[{"user_id":"85414","doi":"10.7712/100016.1945.10899","publisher":"Institute of Structural Analysis and Antiseismic Research School of Civil Engineering National Technical University of Athens (NTUA) Greece","_id":"62781","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-03T13:08:15Z","author":[{"id":"106876","last_name":"Ostwald","orcid":"0000-0003-2147-8444","first_name":"Richard","full_name":"Ostwald, Richard"},{"first_name":"Thorsten","last_name":"Bartel","full_name":"Bartel, Thorsten"},{"full_name":"Menzel, Andreas","last_name":"Menzel","first_name":"Andreas"}],"status":"public","year":"2017","title":"A THERMODYNAMICALLY CONSISTENT FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION","department":[{"_id":"952"},{"_id":"321"}],"type":"conference","date_created":"2025-12-03T13:07:09Z","quality_controlled":"1","citation":{"ama":"Ostwald R, Bartel T, Menzel A. A THERMODYNAMICALLY CONSISTENT FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION. In: <i>Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016)</i>. Institute of Structural Analysis and Antiseismic Research School of Civil Engineering National Technical University of Athens (NTUA) Greece; 2017. doi:<a href=\"https://doi.org/10.7712/100016.1945.10899\">10.7712/100016.1945.10899</a>","bibtex":"@inproceedings{Ostwald_Bartel_Menzel_2017, title={A THERMODYNAMICALLY CONSISTENT FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION}, DOI={<a href=\"https://doi.org/10.7712/100016.1945.10899\">10.7712/100016.1945.10899</a>}, booktitle={Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016)}, publisher={Institute of Structural Analysis and Antiseismic Research School of Civil Engineering National Technical University of Athens (NTUA) Greece}, author={Ostwald, Richard and Bartel, Thorsten and Menzel, Andreas}, year={2017} }","mla":"Ostwald, Richard, et al. “A THERMODYNAMICALLY CONSISTENT FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION.” <i>Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016)</i>, Institute of Structural Analysis and Antiseismic Research School of Civil Engineering National Technical University of Athens (NTUA) Greece, 2017, doi:<a href=\"https://doi.org/10.7712/100016.1945.10899\">10.7712/100016.1945.10899</a>.","short":"R. Ostwald, T. Bartel, A. Menzel, in: Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016), Institute of Structural Analysis and Antiseismic Research School of Civil Engineering National Technical University of Athens (NTUA) Greece, 2017.","chicago":"Ostwald, Richard, Thorsten Bartel, and Andreas Menzel. “A THERMODYNAMICALLY CONSISTENT FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION.” In <i>Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016)</i>. Institute of Structural Analysis and Antiseismic Research School of Civil Engineering National Technical University of Athens (NTUA) Greece, 2017. <a href=\"https://doi.org/10.7712/100016.1945.10899\">https://doi.org/10.7712/100016.1945.10899</a>.","apa":"Ostwald, R., Bartel, T., &#38; Menzel, A. (2017). A THERMODYNAMICALLY CONSISTENT FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION. <i>Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016)</i>. <a href=\"https://doi.org/10.7712/100016.1945.10899\">https://doi.org/10.7712/100016.1945.10899</a>","ieee":"R. Ostwald, T. Bartel, and A. Menzel, “A THERMODYNAMICALLY CONSISTENT FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION,” 2017, doi: <a href=\"https://doi.org/10.7712/100016.1945.10899\">10.7712/100016.1945.10899</a>."},"publication":"Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016)"},{"publication":"Journal of Materials Chemistry A","issue":"35","abstract":[{"text":"The thermolysis of electrodeposited metal–organic framework (MOF) films represents a novel approach to build supercapacitor electrodes of already electrically contacted MOF-derived high-performance metal oxide/carbon materials which are also highly interesting for other applications. MOFs are widely utilised as precursors to synthesise functional materials by thermal decomposition (pyrolysis, carbonisation). Using electrochemically coated MOF precursor films instead of powder greatly simplifies the processing of such materials and potentially enhances the resulting active materials' performance. In the case of electrochemical energy storage electrodes, the coated substrate later functions as current collector which is well-attached to the active material without the need for any additives. This close connection decreases electron transfer resistances and saves multiple steps of powder formulation and coating. Films of a metal–organic framework based on 1,3,5-benzene-tricarboxylate (BTC) and cobalt(II) cations were electrochemically coated on cobalt foils which act as the Co2+ cation source. Manganese films were electrodeposited and subsequently partly redissolved in a linker-containing electrolyte to achieve Mn/Mn–BTC bilayered films on stainless steel. This procedure extends the method for any kind of current collector material. The films were thermolysed to gain nanostructured metal oxide spinel (Me3O4)/carbon hybrid electrodes. Investigations of the electrochemical properties in regard to supercapacitor applications show that Co3O4/C films exhibit pseudocapacitance and that Mn3O4/C films are suitable for redox electrodes with high-rate capability operating in a wide potential range in aqueous electrolytes. Co–BTC powder was also thermally treated yielding cobalt particles embedded in a graphitic carbon matrix. The pseudocapacitive properties of conventionally coated films of this powder material are limited.","lang":"eng"}],"extern":"1","date_created":"2025-12-03T15:43:52Z","keyword":["electrodeposition","metal-organic framework","MOF","supercapacitors"],"type":"journal_article","department":[{"_id":"985"}],"year":"2017","title":"Electrodeposited films to MOF-derived electrochemical energy storage electrodes: a concept of simplified additive-free electrode processing for self-standing, ready-to-use materials","publication_identifier":{"issn":["2050-7488","2050-7496"]},"author":[{"id":"116779","full_name":"Linnemann, Julia","last_name":"Linnemann","first_name":"Julia","orcid":"0000-0001-6883-5424"},{"first_name":"Laura","last_name":"Taudien","full_name":"Taudien, Laura"},{"full_name":"Klose, Markus","last_name":"Klose","first_name":"Markus"},{"first_name":"Lars","last_name":"Giebeler","full_name":"Giebeler, Lars"}],"date_updated":"2025-12-03T16:34:29Z","publication_status":"published","intvolume":"         5","article_type":"original","main_file_link":[{"open_access":"1"}],"language":[{"iso":"eng"}],"doi":"10.1039/c7ta01874f","citation":{"mla":"Linnemann, Julia, et al. “Electrodeposited Films to MOF-Derived Electrochemical Energy Storage Electrodes: A Concept of Simplified Additive-Free Electrode Processing for Self-Standing, Ready-to-Use Materials.” <i>Journal of Materials Chemistry A</i>, vol. 5, no. 35, Royal Society of Chemistry (RSC), 2017, pp. 18420–28, doi:<a href=\"https://doi.org/10.1039/c7ta01874f\">10.1039/c7ta01874f</a>.","bibtex":"@article{Linnemann_Taudien_Klose_Giebeler_2017, title={Electrodeposited films to MOF-derived electrochemical energy storage electrodes: a concept of simplified additive-free electrode processing for self-standing, ready-to-use materials}, volume={5}, DOI={<a href=\"https://doi.org/10.1039/c7ta01874f\">10.1039/c7ta01874f</a>}, number={35}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Linnemann, Julia and Taudien, Laura and Klose, Markus and Giebeler, Lars}, year={2017}, pages={18420–18428} }","ama":"Linnemann J, Taudien L, Klose M, Giebeler L. Electrodeposited films to MOF-derived electrochemical energy storage electrodes: a concept of simplified additive-free electrode processing for self-standing, ready-to-use materials. <i>Journal of Materials Chemistry A</i>. 2017;5(35):18420-18428. doi:<a href=\"https://doi.org/10.1039/c7ta01874f\">10.1039/c7ta01874f</a>","ieee":"J. Linnemann, L. Taudien, M. Klose, and L. Giebeler, “Electrodeposited films to MOF-derived electrochemical energy storage electrodes: a concept of simplified additive-free electrode processing for self-standing, ready-to-use materials,” <i>Journal of Materials Chemistry A</i>, vol. 5, no. 35, pp. 18420–18428, 2017, doi: <a href=\"https://doi.org/10.1039/c7ta01874f\">10.1039/c7ta01874f</a>.","apa":"Linnemann, J., Taudien, L., Klose, M., &#38; Giebeler, L. (2017). Electrodeposited films to MOF-derived electrochemical energy storage electrodes: a concept of simplified additive-free electrode processing for self-standing, ready-to-use materials. <i>Journal of Materials Chemistry A</i>, <i>5</i>(35), 18420–18428. <a href=\"https://doi.org/10.1039/c7ta01874f\">https://doi.org/10.1039/c7ta01874f</a>","short":"J. Linnemann, L. Taudien, M. Klose, L. Giebeler, Journal of Materials Chemistry A 5 (2017) 18420–18428.","chicago":"Linnemann, Julia, Laura Taudien, Markus Klose, and Lars Giebeler. “Electrodeposited Films to MOF-Derived Electrochemical Energy Storage Electrodes: A Concept of Simplified Additive-Free Electrode Processing for Self-Standing, Ready-to-Use Materials.” <i>Journal of Materials Chemistry A</i> 5, no. 35 (2017): 18420–28. <a href=\"https://doi.org/10.1039/c7ta01874f\">https://doi.org/10.1039/c7ta01874f</a>."},"quality_controlled":"1","oa":"1","status":"public","page":"18420-18428","_id":"62807","publisher":"Royal Society of Chemistry (RSC)","user_id":"116779","volume":5},{"citation":{"bibtex":"@article{Klose_Reinhold_Logsch_Wolke_Linnemann_Stoeck_Oswald_Uhlemann_Balach_Markowski_et al._2017, title={Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte}, volume={5}, DOI={<a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">10.1021/acssuschemeng.7b00058</a>}, number={5}, journal={ACS Sustainable Chemistry &#38; Engineering}, publisher={American Chemical Society (ACS)}, author={Klose, Markus and Reinhold, Romy and Logsch, Florian and Wolke, Florian and Linnemann, Julia and Stoeck, Ulrich and Oswald, Steffen and Uhlemann, Martin and Balach, Juan and Markowski, Jens and et al.}, year={2017}, pages={4094–4102} }","ama":"Klose M, Reinhold R, Logsch F, et al. Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte. <i>ACS Sustainable Chemistry &#38; Engineering</i>. 2017;5(5):4094-4102. doi:<a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">10.1021/acssuschemeng.7b00058</a>","mla":"Klose, Markus, et al. “Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte.” <i>ACS Sustainable Chemistry &#38; Engineering</i>, vol. 5, no. 5, American Chemical Society (ACS), 2017, pp. 4094–102, doi:<a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">10.1021/acssuschemeng.7b00058</a>.","short":"M. Klose, R. Reinhold, F. Logsch, F. Wolke, J. Linnemann, U. Stoeck, S. Oswald, M. Uhlemann, J. Balach, J. Markowski, P. Ay, L. Giebeler, ACS Sustainable Chemistry &#38; Engineering 5 (2017) 4094–4102.","chicago":"Klose, Markus, Romy Reinhold, Florian Logsch, Florian Wolke, Julia Linnemann, Ulrich Stoeck, Steffen Oswald, et al. “Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte.” <i>ACS Sustainable Chemistry &#38; Engineering</i> 5, no. 5 (2017): 4094–4102. <a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">https://doi.org/10.1021/acssuschemeng.7b00058</a>.","ieee":"M. Klose <i>et al.</i>, “Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte,” <i>ACS Sustainable Chemistry &#38; Engineering</i>, vol. 5, no. 5, pp. 4094–4102, 2017, doi: <a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">10.1021/acssuschemeng.7b00058</a>.","apa":"Klose, M., Reinhold, R., Logsch, F., Wolke, F., Linnemann, J., Stoeck, U., Oswald, S., Uhlemann, M., Balach, J., Markowski, J., Ay, P., &#38; Giebeler, L. (2017). Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte. <i>ACS Sustainable Chemistry &#38; Engineering</i>, <i>5</i>(5), 4094–4102. <a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">https://doi.org/10.1021/acssuschemeng.7b00058</a>"},"quality_controlled":"1","publisher":"American Chemical Society (ACS)","_id":"62804","page":"4094-4102","volume":5,"user_id":"116779","status":"public","date_created":"2025-12-03T15:33:13Z","department":[{"_id":"985"}],"type":"journal_article","keyword":["supercapacitor","carbon","pyrolysis","lignin"],"issue":"5","publication":"ACS Sustainable Chemistry & Engineering","abstract":[{"text":"We report on the facile synthesis of porous carbons based on a biopolymer lignin employing a two-step process which includes the activation by KOH in various amounts under an inert gas atmosphere. The resulting carbons are characterized with regard to their structural properties and their electrochemical performance as an active material in double-layer capacitors using for the first time an ionic liquid (EMIBF4) as the electrolyte for this type of carbon material to enhance storage ability. A capacitance of more than 200 F g–1 at 10 A g–1 is achieved for a carbon with a specific surface area of more than 1800 m2 g–1. One of the most crucial factors determining the electrochemical response of the active materials was found to be the strong surface functionalization by oxygen-containing groups. Furthermore, the sulfur content of the carbon precursor lignin does not result in a significant amount of sulfur-containing surface functionalities which might interact with the electrolyte.","lang":"eng"}],"extern":"1","language":[{"iso":"eng"}],"doi":"10.1021/acssuschemeng.7b00058","author":[{"first_name":"Markus","last_name":"Klose","full_name":"Klose, Markus"},{"full_name":"Reinhold, Romy","last_name":"Reinhold","first_name":"Romy"},{"first_name":"Florian","last_name":"Logsch","full_name":"Logsch, Florian"},{"full_name":"Wolke, Florian","first_name":"Florian","last_name":"Wolke"},{"full_name":"Linnemann, Julia","last_name":"Linnemann","first_name":"Julia","orcid":"0000-0001-6883-5424","id":"116779"},{"first_name":"Ulrich","last_name":"Stoeck","full_name":"Stoeck, Ulrich"},{"first_name":"Steffen","last_name":"Oswald","full_name":"Oswald, Steffen"},{"full_name":"Uhlemann, Martin","last_name":"Uhlemann","first_name":"Martin"},{"full_name":"Balach, Juan","last_name":"Balach","first_name":"Juan"},{"first_name":"Jens","last_name":"Markowski","full_name":"Markowski, Jens"},{"full_name":"Ay, Peter","first_name":"Peter","last_name":"Ay"},{"full_name":"Giebeler, Lars","last_name":"Giebeler","first_name":"Lars"}],"publication_identifier":{"issn":["2168-0485","2168-0485"]},"title":"Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte","year":"2017","intvolume":"         5","article_type":"original","date_updated":"2025-12-03T16:36:06Z","publication_status":"published"},{"author":[{"full_name":"Dettweiler, Yvone","last_name":"Dettweiler","first_name":"Yvone"}],"status":"public","year":"2017","title":"Enhancing students' knowledge by meta-conceptual instruction","date_updated":"2025-12-03T21:31:05Z","publisher":"Universität Paderborn","_id":"62822","language":[{"iso":"eng"}],"main_file_link":[{"url":"https://digital.ub.uni-paderborn.de/hs/content/titleinfo/2319390","open_access":"1"}],"user_id":"54823","citation":{"ama":"Dettweiler Y. <i>Enhancing Students’ Knowledge by Meta-Conceptual Instruction</i>. Universität Paderborn; 2017.","bibtex":"@book{Dettweiler_2017, place={Paderborn}, title={Enhancing students’ knowledge by meta-conceptual instruction}, publisher={Universität Paderborn}, author={Dettweiler, Yvone}, year={2017} }","mla":"Dettweiler, Yvone. <i>Enhancing Students’ Knowledge by Meta-Conceptual Instruction</i>. Universität Paderborn, 2017.","short":"Y. Dettweiler, Enhancing Students’ Knowledge by Meta-Conceptual Instruction, Universität Paderborn, Paderborn, 2017.","chicago":"Dettweiler, Yvone. <i>Enhancing Students’ Knowledge by Meta-Conceptual Instruction</i>. Paderborn: Universität Paderborn, 2017.","apa":"Dettweiler, Y. (2017). <i>Enhancing students’ knowledge by meta-conceptual instruction</i>. Universität Paderborn.","ieee":"Y. Dettweiler, <i>Enhancing students’ knowledge by meta-conceptual instruction</i>. Paderborn: Universität Paderborn, 2017."},"supervisor":[{"orcid":"0000-0001-5645-5870","first_name":"Sabine","last_name":"Fechner","full_name":"Fechner, Sabine","id":"54823"}],"date_created":"2025-12-03T21:29:36Z","place":"Paderborn","department":[{"_id":"386"}],"oa":"1","type":"dissertation"},{"abstract":[{"text":"<jats:p>Two N,N'-bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamine proligands, H2L1 (R = OCH3) and H2L2 (R = OC2H5), and five heterodinuclear ZnII/LnIII complexes, [Zn(L)(µ-CH3COO)Ln(NO3)2], containing [L1]2– and Gd3+, Tb3+, Er3+, or Yb3+ and [L2]2– and Yb3+ have been synthesised and structurally characterised. The complexes are isostructural and crystallise in the P21/n monoclinic space group. Zinc(ii) is coordinated by the inner N2O2 donor set of the ligand and an oxygen of the bridging acetate anion; the lanthanide(iii) ions possess an O9 coordination environment involving the interaction with the ligand’s outer O4 donor set, two bidentate nitrate ions, and the bridging acetate.</jats:p>","lang":"eng"}],"extern":"1","publication":"Australian Journal of Chemistry","issue":"5","type":"journal_article","department":[{"_id":"985"}],"date_created":"2025-12-04T12:12:54Z","date_updated":"2025-12-04T12:19:28Z","publication_status":"published","intvolume":"        70","year":"2017","title":"New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N'-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*","author":[{"first_name":"Norman","last_name":"Kelly","full_name":"Kelly, Norman"},{"id":"117735","first_name":"Kathleen","last_name":"Schnaars","full_name":"Schnaars, Kathleen"},{"full_name":"Gloe, Kerstin","first_name":"Kerstin","last_name":"Gloe"},{"first_name":"Thomas","last_name":"Doert","full_name":"Doert, Thomas"},{"full_name":"Weigand, Jan J.","first_name":"Jan J.","last_name":"Weigand"},{"first_name":"Karsten","last_name":"Gloe","full_name":"Gloe, Karsten"}],"publication_identifier":{"issn":["0004-9425","1445-0038"]},"doi":"10.1071/ch16716","language":[{"iso":"eng"}],"quality_controlled":"1","citation":{"apa":"Kelly, N., Schnaars, K., Gloe, K., Doert, T., Weigand, J. J., &#38; Gloe, K. (2017). New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*. <i>Australian Journal of Chemistry</i>, <i>70</i>(5), 601–607. <a href=\"https://doi.org/10.1071/ch16716\">https://doi.org/10.1071/ch16716</a>","mla":"Kelly, Norman, et al. “New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-Alkoxy-2-Hydroxybenzyl)Cyclohexane-1,2-Diamines: Synthesis and Structure*.” <i>Australian Journal of Chemistry</i>, vol. 70, no. 5, CSIRO Publishing, 2017, pp. 601–07, doi:<a href=\"https://doi.org/10.1071/ch16716\">10.1071/ch16716</a>.","ieee":"N. Kelly, K. Schnaars, K. Gloe, T. Doert, J. J. Weigand, and K. Gloe, “New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*,” <i>Australian Journal of Chemistry</i>, vol. 70, no. 5, pp. 601–607, 2017, doi: <a href=\"https://doi.org/10.1071/ch16716\">10.1071/ch16716</a>.","ama":"Kelly N, Schnaars K, Gloe K, Doert T, Weigand JJ, Gloe K. New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*. <i>Australian Journal of Chemistry</i>. 2017;70(5):601-607. doi:<a href=\"https://doi.org/10.1071/ch16716\">10.1071/ch16716</a>","short":"N. Kelly, K. Schnaars, K. Gloe, T. Doert, J.J. Weigand, K. Gloe, Australian Journal of Chemistry 70 (2017) 601–607.","chicago":"Kelly, Norman, Kathleen Schnaars, Kerstin Gloe, Thomas Doert, Jan J. Weigand, and Karsten Gloe. “New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-Alkoxy-2-Hydroxybenzyl)Cyclohexane-1,2-Diamines: Synthesis and Structure*.” <i>Australian Journal of Chemistry</i> 70, no. 5 (2017): 601–7. <a href=\"https://doi.org/10.1071/ch16716\">https://doi.org/10.1071/ch16716</a>.","bibtex":"@article{Kelly_Schnaars_Gloe_Doert_Weigand_Gloe_2017, title={New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*}, volume={70}, DOI={<a href=\"https://doi.org/10.1071/ch16716\">10.1071/ch16716</a>}, number={5}, journal={Australian Journal of Chemistry}, publisher={CSIRO Publishing}, author={Kelly, Norman and Schnaars, Kathleen and Gloe, Kerstin and Doert, Thomas and Weigand, Jan J. and Gloe, Karsten}, year={2017}, pages={601–607} }"},"status":"public","user_id":"117735","volume":70,"page":"601-607","publisher":"CSIRO Publishing","_id":"62855"},{"oa":"1","external_id":{"isi":["000394873300001"]},"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"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","citation":{"bibtex":"@article{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={<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>}, 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. <i>Advances in Materials Science and Engineering</i>. 2017;2017. doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>","mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i>, vol. 2017, 3981317, Hindawi, 2017, doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).","chicago":"Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i> 2017 (2017). <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>.","ieee":"F. Schmidt <i>et al.</i>, “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” <i>Advances in Materials Science and Engineering</i>, vol. 2017, Art. no. 3981317, 2017, doi: <a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>, <i>2017</i>, Article 3981317. <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>"},"isi":"1","file_date_updated":"2020-08-30T14:37:31Z","volume":2017,"user_id":"16199","ddc":["530"],"_id":"10023","publisher":"Hindawi","has_accepted_license":"1","status":"public","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-05-29T07:48:32Z","file":[{"date_created":"2020-08-28T09:27:19Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","creator":"schindlm","content_type":"application/pdf","file_id":"18538","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","access_level":"open_access","file_size":985948,"file_name":"3981317.pdf","date_updated":"2020-08-30T14:37:31Z","relation":"main_file"}],"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."}],"publication":"Advances in Materials Science and Engineering","doi":"10.1155/2017/3981317","language":[{"iso":"eng"}],"article_number":"3981317","article_type":"original","intvolume":"      2017","publication_status":"published","date_updated":"2025-12-05T09:58:11Z","publication_identifier":{"issn":["1687-8434"],"eissn":["1687-8442"]},"author":[{"id":"35251","first_name":"Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko"},{"first_name":"Marc","last_name":"Landmann","full_name":"Landmann, Marc"},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"first_name":"Nicola","last_name":"Argiolas","full_name":"Argiolas, Nicola"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"}],"title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","year":"2017"},{"status":"public","_id":"13353","user_id":"16199","volume":25,"citation":{"ieee":"P. Lewandowski <i>et al.</i>, “Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid,” <i>Optics Express</i>, vol. 25, no. 25, Art. no. 31056, 2017, doi: <a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>.","apa":"Lewandowski, P., Luk, S. M. H., Chan, C. K. P., Leung, P. T., Kwong, N. H., Binder, R., &#38; Schumacher, S. (2017). Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>, <i>25</i>(25), Article 31056. <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>","chicago":"Lewandowski, Przemyslaw, Samuel M. H. Luk, Chris K. P. Chan, P. T. Leung, N. H. Kwong, Rolf Binder, and Stefan Schumacher. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i> 25, no. 25 (2017). <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>.","short":"P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).","mla":"Lewandowski, Przemyslaw, et al. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i>, vol. 25, no. 25, 31056, 2017, doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>.","bibtex":"@article{Lewandowski_Luk_Chan_Leung_Kwong_Binder_Schumacher_2017, title={Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid}, volume={25}, DOI={<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>}, number={2531056}, journal={Optics Express}, author={Lewandowski, Przemyslaw and Luk, Samuel M. H. and Chan, Chris K. P. and Leung, P. T. and Kwong, N. H. and Binder, Rolf and Schumacher, Stefan}, year={2017} }","ama":"Lewandowski P, Luk SMH, Chan CKP, et al. Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>. 2017;25(25). doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid","year":"2017","publication_identifier":{"issn":["1094-4087"]},"author":[{"full_name":"Lewandowski, Przemyslaw","last_name":"Lewandowski","first_name":"Przemyslaw"},{"full_name":"Luk, Samuel M. H.","first_name":"Samuel M. H.","last_name":"Luk"},{"last_name":"Chan","first_name":"Chris K. P.","full_name":"Chan, Chris K. P."},{"last_name":"Leung","first_name":"P. T.","full_name":"Leung, P. T."},{"first_name":"N. H.","last_name":"Kwong","full_name":"Kwong, N. H."},{"full_name":"Binder, Rolf","last_name":"Binder","first_name":"Rolf"},{"id":"27271","orcid":"0000-0003-4042-4951","first_name":"Stefan","last_name":"Schumacher","full_name":"Schumacher, Stefan"}],"date_updated":"2025-12-05T10:03:13Z","publication_status":"published","intvolume":"        25","article_number":"31056","language":[{"iso":"eng"}],"doi":"10.1364/oe.25.031056","publication":"Optics Express","issue":"25","date_created":"2019-09-19T13:58:49Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"date_created":"2019-09-19T13:59:49Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","citation":{"mla":"Luk, S. M. H., et al. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” <i>Physical Review Letters</i>, vol. 119, no. 11, 2017, doi:<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>.","ama":"Luk SMH, Kwong NH, Lewandowski P, Schumacher S, Binder R. Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. <i>Physical Review Letters</i>. 2017;119(11). doi:<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>","bibtex":"@article{Luk_Kwong_Lewandowski_Schumacher_Binder_2017, title={Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid}, volume={119}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>}, number={11}, journal={Physical Review Letters}, author={Luk, S. M. H. and Kwong, N. H. and Lewandowski, P. and Schumacher, Stefan and Binder, R.}, year={2017} }","apa":"Luk, S. M. H., Kwong, N. H., Lewandowski, P., Schumacher, S., &#38; Binder, R. (2017). Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. <i>Physical Review Letters</i>, <i>119</i>(11). <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">https://doi.org/10.1103/physrevlett.119.113903</a>","ieee":"S. M. H. Luk, N. H. Kwong, P. Lewandowski, S. Schumacher, and R. Binder, “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid,” <i>Physical Review Letters</i>, vol. 119, no. 11, 2017, doi: <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>.","chicago":"Luk, S. M. H., N. H. Kwong, P. Lewandowski, Stefan Schumacher, and R. Binder. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” <i>Physical Review Letters</i> 119, no. 11 (2017). <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">https://doi.org/10.1103/physrevlett.119.113903</a>.","short":"S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017)."},"publication":"Physical Review Letters","issue":"11","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"_id":"13354","volume":119,"user_id":"16199","doi":"10.1103/physrevlett.119.113903","author":[{"full_name":"Luk, S. M. H.","last_name":"Luk","first_name":"S. M. H."},{"full_name":"Kwong, N. H.","last_name":"Kwong","first_name":"N. H."},{"full_name":"Lewandowski, P.","first_name":"P.","last_name":"Lewandowski"},{"orcid":"0000-0003-4042-4951","first_name":"Stefan","last_name":"Schumacher","full_name":"Schumacher, Stefan","id":"27271"},{"full_name":"Binder, R.","last_name":"Binder","first_name":"R."}],"publication_identifier":{"issn":["0031-9007","1079-7114"]},"status":"public","year":"2017","title":"Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid","intvolume":"       119","publication_status":"published","date_updated":"2025-12-05T10:02:42Z"},{"publication":"Physica Scripta","citation":{"bibtex":"@article{Kwong_Tsang_Luk_Tse_Chan_Lewandowski_Leung_Schumacher_Binder_2017, title={Optical switching of polariton density patterns in a semiconductor microcavity}, DOI={<a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>}, number={034006}, journal={Physica Scripta}, author={Kwong, N H and Tsang, C Y and Luk, Samuel M H and Tse, Y C and Chan, Chris K P and Lewandowski, P and Leung, P T and Schumacher, Stefan and Binder, R}, year={2017} }","chicago":"Kwong, N H, C Y Tsang, Samuel M H Luk, Y C Tse, Chris K P Chan, P Lewandowski, P T Leung, Stefan Schumacher, and R Binder. “Optical Switching of Polariton Density Patterns in a Semiconductor Microcavity.” <i>Physica Scripta</i>, 2017. <a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">https://doi.org/10.1088/1402-4896/aa58f6</a>.","short":"N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski, P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).","ama":"Kwong NH, Tsang CY, Luk SMH, et al. Optical switching of polariton density patterns in a semiconductor microcavity. <i>Physica Scripta</i>. Published online 2017. doi:<a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>","ieee":"N. H. Kwong <i>et al.</i>, “Optical switching of polariton density patterns in a semiconductor microcavity,” <i>Physica Scripta</i>, Art. no. 034006, 2017, doi: <a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>.","apa":"Kwong, N. H., Tsang, C. Y., Luk, S. M. H., Tse, Y. C., Chan, C. K. P., Lewandowski, P., Leung, P. T., Schumacher, S., &#38; Binder, R. (2017). Optical switching of polariton density patterns in a semiconductor microcavity. <i>Physica Scripta</i>, Article 034006. <a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">https://doi.org/10.1088/1402-4896/aa58f6</a>","mla":"Kwong, N. H., et al. “Optical Switching of Polariton Density Patterns in a Semiconductor Microcavity.” <i>Physica Scripta</i>, 034006, 2017, doi:<a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-09-19T14:29:54Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"}],"status":"public","title":"Optical switching of polariton density patterns in a semiconductor microcavity","year":"2017","publication_identifier":{"issn":["0031-8949","1402-4896"]},"author":[{"first_name":"N H","last_name":"Kwong","full_name":"Kwong, N H"},{"last_name":"Tsang","first_name":"C Y","full_name":"Tsang, C Y"},{"full_name":"Luk, Samuel M H","last_name":"Luk","first_name":"Samuel M H"},{"full_name":"Tse, Y C","first_name":"Y C","last_name":"Tse"},{"full_name":"Chan, Chris K P","first_name":"Chris K P","last_name":"Chan"},{"last_name":"Lewandowski","first_name":"P","full_name":"Lewandowski, P"},{"first_name":"P T","last_name":"Leung","full_name":"Leung, P T"},{"id":"27271","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan"},{"full_name":"Binder, R","last_name":"Binder","first_name":"R"}],"date_updated":"2025-12-05T10:01:39Z","publication_status":"published","article_number":"034006","language":[{"iso":"eng"}],"_id":"13364","doi":"10.1088/1402-4896/aa58f6","user_id":"16199"},{"publication_status":"published","date_updated":"2025-12-05T10:02:19Z","author":[{"full_name":"Wiebeler, Christian","first_name":"Christian","last_name":"Wiebeler"},{"first_name":"Felix","last_name":"Plasser","full_name":"Plasser, Felix"},{"full_name":"Hedley, Gordon J.","last_name":"Hedley","first_name":"Gordon J."},{"full_name":"Ruseckas, Arvydas","last_name":"Ruseckas","first_name":"Arvydas"},{"full_name":"Samuel, Ifor D. W.","last_name":"Samuel","first_name":"Ifor D. W."},{"full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","first_name":"Stefan","last_name":"Schumacher","id":"27271"}],"publication_identifier":{"issn":["1948-7185"]},"year":"2017","status":"public","title":"Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad","user_id":"16199","doi":"10.1021/acs.jpclett.7b00089","_id":"13360","language":[{"iso":"eng"}],"page":"1086-1092","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Wiebeler, Christian, et al. “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad.” <i>The Journal of Physical Chemistry Letters</i>, 2017, pp. 1086–92, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>.","ama":"Wiebeler C, Plasser F, Hedley GJ, Ruseckas A, Samuel IDW, Schumacher S. Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad. <i>The Journal of Physical Chemistry Letters</i>. Published online 2017:1086-1092. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>","bibtex":"@article{Wiebeler_Plasser_Hedley_Ruseckas_Samuel_Schumacher_2017, title={Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>}, journal={The Journal of Physical Chemistry Letters}, author={Wiebeler, Christian and Plasser, Felix and Hedley, Gordon J. and Ruseckas, Arvydas and Samuel, Ifor D. W. and Schumacher, Stefan}, year={2017}, pages={1086–1092} }","apa":"Wiebeler, C., Plasser, F., Hedley, G. J., Ruseckas, A., Samuel, I. D. W., &#38; Schumacher, S. (2017). Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad. <i>The Journal of Physical Chemistry Letters</i>, 1086–1092. <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">https://doi.org/10.1021/acs.jpclett.7b00089</a>","ieee":"C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. W. Samuel, and S. Schumacher, “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad,” <i>The Journal of Physical Chemistry Letters</i>, pp. 1086–1092, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>.","short":"C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher, The Journal of Physical Chemistry Letters (2017) 1086–1092.","chicago":"Wiebeler, Christian, Felix Plasser, Gordon J. Hedley, Arvydas Ruseckas, Ifor D. W. Samuel, and Stefan Schumacher. “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad.” <i>The Journal of Physical Chemistry Letters</i>, 2017, 1086–92. <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">https://doi.org/10.1021/acs.jpclett.7b00089</a>."},"publication":"The Journal of Physical Chemistry Letters","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-19T14:21:34Z"},{"publication":"Physical Review Materials","issue":"3","related_material":{"record":[{"relation":"other","id":"13410","status":"public"}]},"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."}],"date_created":"2019-05-29T07:42:33Z","file":[{"creator":"schindlm","description":"© 2017 American Physical Society","date_created":"2020-08-27T19:39:54Z","date_updated":"2020-08-30T14:36:11Z","relation":"main_file","access_level":"open_access","file_size":708075,"file_name":"PhysRevMaterials.1.034401.pdf","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","content_type":"application/pdf","file_id":"18467"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","publication_identifier":{"issn":["2475-9953"]},"author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"year":"2017","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","intvolume":"         1","article_type":"original","date_updated":"2025-12-05T10:07:07Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"034401","doi":"10.1103/PhysRevMaterials.1.034401","citation":{"mla":"Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(3). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>}, number={3034401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(3), Article 034401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 3, Art. no. 034401, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. 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Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>"},"status":"public","volume":95,"user_id":"16199","_id":"13425","funded_apc":"1"},{"external_id":{"isi":["000416586100003"]},"oa":"1","isi":"1","citation":{"mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. 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Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(5), Article 054406. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, Art. no. 054406, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>."},"file_date_updated":"2020-08-30T14:38:50Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"quality_controlled":"1","publisher":"American Physical Society","_id":"13416","volume":1,"ddc":["530"],"user_id":"16199","status":"public","has_accepted_license":"1","date_created":"2019-09-20T11:54:25Z","file":[{"date_updated":"2020-08-30T14:38:50Z","relation":"main_file","access_level":"open_access","file_size":1417182,"file_name":"PhysRevMaterials.1.054406.pdf","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","content_type":"application/pdf","file_id":"18468","creator":"schindlm","description":"© 2017 American Physical Society","date_created":"2020-08-27T19:43:49Z"}],"department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"type":"journal_article","issue":"5","publication":"Physical Review Materials","abstract":[{"text":"The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples.","lang":"eng"}],"language":[{"iso":"eng"}],"article_number":"054406","doi":"10.1103/PhysRevMaterials.1.054406","author":[{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"}],"publication_identifier":{"eissn":["2475-9953"]},"year":"2017","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","intvolume":"         1","article_type":"original","date_updated":"2025-12-05T10:14:23Z","publication_status":"published"},{"author":[{"full_name":"Frigge, T.","first_name":"T.","last_name":"Frigge"},{"full_name":"Hafke, B.","first_name":"B.","last_name":"Hafke"},{"first_name":"T.","last_name":"Witte","full_name":"Witte, T."},{"last_name":"Krenzer","first_name":"B.","full_name":"Krenzer, B."},{"full_name":"Streubühr, C.","first_name":"C.","last_name":"Streubühr"},{"first_name":"A.","last_name":"Samad Syed","full_name":"Samad Syed, A."},{"full_name":"Mikšić Trontl, V.","last_name":"Mikšić Trontl","first_name":"V."},{"first_name":"I.","last_name":"Avigo","full_name":"Avigo, I."},{"last_name":"Zhou","first_name":"P.","full_name":"Zhou, P."},{"first_name":"M.","last_name":"Ligges","full_name":"Ligges, M."},{"last_name":"von der Linde","first_name":"D.","full_name":"von der Linde, D."},{"first_name":"U.","last_name":"Bovensiepen","full_name":"Bovensiepen, U."},{"full_name":"Horn-von Hoegen, M.","first_name":"M.","last_name":"Horn-von Hoegen"},{"full_name":"Wippermann, S.","last_name":"Wippermann","first_name":"S."},{"full_name":"Lücke, A.","first_name":"A.","last_name":"Lücke"},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["0028-0836","1476-4687"]},"title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","year":"2017","intvolume":"       544","publication_status":"published","date_updated":"2025-12-05T10:12:52Z","language":[{"iso":"eng"}],"doi":"10.1038/nature21432","publication":"Nature","date_created":"2019-09-20T12:01:03Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","status":"public","_id":"13419","funded_apc":"1","page":"207-211","volume":544,"user_id":"16199","citation":{"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.” <i>Nature</i> 544 (2017): 207–11. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>.","short":"T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.","ama":"Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>. 2017;544:207-211. doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>","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={<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>}, 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.” <i>Nature</i>, vol. 544, 2017, pp. 207–11, doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","apa":"Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen, U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U., &#38; Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>, <i>544</i>, 207–211. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>","ieee":"T. Frigge <i>et al.</i>, “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211, 2017, doi: <a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"status":"public","user_id":"16199","volume":95,"funded_apc":"1","_id":"13421","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":"66","name":"TRR 142 - Subproject B1"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"citation":{"short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).","chicago":"Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i> 95, no. 15 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>.","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>, <i>95</i>(15). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>","ieee":"M. Landmann, E. Rauls, and W. G. 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Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. 2017;95(15). doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>","bibtex":"@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>}, number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}, year={2017} }","mla":"Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>."},"date_updated":"2025-12-05T10:11:42Z","publication_status":"published","intvolume":"        95","year":"2017","title":"Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"first_name":"M.","last_name":"Landmann","full_name":"Landmann, M."},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"doi":"10.1103/physrevb.95.155310","language":[{"iso":"eng"}],"publication":"Physical Review B","issue":"15","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"date_created":"2019-09-20T12:04:03Z"},{"author":[{"id":"28675","full_name":"Braun, Christian","first_name":"Christian","last_name":"Braun","orcid":"0000-0002-3224-2683"},{"full_name":"Hogan, Conor","first_name":"Conor","last_name":"Hogan"},{"full_name":"Chandola, Sandhya","first_name":"Sandhya","last_name":"Chandola"},{"last_name":"Esser","first_name":"Norbert","full_name":"Esser, Norbert"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468"}],"publication_identifier":{"issn":["2475-9953"]},"year":"2017","title":"Si(775)-Au atomic chains: Geometry, optical properties, and spin order","intvolume":"         1","publication_status":"published","date_updated":"2025-12-05T10:14:46Z","language":[{"iso":"eng"}],"doi":"10.1103/physrevmaterials.1.055002","publication":"Physical Review Materials","issue":"5","date_created":"2019-09-20T11:48:15Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","status":"public","_id":"13415","funded_apc":"1","volume":1,"user_id":"16199","citation":{"bibtex":"@article{Braun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title={Si(775)-Au atomic chains: Geometry, optical properties, and spin order}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>}, number={5}, journal={Physical Review Materials}, author={Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }","ama":"Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>","mla":"Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi:<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>.","short":"C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).","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.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">https://doi.org/10.1103/physrevmaterials.1.055002</a>.","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,” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi: <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>.","apa":"Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., &#38; Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. <i>Physical Review Materials</i>, <i>1</i>(5). <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">https://doi.org/10.1103/physrevmaterials.1.055002</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]}]