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J., Flörke, U., &#38; Henkel, G. (2010). Systematische Studie zu den Koordinationseigenschaften des Guanidin‐Liganden Bis(tetramethylguanidino)propan mit den Metallen Mangan, Cobalt, Nickel, Zink, Cadmium, Quecksilber und Silber. <i>Zeitschrift Für Anorganische Und Allgemeine Chemie</i>, <i>636</i>(15), 2641–2649. <a href=\"https://doi.org/10.1002/zaac.201000133\">https://doi.org/10.1002/zaac.201000133</a>","short":"A. Neuba, S. Herres‐Pawlis, O. Seewald, J. Börner, A.J. Heuwing, U. Flörke, G. Henkel, Zeitschrift Für Anorganische Und Allgemeine Chemie 636 (2010) 2641–2649.","mla":"Neuba, Adam, et al. “Systematische Studie Zu Den Koordinationseigenschaften Des Guanidin‐Liganden Bis(Tetramethylguanidino)Propan Mit Den Metallen Mangan, Cobalt, Nickel, Zink, Cadmium, Quecksilber Und Silber.” <i>Zeitschrift Für Anorganische Und Allgemeine Chemie</i>, vol. 636, no. 15, Wiley, 2010, pp. 2641–49, doi:<a href=\"https://doi.org/10.1002/zaac.201000133\">10.1002/zaac.201000133</a>.","bibtex":"@article{Neuba_Herres‐Pawlis_Seewald_Börner_Heuwing_Flörke_Henkel_2010, title={Systematische Studie zu den Koordinationseigenschaften des Guanidin‐Liganden Bis(tetramethylguanidino)propan mit den Metallen Mangan, Cobalt, Nickel, Zink, Cadmium, Quecksilber und Silber}, volume={636}, DOI={<a href=\"https://doi.org/10.1002/zaac.201000133\">10.1002/zaac.201000133</a>}, number={15}, journal={Zeitschrift für anorganische und allgemeine Chemie}, publisher={Wiley}, author={Neuba, Adam and Herres‐Pawlis, Sonja and Seewald, Oliver and Börner, Janna and Heuwing, Andreas J. and Flörke, Ulrich and Henkel, Gerald}, year={2010}, pages={2641–2649} }","chicago":"Neuba, Adam, Sonja Herres‐Pawlis, Oliver Seewald, Janna Börner, Andreas J. Heuwing, Ulrich Flörke, and Gerald Henkel. “Systematische Studie Zu Den Koordinationseigenschaften Des Guanidin‐Liganden Bis(Tetramethylguanidino)Propan Mit Den Metallen Mangan, Cobalt, Nickel, Zink, Cadmium, Quecksilber Und Silber.” <i>Zeitschrift Für Anorganische Und Allgemeine Chemie</i> 636, no. 15 (2010): 2641–49. <a href=\"https://doi.org/10.1002/zaac.201000133\">https://doi.org/10.1002/zaac.201000133</a>.","ieee":"A. Neuba <i>et al.</i>, “Systematische Studie zu den Koordinationseigenschaften des Guanidin‐Liganden Bis(tetramethylguanidino)propan mit den Metallen Mangan, Cobalt, Nickel, Zink, Cadmium, Quecksilber und Silber,” <i>Zeitschrift für anorganische und allgemeine Chemie</i>, vol. 636, no. 15, pp. 2641–2649, 2010, doi: <a href=\"https://doi.org/10.1002/zaac.201000133\">10.1002/zaac.201000133</a>.","ama":"Neuba A, Herres‐Pawlis S, Seewald O, et al. Systematische Studie zu den Koordinationseigenschaften des Guanidin‐Liganden Bis(tetramethylguanidino)propan mit den Metallen Mangan, Cobalt, Nickel, Zink, Cadmium, Quecksilber und Silber. <i>Zeitschrift für anorganische und allgemeine Chemie</i>. 2010;636(15):2641-2649. doi:<a href=\"https://doi.org/10.1002/zaac.201000133\">10.1002/zaac.201000133</a>"},"page":"2641-2649","intvolume":"       636","publication_status":"published","publication_identifier":{"issn":["0044-2313","1521-3749"]},"user_id":"495","department":[{"_id":"321"},{"_id":"35"},{"_id":"301"}],"_id":"58593","status":"public","type":"journal_article","title":"Systematische Studie zu den Koordinationseigenschaften des Guanidin‐Liganden Bis(tetramethylguanidino)propan mit den Metallen Mangan, Cobalt, Nickel, Zink, Cadmium, Quecksilber und Silber","date_created":"2025-02-12T09:23:52Z","publisher":"Wiley","year":"2010","issue":"15","language":[{"iso":"eng"}],"abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>The transition metal complexes with the ligand 1,3‐bis(<jats:italic>N</jats:italic>,<jats:italic>N</jats:italic>,<jats:italic>N′</jats:italic>,<jats:italic>N′</jats:italic>‐tetramethylguanidino)propane (btmgp), [Mn(btmgp)Br<jats:sub>2</jats:sub>] (<jats:bold>1</jats:bold>), [Co(btmgp)Cl<jats:sub>2</jats:sub>] (<jats:bold>2</jats:bold>), [Ni(btmgp)I<jats:sub>2</jats:sub>] (<jats:bold>3</jats:bold>), [Zn(btmgp)Cl<jats:sub>2</jats:sub>] (<jats:bold>4</jats:bold>), [Zn(btmgp)(O<jats:sub>2</jats:sub>CCH<jats:sub>3</jats:sub>)<jats:sub>2</jats:sub>] (<jats:bold>5</jats:bold>), [Cd(btmgp)Cl<jats:sub>2</jats:sub>] (<jats:bold>6</jats:bold>), [Hg(btmgp)Cl<jats:sub>2</jats:sub>] (<jats:bold>7</jats:bold>) and [Ag<jats:sub>2</jats:sub>(btmgp)<jats:sub>2</jats:sub>][ClO<jats:sub>4</jats:sub>]<jats:sub>2</jats:sub>·2MeCN (<jats:bold>8</jats:bold>), were prepared and characterised for the first time. The stoichiometric reaction of the corresponding water‐free metal salts with the ligand btmgp in dry MeCN or THF resulted in the straightforward formation of the mononuclear complexes <jats:bold>1</jats:bold>–<jats:bold>7</jats:bold> and the binuclear complex <jats:bold>8</jats:bold>. In complexes with <jats:italic>M</jats:italic><jats:sup>II</jats:sup> the metal ion shows a distorted tetrahedral coordination whereas in <jats:bold>8</jats:bold>, the coordination of the <jats:italic>M</jats:italic><jats:sup>I</jats:sup> ion is almost linear. The coordination behavior of btmgp and resulting structural parameters of the corresponding complexes were discussed in an comparative approach together with already described complexes of btmgp and the bisguanidine ligand N<jats:sup>1</jats:sup>,N<jats:sup>2</jats:sup>‐bis(1,3‐dimethylimidazolidin‐2‐ylidene)‐ethane‐1,2‐diamine (DMEG<jats:sub>2</jats:sub>e), respectively.</jats:p>","lang":"eng"}],"publication":"Zeitschrift für anorganische und allgemeine Chemie"},{"citation":{"mla":"Schlüter, Alexander, and Jens Hesselbach. “Effizienter mit Gas statt Strom.” <i>Energie 2.0</i>, no. 5, publish-industry Verlag, 2010.","bibtex":"@article{Schlüter_Hesselbach_2010, title={Effizienter mit Gas statt Strom}, number={5}, journal={Energie 2.0}, publisher={publish-industry Verlag}, author={Schlüter, Alexander and Hesselbach, Jens}, year={2010} }","short":"A. Schlüter, J. Hesselbach, Energie 2.0 (2010).","apa":"Schlüter, A., &#38; Hesselbach, J. (2010). Effizienter mit Gas statt Strom. <i>Energie 2.0</i>, <i>5</i>.","ama":"Schlüter A, Hesselbach J. Effizienter mit Gas statt Strom. <i>Energie 20</i>. 2010;(5).","ieee":"A. Schlüter and J. Hesselbach, “Effizienter mit Gas statt Strom,” <i>Energie 2.0</i>, no. 5, 2010.","chicago":"Schlüter, Alexander, and Jens Hesselbach. “Effizienter mit Gas statt Strom.” <i>Energie 2.0</i>, no. 5 (2010)."},"year":"2010","issue":"5","publication_status":"published","title":"Effizienter mit Gas statt Strom","author":[{"full_name":"Schlüter, Alexander","id":"103302","last_name":"Schlüter","orcid":"0000-0002-2569-1624","first_name":"Alexander"},{"first_name":"Jens","full_name":"Hesselbach, Jens","last_name":"Hesselbach"}],"date_created":"2024-03-08T13:10:30Z","publisher":"publish-industry Verlag","date_updated":"2025-04-01T08:37:10Z","status":"public","type":"journal_article","publication":"Energie 2.0","language":[{"iso":"ger"}],"user_id":"22833","department":[{"_id":"9"},{"_id":"876"},{"_id":"321"}],"_id":"52399"},{"publication_status":"published","citation":{"ieee":"A. Schlüter, <i>Energiesparer gesucht. Interview</i>. München: Manufacturing now, 2010.","chicago":"Schlüter, Alexander. <i>Energiesparer gesucht. Interview</i>. München: Manufacturing now, 2010.","ama":"Schlüter A. <i>Energiesparer gesucht. Interview</i>. Manufacturing now; 2010.","bibtex":"@book{Schlüter_2010, place={München}, title={Energiesparer gesucht. Interview}, publisher={Manufacturing now}, author={Schlüter, Alexander}, year={2010} }","short":"A. Schlüter, Energiesparer gesucht. Interview, Manufacturing now, München, 2010.","mla":"Schlüter, Alexander. <i>Energiesparer gesucht. Interview</i>. Manufacturing now, 2010.","apa":"Schlüter, A. (2010). <i>Energiesparer gesucht. Interview</i>. Manufacturing now."},"place":"München","year":"2010","author":[{"first_name":"Alexander","full_name":"Schlüter, Alexander","id":"103302","last_name":"Schlüter","orcid":"0000-0002-2569-1624"}],"date_created":"2024-03-10T08:46:44Z","publisher":"Manufacturing now","date_updated":"2025-04-01T08:35:57Z","title":"Energiesparer gesucht. Interview","type":"misc","status":"public","user_id":"22833","department":[{"_id":"9"},{"_id":"876"},{"_id":"321"}],"_id":"52448","language":[{"iso":"ger"}],"extern":"1"},{"type":"journal_article","status":"public","department":[{"_id":"952"},{"_id":"321"}],"user_id":"85414","_id":"62791","publication_identifier":{"issn":["0044-2267","1521-4001"]},"publication_status":"published","page":"605-622","intvolume":"        90","citation":{"mla":"Ostwald, Richard, et al. “A Computational Micro‐sphere Model Applied to the Simulation of Phase‐transformations.” <i>ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift Für Angewandte Mathematik Und Mechanik</i>, vol. 90, no. 7–8, Wiley, 2010, pp. 605–22, doi:<a href=\"https://doi.org/10.1002/zamm.200900390\">10.1002/zamm.200900390</a>.","bibtex":"@article{Ostwald_Bartel_Menzel_2010, title={A computational micro‐sphere model applied to the simulation of phase‐transformations}, volume={90}, DOI={<a href=\"https://doi.org/10.1002/zamm.200900390\">10.1002/zamm.200900390</a>}, number={7–8}, journal={ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik}, publisher={Wiley}, author={Ostwald, Richard and Bartel, T. and Menzel, A.}, year={2010}, pages={605–622} }","short":"R. Ostwald, T. Bartel, A. Menzel, ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift Für Angewandte Mathematik Und Mechanik 90 (2010) 605–622.","apa":"Ostwald, R., Bartel, T., &#38; Menzel, A. (2010). A computational micro‐sphere model applied to the simulation of phase‐transformations. <i>ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift Für Angewandte Mathematik Und Mechanik</i>, <i>90</i>(7–8), 605–622. <a href=\"https://doi.org/10.1002/zamm.200900390\">https://doi.org/10.1002/zamm.200900390</a>","ama":"Ostwald R, Bartel T, Menzel A. A computational micro‐sphere model applied to the simulation of phase‐transformations. <i>ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik</i>. 2010;90(7-8):605-622. doi:<a href=\"https://doi.org/10.1002/zamm.200900390\">10.1002/zamm.200900390</a>","chicago":"Ostwald, Richard, T. Bartel, and A. Menzel. “A Computational Micro‐sphere Model Applied to the Simulation of Phase‐transformations.” <i>ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift Für Angewandte Mathematik Und Mechanik</i> 90, no. 7–8 (2010): 605–22. <a href=\"https://doi.org/10.1002/zamm.200900390\">https://doi.org/10.1002/zamm.200900390</a>.","ieee":"R. Ostwald, T. Bartel, and A. Menzel, “A computational micro‐sphere model applied to the simulation of phase‐transformations,” <i>ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik</i>, vol. 90, no. 7–8, pp. 605–622, 2010, doi: <a href=\"https://doi.org/10.1002/zamm.200900390\">10.1002/zamm.200900390</a>."},"volume":90,"author":[{"first_name":"Richard","orcid":"0000-0003-2147-8444","last_name":"Ostwald","id":"106876","full_name":"Ostwald, Richard"},{"full_name":"Bartel, T.","last_name":"Bartel","first_name":"T."},{"last_name":"Menzel","full_name":"Menzel, A.","first_name":"A."}],"date_updated":"2025-12-03T13:22:16Z","doi":"10.1002/zamm.200900390","publication":"ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title><jats:p>We present an efficient model for the simulation of polycrystalline materials undergoing solid to solid phase transformations. As a basis, we use a one‐dimensional, thermodynamically consistent phase‐transformation model. This model is embedded into a micro‐sphere formulation in order to simulate three‐dimensional boundary value problems. To solve the underlying evolution equations, we use a newly developed explicit integration scheme which could be proved to be unconditionally A‐stable. Besides the investigation of homogeneous deformation states, representative finite element examples are discussed. It is shown that the model nicely reflects the overall behaviour.</jats:p>"}],"language":[{"iso":"eng"}],"issue":"7-8","quality_controlled":"1","year":"2010","date_created":"2025-12-03T13:21:33Z","publisher":"Wiley","title":"A computational micro‐sphere model applied to the simulation of phase‐transformations"},{"abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>We present an efficient model for the simulation of phase‐transformations in polycrystalline materials. As a basis, we use a thermodynamically consistent, one‐dimensional phase‐transformation model, which is embedded into a micro‐sphere formulation in order to be able to simulate three‐dimensional boundary value problems. The underlying evolution equations are solved efficiently using a newly developed explicit integration scheme that has been proved to be unconditionally A‐stable. A numerical example by means of a deformation in simple shear is additionally provided in this contribution. (© 2010 Wiley‐VCH Verlag GmbH &amp; Co. KGaA, Weinheim)</jats:p>","lang":"eng"}],"status":"public","type":"journal_article","publication":"PAMM","language":[{"iso":"eng"}],"_id":"62792","user_id":"85414","department":[{"_id":"952"},{"_id":"321"}],"year":"2010","citation":{"ieee":"R. Ostwald, T. Bartel, and A. Menzel, “A micro‐sphere approach applied to the modelling of phase‐transformations,” <i>PAMM</i>, vol. 10, no. 1, pp. 315–316, 2010, doi: <a href=\"https://doi.org/10.1002/pamm.201010150\">10.1002/pamm.201010150</a>.","chicago":"Ostwald, Richard, Thorsten Bartel, and Andreas Menzel. “A Micro‐sphere Approach Applied to the Modelling of Phase‐transformations.” <i>PAMM</i> 10, no. 1 (2010): 315–16. <a href=\"https://doi.org/10.1002/pamm.201010150\">https://doi.org/10.1002/pamm.201010150</a>.","ama":"Ostwald R, Bartel T, Menzel A. A micro‐sphere approach applied to the modelling of phase‐transformations. <i>PAMM</i>. 2010;10(1):315-316. doi:<a href=\"https://doi.org/10.1002/pamm.201010150\">10.1002/pamm.201010150</a>","bibtex":"@article{Ostwald_Bartel_Menzel_2010, title={A micro‐sphere approach applied to the modelling of phase‐transformations}, volume={10}, DOI={<a href=\"https://doi.org/10.1002/pamm.201010150\">10.1002/pamm.201010150</a>}, number={1}, journal={PAMM}, publisher={Wiley}, author={Ostwald, Richard and Bartel, Thorsten and Menzel, Andreas}, year={2010}, pages={315–316} }","mla":"Ostwald, Richard, et al. “A Micro‐sphere Approach Applied to the Modelling of Phase‐transformations.” <i>PAMM</i>, vol. 10, no. 1, Wiley, 2010, pp. 315–16, doi:<a href=\"https://doi.org/10.1002/pamm.201010150\">10.1002/pamm.201010150</a>.","short":"R. Ostwald, T. Bartel, A. Menzel, PAMM 10 (2010) 315–316.","apa":"Ostwald, R., Bartel, T., &#38; Menzel, A. (2010). A micro‐sphere approach applied to the modelling of phase‐transformations. <i>PAMM</i>, <i>10</i>(1), 315–316. <a href=\"https://doi.org/10.1002/pamm.201010150\">https://doi.org/10.1002/pamm.201010150</a>"},"page":"315-316","intvolume":"        10","publication_status":"published","publication_identifier":{"issn":["1617-7061","1617-7061"]},"quality_controlled":"1","issue":"1","title":"A micro‐sphere approach applied to the modelling of phase‐transformations","doi":"10.1002/pamm.201010150","publisher":"Wiley","date_updated":"2025-12-03T13:23:28Z","author":[{"first_name":"Richard","orcid":"0000-0003-2147-8444","last_name":"Ostwald","full_name":"Ostwald, Richard","id":"106876"},{"first_name":"Thorsten","last_name":"Bartel","full_name":"Bartel, Thorsten"},{"first_name":"Andreas","last_name":"Menzel","full_name":"Menzel, Andreas"}],"date_created":"2025-12-03T13:22:46Z","volume":10},{"language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13581","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication":"physica status solidi (c)","type":"journal_article","doi":"10.1002/pssc.200982413","title":"Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles","volume":7,"author":[{"last_name":"Wippermann","full_name":"Wippermann, S.","first_name":"S."},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"full_name":"Bechstedt, F.","last_name":"Bechstedt","first_name":"F."},{"first_name":"S.","last_name":"Chandola","full_name":"Chandola, S."},{"first_name":"K.","full_name":"Hinrichs, K.","last_name":"Hinrichs"},{"first_name":"M.","full_name":"Gensch, M.","last_name":"Gensch"},{"first_name":"N.","last_name":"Esser","full_name":"Esser, N."},{"last_name":"Fleischer","full_name":"Fleischer, K.","first_name":"K."},{"first_name":"J. F.","full_name":"McGilp, J. F.","last_name":"McGilp"}],"date_created":"2019-10-01T14:34:59Z","date_updated":"2025-12-05T12:45:21Z","page":"133-136","intvolume":"         7","citation":{"bibtex":"@article{Wippermann_Schmidt_Bechstedt_Chandola_Hinrichs_Gensch_Esser_Fleischer_McGilp_2010, title={Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982413\">10.1002/pssc.200982413</a>}, number={2}, journal={physica status solidi (c)}, author={Wippermann, S. and Schmidt, Wolf Gero and Bechstedt, F. and Chandola, S. and Hinrichs, K. and Gensch, M. and Esser, N. and Fleischer, K. and McGilp, J. F.}, year={2010}, pages={133–136} }","mla":"Wippermann, S., et al. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 133–36, doi:<a href=\"https://doi.org/10.1002/pssc.200982413\">10.1002/pssc.200982413</a>.","short":"S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (c) 7 (2010) 133–136.","apa":"Wippermann, S., Schmidt, W. G., Bechstedt, F., Chandola, S., Hinrichs, K., Gensch, M., Esser, N., Fleischer, K., &#38; McGilp, J. F. (2010). Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 133–136. <a href=\"https://doi.org/10.1002/pssc.200982413\">https://doi.org/10.1002/pssc.200982413</a>","ama":"Wippermann S, Schmidt WG, Bechstedt F, et al. Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. <i>physica status solidi (c)</i>. 2010;7(2):133-136. doi:<a href=\"https://doi.org/10.1002/pssc.200982413\">10.1002/pssc.200982413</a>","ieee":"S. Wippermann <i>et al.</i>, “Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 133–136, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982413\">10.1002/pssc.200982413</a>.","chicago":"Wippermann, S., Wolf Gero Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, and J. F. McGilp. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 133–36. <a href=\"https://doi.org/10.1002/pssc.200982413\">https://doi.org/10.1002/pssc.200982413</a>."},"year":"2010","issue":"2","publication_identifier":{"issn":["1862-6351","1610-1642"]},"publication_status":"published"},{"file":[{"content_type":"application/pdf","creator":"schindlm","file_name":"pssc.200982473.pdf","file_size":212674,"relation":"main_file","date_created":"2020-08-28T14:39:40Z","date_updated":"2020-08-30T15:07:56Z","access_level":"closed","file_id":"18583","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","title":"Do we know the band gap of lithium niobate?"}],"abstract":[{"lang":"eng","text":"Given the vast range of lithium niobate (LiNbO3) applications, the knowledge about its electronic and optical properties is surprisingly limited. The direct band gap of 3.7 eV for the ferroelectric phase – frequently cited in the literature – is concluded from optical experiments. Recent theoretical investigations show that the electronic band‐structure and optical properties are very sensitive to quasiparticle and electron‐hole attraction effects, which were included using the GW approximation for the electron self‐energy and the Bethe‐Salpeter equation respectively, both based on a model screening function. The calculated fundamental gap was found to be at least 1 eV larger than the experimental value. To resolve this discrepancy we performed first‐principles GW calculations for lithium niobate using the full‐potential linearized augmented plane‐wave (FLAPW) method. Thereby we use the parameter‐free random phase approximation for a realistic description of the nonlocal and energydependent screening. This leads to a band gap of about 4.7 (4.2) eV for ferro(para)‐electric lithium niobate."}],"publication":"Physica Status Solidi C","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000284313000057"]},"year":"2010","issue":"2","quality_controlled":"1","title":"Do we know the band gap of lithium niobate?","date_created":"2019-10-01T09:18:29Z","publisher":"Wiley-VCH","status":"public","type":"journal_article","file_date_updated":"2020-08-30T15:07:56Z","isi":"1","article_type":"original","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"170"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13573","citation":{"ama":"Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap of lithium niobate? <i>Physica Status Solidi C</i>. 2010;7(2):362-365. doi:<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>","ieee":"C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” <i>Physica Status Solidi C</i>, vol. 7, no. 2, pp. 362–365, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>.","chicago":"Thierfelder, Christian, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Do We Know the Band Gap of Lithium Niobate?” <i>Physica Status Solidi C</i> 7, no. 2 (2010): 362–65. <a href=\"https://doi.org/10.1002/pssc.200982473\">https://doi.org/10.1002/pssc.200982473</a>.","short":"C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.","mla":"Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?” <i>Physica Status Solidi C</i>, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>.","bibtex":"@article{Thierfelder_Sanna_Schindlmayr_Schmidt_2010, title={Do we know the band gap of lithium niobate?}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>}, number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Thierfelder, Christian and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2010}, pages={362–365} }","apa":"Thierfelder, C., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2010). Do we know the band gap of lithium niobate? <i>Physica Status Solidi C</i>, <i>7</i>(2), 362–365. <a href=\"https://doi.org/10.1002/pssc.200982473\">https://doi.org/10.1002/pssc.200982473</a>"},"intvolume":"         7","page":"362-365","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["1610-1642"],"issn":["1862-6351"]},"doi":"10.1002/pssc.200982473","conference":{"name":"12th International Conference on the Formation of Semiconductor Interfaces","start_date":"2009-07-05","end_date":"2009-07-10","location":"Weimar"},"author":[{"first_name":"Christian","last_name":"Thierfelder","full_name":"Thierfelder, Christian"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458","full_name":"Schindlmayr, Arno"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"volume":7,"date_updated":"2025-12-05T13:01:45Z"},{"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13574","language":[{"iso":"eng"}],"type":"journal_article","publication":"physica status solidi (c)","status":"public","author":[{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"M.","last_name":"Rohrmüller","full_name":"Rohrmüller, M."},{"first_name":"F.","last_name":"Mauri","full_name":"Mauri, F."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_created":"2019-10-01T09:20:03Z","volume":7,"date_updated":"2025-12-05T12:45:54Z","doi":"10.1002/pssc.200982462","title":"Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces","issue":"2","publication_status":"published","publication_identifier":{"issn":["1862-6351","1610-1642"]},"citation":{"ieee":"U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 157–160, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>.","chicago":"Gerstmann, Uwe, M. Rohrmüller, F. Mauri, and Wolf Gero Schmidt. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 157–60. <a href=\"https://doi.org/10.1002/pssc.200982462\">https://doi.org/10.1002/pssc.200982462</a>.","ama":"Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. <i>physica status solidi (c)</i>. 2010;7(2):157-160. doi:<a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>","apa":"Gerstmann, U., Rohrmüller, M., Mauri, F., &#38; Schmidt, W. G. (2010). Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 157–160. <a href=\"https://doi.org/10.1002/pssc.200982462\">https://doi.org/10.1002/pssc.200982462</a>","short":"U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 157–160.","mla":"Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 157–60, doi:<a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>.","bibtex":"@article{Gerstmann_Rohrmüller_Mauri_Schmidt_2010, title={Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982462\">10.1002/pssc.200982462</a>}, number={2}, journal={physica status solidi (c)}, author={Gerstmann, Uwe and Rohrmüller, M. and Mauri, F. and Schmidt, Wolf Gero}, year={2010}, pages={157–160} }"},"intvolume":"         7","page":"157-160","year":"2010"},{"language":[{"iso":"eng"}],"_id":"13656","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"status":"public","type":"journal_article","publication":"Physical Review B","title":"Manganese-hydrogen complexes inGa1−xMnxN","doi":"10.1103/physrevb.80.205205","date_updated":"2025-12-05T13:14:00Z","author":[{"first_name":"C.","full_name":"Bihler, C.","last_name":"Bihler"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"full_name":"Hoeb, M.","last_name":"Hoeb","first_name":"M."},{"full_name":"Graf, T.","last_name":"Graf","first_name":"T."},{"first_name":"M.","full_name":"Gjukic, M.","last_name":"Gjukic"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"M.","full_name":"Stutzmann, M.","last_name":"Stutzmann"},{"first_name":"M. S.","full_name":"Brandt, M. S.","last_name":"Brandt"}],"date_created":"2019-10-09T09:00:28Z","volume":80,"year":"2010","citation":{"ieee":"C. Bihler <i>et al.</i>, “Manganese-hydrogen complexes inGa1−xMnxN,” <i>Physical Review B</i>, vol. 80, no. 20, 2010, doi: <a href=\"https://doi.org/10.1103/physrevb.80.205205\">10.1103/physrevb.80.205205</a>.","chicago":"Bihler, C., Uwe Gerstmann, M. Hoeb, T. Graf, M. Gjukic, Wolf Gero Schmidt, M. Stutzmann, and M. S. Brandt. “Manganese-Hydrogen Complexes InGa1−xMnxN.” <i>Physical Review B</i> 80, no. 20 (2010). <a href=\"https://doi.org/10.1103/physrevb.80.205205\">https://doi.org/10.1103/physrevb.80.205205</a>.","ama":"Bihler C, Gerstmann U, Hoeb M, et al. Manganese-hydrogen complexes inGa1−xMnxN. <i>Physical Review B</i>. 2010;80(20). doi:<a href=\"https://doi.org/10.1103/physrevb.80.205205\">10.1103/physrevb.80.205205</a>","apa":"Bihler, C., Gerstmann, U., Hoeb, M., Graf, T., Gjukic, M., Schmidt, W. G., Stutzmann, M., &#38; Brandt, M. S. (2010). Manganese-hydrogen complexes inGa1−xMnxN. <i>Physical Review B</i>, <i>80</i>(20). <a href=\"https://doi.org/10.1103/physrevb.80.205205\">https://doi.org/10.1103/physrevb.80.205205</a>","bibtex":"@article{Bihler_Gerstmann_Hoeb_Graf_Gjukic_Schmidt_Stutzmann_Brandt_2010, title={Manganese-hydrogen complexes inGa1−xMnxN}, volume={80}, DOI={<a href=\"https://doi.org/10.1103/physrevb.80.205205\">10.1103/physrevb.80.205205</a>}, number={20}, journal={Physical Review B}, author={Bihler, C. and Gerstmann, Uwe and Hoeb, M. and Graf, T. and Gjukic, M. and Schmidt, Wolf Gero and Stutzmann, M. and Brandt, M. S.}, year={2010} }","mla":"Bihler, C., et al. “Manganese-Hydrogen Complexes InGa1−xMnxN.” <i>Physical Review B</i>, vol. 80, no. 20, 2010, doi:<a href=\"https://doi.org/10.1103/physrevb.80.205205\">10.1103/physrevb.80.205205</a>.","short":"C. Bihler, U. Gerstmann, M. Hoeb, T. Graf, M. Gjukic, W.G. Schmidt, M. Stutzmann, M.S. Brandt, Physical Review B 80 (2010)."},"intvolume":"        80","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"issue":"20"},{"publication":"Physical Review B","type":"journal_article","status":"public","_id":"62930","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"}],"user_id":"16199","article_number":"245407","language":[{"iso":"eng"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","issue":"24","year":"2010","intvolume":"        81","citation":{"short":"S. Schumacher, I. Galbraith, A. Ruseckas, G.A. Turnbull, I.D.W. Samuel, Physical Review B 81 (2010).","mla":"Schumacher, Stefan, et al. “Dynamics of Photoexcitation and Stimulated Optical Emission in Conjugated Polymers: A Multiscale Quantum-Chemistry and Maxwell-Bloch-Equations Approach.” <i>Physical Review B</i>, vol. 81, no. 24, 245407, American Physical Society (APS), 2010, doi:<a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>.","bibtex":"@article{Schumacher_Galbraith_Ruseckas_Turnbull_Samuel_2010, title={Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach}, volume={81}, DOI={<a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>}, number={24245407}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Schumacher, Stefan and Galbraith, Ian and Ruseckas, Arvydas and Turnbull, Graham A. and Samuel, Ifor D. W.}, year={2010} }","apa":"Schumacher, S., Galbraith, I., Ruseckas, A., Turnbull, G. A., &#38; Samuel, I. D. W. (2010). Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach. <i>Physical Review B</i>, <i>81</i>(24), Article 245407. <a href=\"https://doi.org/10.1103/physrevb.81.245407\">https://doi.org/10.1103/physrevb.81.245407</a>","ieee":"S. Schumacher, I. Galbraith, A. Ruseckas, G. A. Turnbull, and I. D. W. Samuel, “Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach,” <i>Physical Review B</i>, vol. 81, no. 24, Art. no. 245407, 2010, doi: <a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>.","chicago":"Schumacher, Stefan, Ian Galbraith, Arvydas Ruseckas, Graham A. Turnbull, and Ifor D. W. Samuel. “Dynamics of Photoexcitation and Stimulated Optical Emission in Conjugated Polymers: A Multiscale Quantum-Chemistry and Maxwell-Bloch-Equations Approach.” <i>Physical Review B</i> 81, no. 24 (2010). <a href=\"https://doi.org/10.1103/physrevb.81.245407\">https://doi.org/10.1103/physrevb.81.245407</a>.","ama":"Schumacher S, Galbraith I, Ruseckas A, Turnbull GA, Samuel IDW. Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach. <i>Physical Review B</i>. 2010;81(24). doi:<a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>"},"publisher":"American Physical Society (APS)","date_updated":"2025-12-05T15:09:27Z","volume":81,"date_created":"2025-12-05T15:08:55Z","author":[{"first_name":"Stefan","full_name":"Schumacher, Stefan","id":"27271","last_name":"Schumacher","orcid":"0000-0003-4042-4951"},{"first_name":"Ian","full_name":"Galbraith, Ian","last_name":"Galbraith"},{"first_name":"Arvydas","last_name":"Ruseckas","full_name":"Ruseckas, Arvydas"},{"first_name":"Graham A.","full_name":"Turnbull, Graham A.","last_name":"Turnbull"},{"first_name":"Ifor D. W.","full_name":"Samuel, Ifor D. W.","last_name":"Samuel"}],"title":"Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach","doi":"10.1103/physrevb.81.245407"},{"date_updated":"2025-12-16T07:36:06Z","volume":7,"author":[{"first_name":"S.","last_name":"Blankenburg","full_name":"Blankenburg, S."},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"date_created":"2019-10-15T07:47:46Z","title":"Temperature dependent stability of self-assembled molecular rows","doi":"10.1002/pssc.200982460","publication_identifier":{"issn":["1862-6351","1610-1642"]},"publication_status":"published","issue":"2","year":"2010","page":"415-417","intvolume":"         7","citation":{"ama":"Blankenburg S, Schmidt WG. Temperature dependent stability of self-assembled molecular rows. <i>physica status solidi (c)</i>. 2010;7(2):415-417. doi:<a href=\"https://doi.org/10.1002/pssc.200982460\">10.1002/pssc.200982460</a>","chicago":"Blankenburg, S., and Wolf Gero Schmidt. “Temperature Dependent Stability of Self-Assembled Molecular Rows.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 415–17. <a href=\"https://doi.org/10.1002/pssc.200982460\">https://doi.org/10.1002/pssc.200982460</a>.","ieee":"S. Blankenburg and W. G. Schmidt, “Temperature dependent stability of self-assembled molecular rows,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 415–417, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982460\">10.1002/pssc.200982460</a>.","apa":"Blankenburg, S., &#38; Schmidt, W. G. (2010). Temperature dependent stability of self-assembled molecular rows. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 415–417. <a href=\"https://doi.org/10.1002/pssc.200982460\">https://doi.org/10.1002/pssc.200982460</a>","bibtex":"@article{Blankenburg_Schmidt_2010, title={Temperature dependent stability of self-assembled molecular rows}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982460\">10.1002/pssc.200982460</a>}, number={2}, journal={physica status solidi (c)}, author={Blankenburg, S. and Schmidt, Wolf Gero}, year={2010}, pages={415–417} }","mla":"Blankenburg, S., and Wolf Gero Schmidt. “Temperature Dependent Stability of Self-Assembled Molecular Rows.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 415–17, doi:<a href=\"https://doi.org/10.1002/pssc.200982460\">10.1002/pssc.200982460</a>.","short":"S. Blankenburg, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 415–417."},"_id":"13839","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","language":[{"iso":"eng"}],"funded_apc":"1","publication":"physica status solidi (c)","type":"journal_article","status":"public"},{"volume":7,"author":[{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"date_created":"2019-10-15T07:46:44Z","date_updated":"2025-12-16T07:36:34Z","doi":"10.1002/pssc.200983649","title":"GaN growth on LiNbO3 (0001) - a first-principles simulation","issue":"7-8","publication_identifier":{"issn":["1862-6351","1610-1642"]},"publication_status":"published","intvolume":"         7","page":"2272-2274","citation":{"ama":"Sanna S, Schmidt WG. GaN growth on LiNbO3 (0001) - a first-principles simulation. <i>physica status solidi (c)</i>. 2010;7(7-8):2272-2274. doi:<a href=\"https://doi.org/10.1002/pssc.200983649\">10.1002/pssc.200983649</a>","chicago":"Sanna, Simone, and Wolf Gero Schmidt. “GaN Growth on LiNbO3 (0001) - a First-Principles Simulation.” <i>Physica Status Solidi (c)</i> 7, no. 7–8 (2010): 2272–74. <a href=\"https://doi.org/10.1002/pssc.200983649\">https://doi.org/10.1002/pssc.200983649</a>.","ieee":"S. Sanna and W. G. Schmidt, “GaN growth on LiNbO3 (0001) - a first-principles simulation,” <i>physica status solidi (c)</i>, vol. 7, no. 7–8, pp. 2272–2274, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200983649\">10.1002/pssc.200983649</a>.","bibtex":"@article{Sanna_Schmidt_2010, title={GaN growth on LiNbO3 (0001) - a first-principles simulation}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200983649\">10.1002/pssc.200983649</a>}, number={7–8}, journal={physica status solidi (c)}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2010}, pages={2272–2274} }","mla":"Sanna, Simone, and Wolf Gero Schmidt. “GaN Growth on LiNbO3 (0001) - a First-Principles Simulation.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 7–8, 2010, pp. 2272–74, doi:<a href=\"https://doi.org/10.1002/pssc.200983649\">10.1002/pssc.200983649</a>.","short":"S. Sanna, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 2272–2274.","apa":"Sanna, S., &#38; Schmidt, W. G. (2010). GaN growth on LiNbO3 (0001) - a first-principles simulation. <i>Physica Status Solidi (c)</i>, <i>7</i>(7–8), 2272–2274. <a href=\"https://doi.org/10.1002/pssc.200983649\">https://doi.org/10.1002/pssc.200983649</a>"},"year":"2010","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13838","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"funded_apc":"1","publication":"physica status solidi (c)","type":"journal_article","status":"public"}]