":"journal_article","date_created":"2020-12-08T08:05:30Z"},{"publication_status":"published","date_updated":"2025-12-05T14:01:30Z","intvolume":" 10","title":"A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide","year":"2020","author":[{"full_name":"Rosenthal, Marta","first_name":"Marta","last_name":"Rosenthal"},{"first_name":"Jörg","last_name":"Lindner","full_name":"Lindner, Jörg","id":"20797"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"last_name":"Meier","first_name":"Armin","full_name":"Meier, Armin"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"full_name":"Wilhelm, René","first_name":"René","last_name":"Wilhelm"}],"publication_identifier":{"issn":["2046-2069"]},"doi":"10.1039/d0ra08749a","language":[{"iso":"eng"}],"abstract":[{"text":"A hole transfer from an excited Ru unit towards graphene oxide significantly improved the photocatalytic activity of the complexes.
","lang":"eng"}],"issue":"70","publication":"RSC Advances","keyword":["General Chemical Engineering","General Chemistry"],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"286"},{"_id":"230"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"date_created":"2022-02-03T15:10:50Z","status":"public","user_id":"16199","volume":10,"page":"42930-42937","_id":"29744","publisher":"Royal Society of Chemistry (RSC)","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"bibtex":"@article{Rosenthal_Lindner_Gerstmann_Meier_Schmidt_Wilhelm_2020, title={A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide}, volume={10}, DOI={10.1039/d0ra08749a}, number={70}, journal={RSC Advances}, publisher={Royal Society of Chemistry (RSC)}, author={Rosenthal, Marta and Lindner, Jörg and Gerstmann, Uwe and Meier, Armin and Schmidt, Wolf Gero and Wilhelm, René}, year={2020}, pages={42930–42937} }","chicago":"Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances 10, no. 70 (2020): 42930–37. https://doi.org/10.1039/d0ra08749a.","ama":"Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances. 2020;10(70):42930-42937. doi:10.1039/d0ra08749a","short":"M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.","ieee":"M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.","mla":"Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:10.1039/d0ra08749a.","apa":"Rosenthal, M., Lindner, J., Gerstmann, U., Meier, A., Schmidt, W. G., & Wilhelm, R. (2020). A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances, 10(70), 42930–42937. https://doi.org/10.1039/d0ra08749a"}},{"date_created":"2020-05-29T09:54:43Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"type":"journal_article","citation":{"mla":"Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802.","bibtex":"@article{Braun_Neufeld_Gerstmann_Sanna_Plaickner_Speiser_Esser_Schmidt_2020, title={Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces}, volume={124}, DOI={10.1103/physrevlett.124.146802}, number={14}, journal={Physical Review Letters}, author={Braun, Christian and Neufeld, Sergej and Gerstmann, Uwe and Sanna, S. and Plaickner, J. and Speiser, E. and Esser, N. and Schmidt, Wolf Gero}, year={2020} }","ama":"Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802","ieee":"C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020, doi: 10.1103/physrevlett.124.146802.","apa":"Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E., Esser, N., & Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14). https://doi.org/10.1103/physrevlett.124.146802","short":"C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).","chicago":"Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters 124, no. 14 (2020). https://doi.org/10.1103/physrevlett.124.146802."},"issue":"14","publication":"Physical Review Letters","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"_id":"17068","language":[{"iso":"eng"}],"volume":124,"user_id":"16199","doi":"10.1103/physrevlett.124.146802","publication_identifier":{"issn":["0031-9007","1079-7114"]},"author":[{"last_name":"Braun","first_name":"Christian","full_name":"Braun, Christian"},{"id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann"},{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"last_name":"Plaickner","first_name":"J.","full_name":"Plaickner, J."},{"first_name":"E.","last_name":"Speiser","full_name":"Speiser, E."},{"last_name":"Esser","first_name":"N.","full_name":"Esser, N."},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"}],"title":"Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces","year":"2020","status":"public","intvolume":" 124","publication_status":"published","date_updated":"2025-12-05T13:59:21Z"},{"doi":"10.1103/PhysRevMaterials.3.054401","language":[{"iso":"eng"}],"article_number":"054401","article_type":"original","intvolume":" 3","publication_status":"published","date_updated":"2023-04-20T14:20:33Z","publication_identifier":{"eissn":["2475-9953"]},"author":[{"last_name":"Schmidt","first_name":"Falko","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","id":"35251"},{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno"},{"first_name":"Mirco","last_name":"Imlau","full_name":"Imlau, Mirco"},{"full_name":"Dobener, Florian","first_name":"Florian","last_name":"Dobener"},{"full_name":"Mengel, Nils","last_name":"Mengel","first_name":"Nils"},{"full_name":"Chatterjee, Sangam","last_name":"Chatterjee","first_name":"Sangam"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"title":"Quasiparticle and excitonic effects in the optical response of KNbO3","year":"2019","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"type":"journal_article","date_created":"2019-05-29T06:55:29Z","file":[{"file_id":"18465","content_type":"application/pdf","title":"Quasiparticle and excitonic effects in the optical response of KNbO3","file_name":"PhysRevMaterials.3.054401.pdf","access_level":"open_access","file_size":1949504,"relation":"main_file","date_updated":"2020-08-30T14:34:33Z","date_created":"2020-08-27T19:05:54Z","description":"© 2019 American Physical Society","creator":"schindlm"}],"abstract":[{"lang":"eng","text":"The cubic, tetragonal, and orthorhombic phase of potassium niobate (KNbO3) are studied based on density-functional theory. Starting from the relaxed atomic geometries, we analyze the influence of self-energy corrections on the electronic band structure within the GW approximation. We find that quasiparticle shifts widen the direct (indirect) band gap by 1.21 (1.44), 1.58 (1.55), and 1.67 (1.64) eV for the cubic, tetragonal, and orthorhombic phase, respectively. By solving the Bethe-Salpeter equation, we obtain the linear dielectric function with excitonic and local-field effects, which turn out to be essential for good agreement with experimental data. From our results, we extract an exciton binding energy of 0.6, 0.5, and 0.5 eV for the cubic, tetragonal, and orthorhombic phase, respectively. Furthermore, we investigate the nonlinear second-harmonic generation (SHG) both theoretically and experimentally. The frequency-dependent second-order polarization tensor of orthorhombic KNbO3 is measured for incoming photon energies between 1.2 and 1.6 eV. In addition, calculations within the independent-(quasi)particle approximation are performed for the tetragonal and orthorhombic phase. The novel experimental data are in excellent agreement with the quasiparticle calculations and resolve persistent discrepancies between earlier experimental measurements and ab initio results reported in the literature."}],"publication":"Physical Review Materials","issue":"5","volume":3,"user_id":"16199","ddc":["530"],"publisher":"American Physical Society","_id":"10014","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000467044000003"]},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","isi":"1","citation":{"ieee":"F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,” Physical Review Materials, vol. 3, no. 5, Art. no. 054401, 2019, doi: 10.1103/PhysRevMaterials.3.054401.","apa":"Schmidt, F., Riefer, A., Schmidt, W. G., Schindlmayr, A., Imlau, M., Dobener, F., Mengel, N., Chatterjee, S., & Sanna, S. (2019). Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials, 3(5), Article 054401. https://doi.org/10.1103/PhysRevMaterials.3.054401","short":"F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials 3 (2019).","chicago":"Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials 3, no. 5 (2019). https://doi.org/10.1103/PhysRevMaterials.3.054401.","mla":"Schmidt, Falko, et al. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials, vol. 3, no. 5, 054401, American Physical Society, 2019, doi:10.1103/PhysRevMaterials.3.054401.","bibtex":"@article{Schmidt_Riefer_Schmidt_Schindlmayr_Imlau_Dobener_Mengel_Chatterjee_Sanna_2019, title={Quasiparticle and excitonic effects in the optical response of KNbO3}, volume={3}, DOI={10.1103/PhysRevMaterials.3.054401}, number={5054401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Schmidt, Falko and Riefer, Arthur and Schmidt, Wolf Gero and Schindlmayr, Arno and Imlau, Mirco and Dobener, Florian and Mengel, Nils and Chatterjee, Sangam and Sanna, Simone}, year={2019} }","ama":"Schmidt F, Riefer A, Schmidt WG, et al. Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials. 2019;3(5). doi:10.1103/PhysRevMaterials.3.054401"},"file_date_updated":"2020-08-30T14:34:33Z"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","date_created":"2022-02-03T15:26:06Z","publication":"Physical Review B","issue":"15","doi":"10.1103/physrevb.99.155107","language":[{"iso":"eng"}],"article_number":"155107","intvolume":" 99","date_updated":"2023-04-20T14:22:46Z","publication_status":"published","author":[{"first_name":"C. W.","last_name":"Nicholson","full_name":"Nicholson, C. W."},{"last_name":"Puppin","first_name":"M.","full_name":"Puppin, M."},{"first_name":"A.","last_name":"Lücke","full_name":"Lücke, A."},{"id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","full_name":"Gerstmann, Uwe"},{"id":"52309","last_name":"Krenz","first_name":"Marvin","full_name":"Krenz, Marvin"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"first_name":"L.","last_name":"Rettig","full_name":"Rettig, L."},{"last_name":"Ernstorfer","first_name":"R.","full_name":"Ernstorfer, R."},{"full_name":"Wolf, M.","first_name":"M.","last_name":"Wolf"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"year":"2019","title":"Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"}],"citation":{"bibtex":"@article{Nicholson_Puppin_Lücke_Gerstmann_Krenz_Schmidt_Rettig_Ernstorfer_Wolf_2019, title={Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy}, volume={99}, DOI={10.1103/physrevb.99.155107}, number={15155107}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Nicholson, C. W. and Puppin, M. and Lücke, A. and Gerstmann, Uwe and Krenz, Marvin and Schmidt, Wolf Gero and Rettig, L. and Ernstorfer, R. and Wolf, M.}, year={2019} }","ama":"Nicholson CW, Puppin M, Lücke A, et al. Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy. Physical Review B. 2019;99(15). doi:10.1103/physrevb.99.155107","mla":"Nicholson, C. W., et al. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” Physical Review B, vol. 99, no. 15, 155107, American Physical Society (APS), 2019, doi:10.1103/physrevb.99.155107.","short":"C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).","chicago":"Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” Physical Review B 99, no. 15 (2019). https://doi.org/10.1103/physrevb.99.155107.","ieee":"C. W. Nicholson et al., “Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy,” Physical Review B, vol. 99, no. 15, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.","apa":"Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt, W. G., Rettig, L., Ernstorfer, R., & Wolf, M. (2019). Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy. Physical Review B, 99(15), Article 155107. https://doi.org/10.1103/physrevb.99.155107"},"volume":99,"user_id":"16199","_id":"29746","publisher":"American Physical Society (APS)","status":"public"},{"doi":"10.1021/acsomega.8b03271","user_id":"16199","funded_apc":"1","_id":"10015","language":[{"iso":"eng"}],"page":"3850-3859","date_updated":"2023-04-20T14:21:28Z","publication_status":"published","author":[{"full_name":"Dues, Christof","last_name":"Dues","first_name":"Christof"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"}],"publication_identifier":{"issn":["2470-1343","2470-1343"]},"status":"public","title":"Water Splitting Reaction at Polar Lithium Niobate Surfaces","year":"2019","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}],"type":"journal_article","date_created":"2019-05-29T07:15:06Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ieee":"C. Dues, W. G. Schmidt, and S. Sanna, “Water Splitting Reaction at Polar Lithium Niobate Surfaces,” ACS Omega, pp. 3850–3859, 2019, doi: 10.1021/acsomega.8b03271.","apa":"Dues, C., Schmidt, W. G., & Sanna, S. (2019). Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega, 3850–3859. https://doi.org/10.1021/acsomega.8b03271","chicago":"Dues, Christof, Wolf Gero Schmidt, and Simone Sanna. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.” ACS Omega, 2019, 3850–59. https://doi.org/10.1021/acsomega.8b03271.","short":"C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.","mla":"Dues, Christof, et al. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.” ACS Omega, 2019, pp. 3850–59, doi:10.1021/acsomega.8b03271.","bibtex":"@article{Dues_Schmidt_Sanna_2019, title={Water Splitting Reaction at Polar Lithium Niobate Surfaces}, DOI={10.1021/acsomega.8b03271}, journal={ACS Omega}, author={Dues, Christof and Schmidt, Wolf Gero and Sanna, Simone}, year={2019}, pages={3850–3859} }","ama":"Dues C, Schmidt WG, Sanna S. Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega. Published online 2019:3850-3859. doi:10.1021/acsomega.8b03271"},"publication":"ACS Omega"},{"department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"type":"journal_article","date_created":"2019-09-19T14:34:16Z","file":[{"date_updated":"2020-08-30T14:29:27Z","relation":"main_file","file_size":1481174,"access_level":"open_access","file_name":"Neufeld_2019_J._Phys._Mater._2_045003.pdf","title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","content_type":"application/pdf","file_id":"18535","creator":"schindlm","description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","date_created":"2020-08-28T09:07:18Z"}],"abstract":[{"text":"The KTiOPO4 (KTP) band structure and dielectric function are calculated on various levels of theory starting from density-functional calculations. Within the independent-particle approximation an electronic transport gap of 2.97 eV is obtained that widens to about 5.23 eV when quasiparticle effects are included using the GW approximation. The optical response is shown to be strongly anisotropic due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii) their anisotropic distribution along the [001] and [100] directions. In addition, excitonic effects are very important: The solution of the Bethe–Salpeter equation indicates exciton binding energies of the order of 1.5 eV. Calculations that include both quasiparticle and excitonic effects are in good agreement with the measured reflectivity.","lang":"eng"}],"publication":"Journal of Physics: Materials","doi":"10.1088/2515-7639/ab29ba","language":[{"iso":"eng"}],"intvolume":" 2","article_type":"original","date_updated":"2023-04-21T11:36:12Z","publication_status":"published","publication_identifier":{"eissn":["2515-7639"]},"author":[{"full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej","id":"23261"},{"id":"58349","full_name":"Bocchini, Adriana","last_name":"Bocchini","first_name":"Adriana","orcid":"https://orcid.org/0000-0002-2134-3075"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"},{"last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","year":"2019","oa":"1","external_id":{"isi":["000560410300003"]},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","citation":{"mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing, 2019, p. 045003, doi:10.1088/2515-7639/ab29ba.","bibtex":"@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2}, DOI={10.1088/2515-7639/ab29ba}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2019}, pages={045003} }","ama":"Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba","ieee":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.","apa":"Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials, 2, 045003. https://doi.org/10.1088/2515-7639/ab29ba","chicago":"Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.","short":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003."},"isi":"1","file_date_updated":"2020-08-30T14:29:27Z","volume":2,"ddc":["530"],"user_id":"171","_id":"13365","publisher":"IOP Publishing","page":"045003","has_accepted_license":"1","status":"public"},{"intvolume":" 31","publication_status":"published","date_updated":"2023-04-21T11:37:48Z","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"last_name":"Bocchini","first_name":"Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349"},{"id":"23261","full_name":"Neufeld, Sergej","first_name":"Sergej","last_name":"Neufeld"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"}],"year":"2019","title":"Oxygen and potassium vacancies in KTP calculated from first principles","doi":"10.1088/1361-648x/ab295c","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1"}],"publication":"Journal of Physics: Condensed Matter","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"type":"journal_article","date_created":"2019-09-20T12:22:27Z","status":"public","volume":31,"user_id":"171","_id":"13429","page":"385401","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"}],"citation":{"ama":"Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c","bibtex":"@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium vacancies in KTP calculated from first principles}, volume={31}, DOI={10.1088/1361-648x/ab295c}, journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401} }","mla":"Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter, vol. 31, 2019, p. 385401, doi:10.1088/1361-648x/ab295c.","short":"A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.","chicago":"Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.","apa":"Bocchini, A., Neufeld, S., Gerstmann, U., & Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter, 31, 385401. https://doi.org/10.1088/1361-648x/ab295c","ieee":"A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c."},"oa":"1"},{"language":[{"iso":"eng"}],"article_number":"2890","doi":"10.1038/s41467-018-05229-x","publication_identifier":{"issn":["2041-1723"]},"author":[{"id":"466","orcid":"0000-0003-3179-9997","last_name":"Schmidt","first_name":"Claudia","full_name":"Schmidt, Claudia"},{"last_name":"Bühler","first_name":"J.","full_name":"Bühler, J."},{"last_name":"Heinrich","first_name":"A.-C.","full_name":"Heinrich, A.-C."},{"last_name":"Allerbeck","first_name":"J.","full_name":"Allerbeck, J."},{"first_name":"R.","last_name":"Podzimski","full_name":"Podzimski, R."},{"id":"38175","full_name":"Berghoff, Daniel","last_name":"Berghoff","first_name":"Daniel"},{"first_name":"Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072","full_name":"Meier, Torsten","id":"344"},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Reichl, C.","first_name":"C.","last_name":"Reichl"},{"first_name":"W.","last_name":"Wegscheider","full_name":"Wegscheider, W."},{"full_name":"Brida, D.","first_name":"D.","last_name":"Brida"},{"full_name":"Leitenstorfer, A.","first_name":"A.","last_name":"Leitenstorfer"}],"title":"Signatures of transient Wannier-Stark localization in bulk gallium arsenide","year":"2018","intvolume":" 9","publication_status":"published","date_updated":"2023-04-21T11:34:48Z","date_created":"2019-05-29T07:33:32Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"293"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"type":"journal_article","publication":"Nature Communications","_id":"10018","funded_apc":"1","volume":9,"user_id":"16199","status":"public","citation":{"apa":"Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff, D., Meier, T., Schmidt, W. G., Reichl, C., Wegscheider, W., Brida, D., & Leitenstorfer, A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications, 9, Article 2890. https://doi.org/10.1038/s41467-018-05229-x","ieee":"C. Schmidt et al., “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,” Nature Communications, vol. 9, Art. no. 2890, 2018, doi: 10.1038/s41467-018-05229-x.","short":"C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications 9 (2018).","chicago":"Schmidt, Claudia, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, Daniel Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” Nature Communications 9 (2018). https://doi.org/10.1038/s41467-018-05229-x.","mla":"Schmidt, Claudia, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” Nature Communications, vol. 9, 2890, 2018, doi:10.1038/s41467-018-05229-x.","ama":"Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications. 2018;9. doi:10.1038/s41467-018-05229-x","bibtex":"@article{Schmidt_Bühler_Heinrich_Allerbeck_Podzimski_Berghoff_Meier_Schmidt_Reichl_Wegscheider_et al._2018, title={Signatures of transient Wannier-Stark localization in bulk gallium arsenide}, volume={9}, DOI={10.1038/s41467-018-05229-x}, number={2890}, journal={Nature Communications}, author={Schmidt, Claudia and Bühler, J. and Heinrich, A.-C. and Allerbeck, J. and Podzimski, R. and Berghoff, Daniel and Meier, Torsten and Schmidt, Wolf Gero and Reichl, C. and Wegscheider, W. and et al.}, year={2018} }"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"59","name":"TRR 142 - Subproject A2"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"publication":"Journal of Computational Chemistry","citation":{"mla":"Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641.","ama":"Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641","bibtex":"@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}, DOI={10.1002/jcc.25641}, journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }","apa":"Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., & Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716. https://doi.org/10.1002/jcc.25641","ieee":"P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.","chicago":"Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641.","short":"P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. 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