[{"issue":"12","date_updated":"2025-12-05T10:47:16Z","_id":"13538","volume":86,"language":[{"iso":"eng"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"type":"journal_article","year":"2012","status":"public","date_created":"2019-09-30T14:40:30Z","publication":"Physical Review B","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"citation":{"bibtex":"@article{Riefer_Sanna_Schmidt_2012, title={Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces}, volume={86}, DOI={<a href=\"https://doi.org/10.1103/physrevb.86.125410\">10.1103/physrevb.86.125410</a>}, number={12}, journal={Physical Review B}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}, year={2012} }","mla":"Riefer, A., et al. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>Physical Review B</i>, vol. 86, no. 12, 2012, doi:<a href=\"https://doi.org/10.1103/physrevb.86.125410\">10.1103/physrevb.86.125410</a>.","short":"A. Riefer, S. Sanna, W.G. Schmidt, Physical Review B 86 (2012).","apa":"Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2012). Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. <i>Physical Review B</i>, <i>86</i>(12). <a href=\"https://doi.org/10.1103/physrevb.86.125410\">https://doi.org/10.1103/physrevb.86.125410</a>","ama":"Riefer A, Sanna S, Schmidt WG. Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. <i>Physical Review B</i>. 2012;86(12). doi:<a href=\"https://doi.org/10.1103/physrevb.86.125410\">10.1103/physrevb.86.125410</a>","ieee":"A. Riefer, S. Sanna, and W. G. Schmidt, “Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces,” <i>Physical Review B</i>, vol. 86, no. 12, 2012, doi: <a href=\"https://doi.org/10.1103/physrevb.86.125410\">10.1103/physrevb.86.125410</a>.","chicago":"Riefer, A., S. Sanna, and Wolf Gero Schmidt. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>Physical Review B</i> 86, no. 12 (2012). <a href=\"https://doi.org/10.1103/physrevb.86.125410\">https://doi.org/10.1103/physrevb.86.125410</a>."},"publication_status":"published","user_id":"16199","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"intvolume":"        86","doi":"10.1103/physrevb.86.125410","title":"Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces","author":[{"last_name":"Riefer","full_name":"Riefer, A.","first_name":"A."},{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468"}]},{"status":"public","language":[{"iso":"eng"}],"year":"2012","publication_identifier":{"issn":["0370-1972"]},"funded_apc":"1","date_created":"2019-10-15T06:56:58Z","date_updated":"2025-12-16T07:52:26Z","_id":"13820","intvolume":"       249","author":[{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","id":"468","orcid":"0000-0002-2717-5076"},{"full_name":"Wippermann, S.","first_name":"S.","last_name":"Wippermann"},{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"last_name":"Babilon","first_name":"M.","full_name":"Babilon, M."},{"first_name":"N. J.","full_name":"Vollmers, N. J.","last_name":"Vollmers"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","id":"171","orcid":"0000-0002-4476-223X"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"publication_status":"published","citation":{"ama":"Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. <i>physica status solidi (b)</i>. 2012;249(2):343-359. doi:<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>","apa":"Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., &#38; Gerstmann, U. (2012). In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. <i>Physica Status Solidi (b)</i>, <i>249</i>(2), 343–359. <a href=\"https://doi.org/10.1002/pssb.201100457\">https://doi.org/10.1002/pssb.201100457</a>","ieee":"W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” <i>physica status solidi (b)</i>, vol. 249, no. 2, pp. 343–359, 2012, doi: <a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>.","chicago":"Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” <i>Physica Status Solidi (b)</i> 249, no. 2 (2012): 343–59. <a href=\"https://doi.org/10.1002/pssb.201100457\">https://doi.org/10.1002/pssb.201100457</a>.","bibtex":"@article{Schmidt_Wippermann_Sanna_Babilon_Vollmers_Gerstmann_2012, title={In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition}, volume={249}, DOI={<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>}, number={2}, journal={physica status solidi (b)}, author={Schmidt, Wolf Gero and Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann, Uwe}, year={2012}, pages={343–359} }","mla":"Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” <i>Physica Status Solidi (b)</i>, vol. 249, no. 2, 2012, pp. 343–59, doi:<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>.","short":"W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann, Physica Status Solidi (b) 249 (2012) 343–359."},"type":"journal_article","publication":"physica status solidi (b)","issue":"2","volume":249,"page":"343-359","doi":"10.1002/pssb.201100457","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition","user_id":"16199"},{"author":[{"full_name":"Zirkelbach, F.","first_name":"F.","last_name":"Zirkelbach"},{"last_name":"Stritzker","full_name":"Stritzker, B.","first_name":"B."},{"first_name":"K.","full_name":"Nordlund, K.","last_name":"Nordlund"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."},{"first_name":"Jörg K. N.","full_name":"Lindner, Jörg K. N.","id":"20797","last_name":"Lindner"}],"article_type":"original","intvolume":"         9","publication_status":"published","citation":{"chicago":"Zirkelbach, F., B. Stritzker, K. Nordlund, Wolf Gero Schmidt, E. Rauls, and Jörg K. N. Lindner. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” <i>Physica Status Solidi (c)</i> 9, no. 10–11 (2012): 1968–73. <a href=\"https://doi.org/10.1002/pssc.201200198\">https://doi.org/10.1002/pssc.201200198</a>.","ieee":"F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,” <i>physica status solidi (c)</i>, vol. 9, no. 10–11, pp. 1968–1973, 2012, doi: <a href=\"https://doi.org/10.1002/pssc.201200198\">10.1002/pssc.201200198</a>.","ama":"Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner JKN. First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. <i>physica status solidi (c)</i>. 2012;9(10-11):1968-1973. doi:<a href=\"https://doi.org/10.1002/pssc.201200198\">10.1002/pssc.201200198</a>","apa":"Zirkelbach, F., Stritzker, B., Nordlund, K., Schmidt, W. G., Rauls, E., &#38; Lindner, J. K. N. (2012). First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. <i>Physica Status Solidi (c)</i>, <i>9</i>(10–11), 1968–1973. <a href=\"https://doi.org/10.1002/pssc.201200198\">https://doi.org/10.1002/pssc.201200198</a>","short":"F. Zirkelbach, B. Stritzker, K. Nordlund, W.G. Schmidt, E. Rauls, J.K.N. Lindner, Physica Status Solidi (c) 9 (2012) 1968–1973.","mla":"Zirkelbach, F., et al. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” <i>Physica Status Solidi (c)</i>, vol. 9, no. 10–11, Wiley, 2012, pp. 1968–73, doi:<a href=\"https://doi.org/10.1002/pssc.201200198\">10.1002/pssc.201200198</a>.","bibtex":"@article{Zirkelbach_Stritzker_Nordlund_Schmidt_Rauls_Lindner_2012, title={First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon}, volume={9}, DOI={<a href=\"https://doi.org/10.1002/pssc.201200198\">10.1002/pssc.201200198</a>}, number={10–11}, journal={physica status solidi (c)}, publisher={Wiley}, author={Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Schmidt, Wolf Gero and Rauls, E. and Lindner, Jörg K. N.}, year={2012}, pages={1968–1973} }"},"department":[{"_id":"15"},{"_id":"286"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"publisher":"Wiley","date_created":"2018-08-27T12:19:26Z","status":"public","language":[{"iso":"eng"}],"year":"2012","publication_identifier":{"issn":["1862-6351"]},"_id":"4136","file_date_updated":"2018-08-27T12:19:56Z","date_updated":"2025-12-16T11:28:58Z","file":[{"relation":"main_file","date_updated":"2018-08-27T12:19:56Z","success":1,"creator":"hclaudia","file_name":"First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon.pdf","file_size":283206,"access_level":"closed","file_id":"4137","content_type":"application/pdf","date_created":"2018-08-27T12:19:56Z"}],"title":"First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon","abstract":[{"lang":"eng","text":"Results of atomistic simulations aimed at understanding precipitation of the highly attractive wide band gap\r\nsemiconductor material silicon carbide in silicon are presented. The study involves a systematic investigation of\r\nintrinsic and carbon-related defects as well as defect combinations and defect migration by both, quantummechanical\r\nfirst-principles as well as empirical potential methods. Comparing formation and activation energies,\r\nground-state structures of defects and defect combinations as well as energetically favorable agglomeration of\r\ndefects are predicted. Moreover, accurate ab initio calculations unveil limitations of the analytical method based\r\non a Tersoff-like bond order potential. A work-around is proposed in order to subsequently apply the highly efficient technique on large structures not accessible by first-principles methods. The outcome of both types of simulation provides a basic microscopic understanding of defect formation and structural evolution particularly at non-equilibrium conditions strongly deviated from the ground state as commonly found in SiC growth processes. A possible precipitation mechanism, which conforms well to experimental findings and clarifies contradictory views present in the literature is outlined."}],"doi":"10.1002/pssc.201200198","has_accepted_license":"1","user_id":"16199","ddc":["530"],"publication":"physica status solidi (c)","type":"journal_article","volume":9,"page":"1968-1973","issue":"10-11"},{"_id":"13565","date_updated":"2025-12-05T10:42:34Z","date_created":"2019-10-01T09:05:54Z","language":[{"iso":"eng"}],"year":"2011","publication_identifier":{"issn":["1936-0851","1936-086X"]},"status":"public","citation":{"ama":"Müllegger S, Schöfberger W, Rashidi M, et al. Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. <i>ACS Nano</i>. 2011;5(8):6480-6486. doi:<a href=\"https://doi.org/10.1021/nn201708c\">10.1021/nn201708c</a>","apa":"Müllegger, S., Schöfberger, W., Rashidi, M., Lengauer, T., Klappenberger, F., Diller, K., Kara, K., Barth, J. V., Rauls, E., Schmidt, W. G., &#38; Koch, R. (2011). Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. <i>ACS Nano</i>, <i>5</i>(8), 6480–6486. <a href=\"https://doi.org/10.1021/nn201708c\">https://doi.org/10.1021/nn201708c</a>","ieee":"S. Müllegger <i>et al.</i>, “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System,” <i>ACS Nano</i>, vol. 5, no. 8, pp. 6480–6486, 2011, doi: <a href=\"https://doi.org/10.1021/nn201708c\">10.1021/nn201708c</a>.","chicago":"Müllegger, Stefan, Wolfgang Schöfberger, Mohammad Rashidi, Thomas Lengauer, Florian Klappenberger, Katharina Diller, Kamuran Kara, et al. “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System.” <i>ACS Nano</i> 5, no. 8 (2011): 6480–86. <a href=\"https://doi.org/10.1021/nn201708c\">https://doi.org/10.1021/nn201708c</a>.","bibtex":"@article{Müllegger_Schöfberger_Rashidi_Lengauer_Klappenberger_Diller_Kara_Barth_Rauls_Schmidt_et al._2011, title={Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System}, volume={5}, DOI={<a href=\"https://doi.org/10.1021/nn201708c\">10.1021/nn201708c</a>}, number={8}, journal={ACS Nano}, author={Müllegger, Stefan and Schöfberger, Wolfgang and Rashidi, Mohammad and Lengauer, Thomas and Klappenberger, Florian and Diller, Katharina and Kara, Kamuran and Barth, Johannes V. and Rauls, Eva and Schmidt, Wolf Gero and et al.}, year={2011}, pages={6480–6486} }","mla":"Müllegger, Stefan, et al. “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System.” <i>ACS Nano</i>, vol. 5, no. 8, 2011, pp. 6480–86, doi:<a href=\"https://doi.org/10.1021/nn201708c\">10.1021/nn201708c</a>.","short":"S. Müllegger, W. Schöfberger, M. Rashidi, T. Lengauer, F. Klappenberger, K. Diller, K. Kara, J.V. Barth, E. Rauls, W.G. Schmidt, R. Koch, ACS Nano 5 (2011) 6480–6486."},"publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"author":[{"last_name":"Müllegger","full_name":"Müllegger, Stefan","first_name":"Stefan"},{"last_name":"Schöfberger","full_name":"Schöfberger, Wolfgang","first_name":"Wolfgang"},{"first_name":"Mohammad","full_name":"Rashidi, Mohammad","last_name":"Rashidi"},{"last_name":"Lengauer","full_name":"Lengauer, Thomas","first_name":"Thomas"},{"last_name":"Klappenberger","full_name":"Klappenberger, Florian","first_name":"Florian"},{"first_name":"Katharina","full_name":"Diller, Katharina","last_name":"Diller"},{"full_name":"Kara, Kamuran","first_name":"Kamuran","last_name":"Kara"},{"last_name":"Barth","first_name":"Johannes V.","full_name":"Barth, Johannes V."},{"last_name":"Rauls","first_name":"Eva","full_name":"Rauls, Eva"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"last_name":"Koch","full_name":"Koch, Reinhold","first_name":"Reinhold"}],"intvolume":"         5","page":"6480-6486","volume":5,"issue":"8","publication":"ACS Nano","type":"journal_article","user_id":"16199","title":"Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"doi":"10.1021/nn201708c"},{"doi":"10.1103/physrevlett.106.196101","intvolume":"       106","title":"Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures","author":[{"last_name":"Hoehne","first_name":"Felix","full_name":"Hoehne, Felix"},{"last_name":"Lu","first_name":"Jinming","full_name":"Lu, Jinming"},{"last_name":"Stegner","full_name":"Stegner, Andre R.","first_name":"Andre R."},{"last_name":"Stutzmann","first_name":"Martin","full_name":"Stutzmann, Martin"},{"first_name":"Martin S.","full_name":"Brandt, Martin S.","last_name":"Brandt"},{"first_name":"Martin","full_name":"Rohrmüller, Martin","last_name":"Rohrmüller"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"orcid":"0000-0002-4476-223X","id":"171","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"citation":{"bibtex":"@article{Hoehne_Lu_Stegner_Stutzmann_Brandt_Rohrmüller_Schmidt_Gerstmann_2011, title={Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures}, volume={106}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>}, number={19}, journal={Physical Review Letters}, author={Hoehne, Felix and Lu, Jinming and Stegner, Andre R. and Stutzmann, Martin and Brandt, Martin S. and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2011} }","mla":"Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” <i>Physical Review Letters</i>, vol. 106, no. 19, 2011, doi:<a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>.","short":"F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review Letters 106 (2011).","ama":"Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. <i>Physical Review Letters</i>. 2011;106(19). doi:<a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>","apa":"Hoehne, F., Lu, J., Stegner, A. R., Stutzmann, M., Brandt, M. S., Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2011). Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. <i>Physical Review Letters</i>, <i>106</i>(19). <a href=\"https://doi.org/10.1103/physrevlett.106.196101\">https://doi.org/10.1103/physrevlett.106.196101</a>","ieee":"F. Hoehne <i>et al.</i>, “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,” <i>Physical Review Letters</i>, vol. 106, no. 19, 2011, doi: <a href=\"https://doi.org/10.1103/physrevlett.106.196101\">10.1103/physrevlett.106.196101</a>.","chicago":"Hoehne, Felix, Jinming Lu, Andre R. Stegner, Martin Stutzmann, Martin S. Brandt, Martin Rohrmüller, Wolf Gero Schmidt, and Uwe Gerstmann. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” <i>Physical Review Letters</i> 106, no. 19 (2011). <a href=\"https://doi.org/10.1103/physrevlett.106.196101\">https://doi.org/10.1103/physrevlett.106.196101</a>."},"publication_status":"published","user_id":"16199","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0031-9007","1079-7114"]},"type":"journal_article","year":"2011","status":"public","date_created":"2019-10-01T09:07:32Z","publication":"Physical Review Letters","issue":"19","date_updated":"2025-12-05T10:42:11Z","_id":"13566","volume":106},{"title":"Band offsets in cubic GaN/AlN superlattices","author":[{"last_name":"Mietze","full_name":"Mietze, C.","first_name":"C."},{"last_name":"Landmann","full_name":"Landmann, M.","first_name":"M."},{"last_name":"Rauls","first_name":"E.","full_name":"Rauls, E."},{"first_name":"H.","full_name":"Machhadani, H.","last_name":"Machhadani"},{"last_name":"Sakr","full_name":"Sakr, S.","first_name":"S."},{"last_name":"Tchernycheva","first_name":"M.","full_name":"Tchernycheva, M."},{"last_name":"Julien","full_name":"Julien, F. H.","first_name":"F. H."},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"last_name":"Lischka","full_name":"Lischka, K.","first_name":"K."},{"orcid":"0000-0003-1121-3565","first_name":"Donat Josef","full_name":"As, Donat Josef","id":"14","last_name":"As"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"intvolume":"        83","doi":"10.1103/physrevb.83.195301","citation":{"ieee":"C. Mietze <i>et al.</i>, “Band offsets in cubic GaN/AlN superlattices,” <i>Physical Review B</i>, vol. 83, no. 19, 2011, doi: <a href=\"https://doi.org/10.1103/physrevb.83.195301\">10.1103/physrevb.83.195301</a>.","chicago":"Mietze, C., M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F. H. Julien, Wolf Gero Schmidt, K. Lischka, and Donat Josef As. “Band Offsets in Cubic GaN/AlN Superlattices.” <i>Physical Review B</i> 83, no. 19 (2011). <a href=\"https://doi.org/10.1103/physrevb.83.195301\">https://doi.org/10.1103/physrevb.83.195301</a>.","short":"C. Mietze, M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F.H. Julien, W.G. Schmidt, K. Lischka, D.J. As, Physical Review B 83 (2011).","apa":"Mietze, C., Landmann, M., Rauls, E., Machhadani, H., Sakr, S., Tchernycheva, M., Julien, F. H., Schmidt, W. G., Lischka, K., &#38; As, D. J. (2011). Band offsets in cubic GaN/AlN superlattices. <i>Physical Review B</i>, <i>83</i>(19). <a href=\"https://doi.org/10.1103/physrevb.83.195301\">https://doi.org/10.1103/physrevb.83.195301</a>","bibtex":"@article{Mietze_Landmann_Rauls_Machhadani_Sakr_Tchernycheva_Julien_Schmidt_Lischka_As_2011, title={Band offsets in cubic GaN/AlN superlattices}, volume={83}, DOI={<a href=\"https://doi.org/10.1103/physrevb.83.195301\">10.1103/physrevb.83.195301</a>}, number={19}, journal={Physical Review B}, author={Mietze, C. and Landmann, M. and Rauls, E. and Machhadani, H. and Sakr, S. and Tchernycheva, M. and Julien, F. H. and Schmidt, Wolf Gero and Lischka, K. and As, Donat Josef}, year={2011} }","ama":"Mietze C, Landmann M, Rauls E, et al. 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Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy. <i>Ferroelectrics</i>. 2011;420:44-48. doi:<a href=\"https://doi.org/10.1080/00150193.2011.594774\">10.1080/00150193.2011.594774</a>"},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"290"},{"_id":"35"},{"_id":"230"}]},{"title":"Group-VII point defects in ZnSe","author":[{"last_name":"dos Santos","full_name":"dos Santos, L. S.","first_name":"L. S."},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076"},{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"doi":"10.1103/physrevb.84.115201","intvolume":"        84","citation":{"short":"L.S. dos Santos, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).","bibtex":"@article{dos Santos_Schmidt_Rauls_2011, title={Group-VII point defects in ZnSe}, volume={84}, DOI={<a href=\"https://doi.org/10.1103/physrevb.84.115201\">10.1103/physrevb.84.115201</a>}, number={11}, journal={Physical Review B}, author={dos Santos, L. S. and Schmidt, Wolf Gero and Rauls, E.}, year={2011} }","mla":"dos Santos, L. S., et al. “Group-VII Point Defects in ZnSe.” <i>Physical Review B</i>, vol. 84, no. 11, 2011, doi:<a href=\"https://doi.org/10.1103/physrevb.84.115201\">10.1103/physrevb.84.115201</a>.","ieee":"L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in ZnSe,” <i>Physical Review B</i>, vol. 84, no. 11, 2011, doi: <a href=\"https://doi.org/10.1103/physrevb.84.115201\">10.1103/physrevb.84.115201</a>.","chicago":"Santos, L. S. dos, Wolf Gero Schmidt, and E. Rauls. “Group-VII Point Defects in ZnSe.” <i>Physical Review B</i> 84, no. 11 (2011). <a href=\"https://doi.org/10.1103/physrevb.84.115201\">https://doi.org/10.1103/physrevb.84.115201</a>.","ama":"dos Santos LS, Schmidt WG, Rauls E. Group-VII point defects in ZnSe. <i>Physical Review B</i>. 2011;84(11). doi:<a href=\"https://doi.org/10.1103/physrevb.84.115201\">10.1103/physrevb.84.115201</a>","apa":"dos Santos, L. S., Schmidt, W. G., &#38; Rauls, E. (2011). Group-VII point defects in ZnSe. <i>Physical Review B</i>, <i>84</i>(11). <a href=\"https://doi.org/10.1103/physrevb.84.115201\">https://doi.org/10.1103/physrevb.84.115201</a>"},"user_id":"16199","publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Physical Review B","date_created":"2019-10-01T09:03:18Z","publication_identifier":{"issn":["1098-0121","1550-235X"]},"year":"2011","type":"journal_article","language":[{"iso":"eng"}],"status":"public","_id":"13564","volume":84,"date_updated":"2025-12-05T10:42:56Z","issue":"11"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"doi":"10.1103/physrevb.83.054112","intvolume":"        83","title":"Barium titanate ground- and excited-state properties from first-principles calculations","author":[{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"full_name":"Thierfelder, C.","first_name":"C.","last_name":"Thierfelder"},{"full_name":"Wippermann, S.","first_name":"S.","last_name":"Wippermann"},{"full_name":"Sinha, T. P.","first_name":"T. P.","last_name":"Sinha"},{"orcid":"0000-0002-2717-5076","id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"citation":{"short":"S. Sanna, C. Thierfelder, S. Wippermann, T.P. Sinha, W.G. Schmidt, Physical Review B 83 (2011).","bibtex":"@article{Sanna_Thierfelder_Wippermann_Sinha_Schmidt_2011, title={Barium titanate ground- and excited-state properties from first-principles calculations}, volume={83}, DOI={<a href=\"https://doi.org/10.1103/physrevb.83.054112\">10.1103/physrevb.83.054112</a>}, number={5}, journal={Physical Review B}, author={Sanna, S. and Thierfelder, C. and Wippermann, S. and Sinha, T. P. and Schmidt, Wolf Gero}, year={2011} }","mla":"Sanna, S., et al. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.” <i>Physical Review B</i>, vol. 83, no. 5, 2011, doi:<a href=\"https://doi.org/10.1103/physrevb.83.054112\">10.1103/physrevb.83.054112</a>.","ieee":"S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “Barium titanate ground- and excited-state properties from first-principles calculations,” <i>Physical Review B</i>, vol. 83, no. 5, 2011, doi: <a href=\"https://doi.org/10.1103/physrevb.83.054112\">10.1103/physrevb.83.054112</a>.","chicago":"Sanna, S., C. Thierfelder, S. Wippermann, T. P. Sinha, and Wolf Gero Schmidt. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.” <i>Physical Review B</i> 83, no. 5 (2011). <a href=\"https://doi.org/10.1103/physrevb.83.054112\">https://doi.org/10.1103/physrevb.83.054112</a>.","ama":"Sanna S, Thierfelder C, Wippermann S, Sinha TP, Schmidt WG. Barium titanate ground- and excited-state properties from first-principles calculations. <i>Physical Review B</i>. 2011;83(5). doi:<a href=\"https://doi.org/10.1103/physrevb.83.054112\">10.1103/physrevb.83.054112</a>","apa":"Sanna, S., Thierfelder, C., Wippermann, S., Sinha, T. P., &#38; Schmidt, W. G. (2011). Barium titanate ground- and excited-state properties from first-principles calculations. <i>Physical Review B</i>, <i>83</i>(5). <a href=\"https://doi.org/10.1103/physrevb.83.054112\">https://doi.org/10.1103/physrevb.83.054112</a>"},"publication_status":"published","user_id":"16199","language":[{"iso":"eng"}],"year":"2011","type":"journal_article","publication_identifier":{"issn":["1098-0121","1550-235X"]},"status":"public","date_created":"2019-10-15T07:20:17Z","publication":"Physical Review B","funded_apc":"1","issue":"5","date_updated":"2025-12-16T07:41:16Z","_id":"13825","volume":83},{"issue":"9","volume":58,"page":"1751-1756","type":"journal_article","publication":"IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control","user_id":"16199","doi":"10.1109/tuffc.2011.2012","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Vibrational properties of the LiNbO3 z-surfaces","date_updated":"2025-12-16T07:51:55Z","_id":"13823","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0885-3010"]},"year":"2011","funded_apc":"1","date_created":"2019-10-15T07:12:33Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"290"},{"_id":"230"},{"_id":"27"}],"publication_status":"published","citation":{"chicago":"Sanna, S., Gerhard Berth, W. Hahn, A. Widhalm, Artur Zrenner, and Wolf Gero Schmidt. “Vibrational Properties of the LiNbO3 Z-Surfaces.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i> 58, no. 9 (2011): 1751–56. <a href=\"https://doi.org/10.1109/tuffc.2011.2012\">https://doi.org/10.1109/tuffc.2011.2012</a>.","ieee":"S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, vol. 58, no. 9, pp. 1751–1756, 2011, doi: <a href=\"https://doi.org/10.1109/tuffc.2011.2012\">10.1109/tuffc.2011.2012</a>.","ama":"Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Vibrational properties of the LiNbO3 z-surfaces. <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>. 2011;58(9):1751-1756. doi:<a href=\"https://doi.org/10.1109/tuffc.2011.2012\">10.1109/tuffc.2011.2012</a>","apa":"Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., &#38; Schmidt, W. G. (2011). Vibrational properties of the LiNbO3 z-surfaces. <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, <i>58</i>(9), 1751–1756. <a href=\"https://doi.org/10.1109/tuffc.2011.2012\">https://doi.org/10.1109/tuffc.2011.2012</a>","short":"S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 58 (2011) 1751–1756.","mla":"Sanna, S., et al. “Vibrational Properties of the LiNbO3 Z-Surfaces.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, vol. 58, no. 9, 2011, pp. 1751–56, doi:<a href=\"https://doi.org/10.1109/tuffc.2011.2012\">10.1109/tuffc.2011.2012</a>.","bibtex":"@article{Sanna_Berth_Hahn_Widhalm_Zrenner_Schmidt_2011, title={Vibrational properties of the LiNbO3 z-surfaces}, volume={58}, DOI={<a href=\"https://doi.org/10.1109/tuffc.2011.2012\">10.1109/tuffc.2011.2012</a>}, number={9}, journal={IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control}, author={Sanna, S. and Berth, Gerhard and Hahn, W. and Widhalm, A. and Zrenner, Artur and Schmidt, Wolf Gero}, year={2011}, pages={1751–1756} }"},"intvolume":"        58","author":[{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"},{"last_name":"Berth","id":"53","full_name":"Berth, Gerhard","first_name":"Gerhard"},{"first_name":"W.","full_name":"Hahn, W.","last_name":"Hahn"},{"last_name":"Widhalm","first_name":"A.","full_name":"Widhalm, A."},{"orcid":"0000-0002-5190-0944","id":"606","last_name":"Zrenner","first_name":"Artur","full_name":"Zrenner, Artur"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468"}]},{"title":"Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon","author":[{"last_name":"Zirkelbach","first_name":"F.","full_name":"Zirkelbach, F."},{"first_name":"B.","full_name":"Stritzker, B.","last_name":"Stritzker"},{"first_name":"K.","full_name":"Nordlund, K.","last_name":"Nordlund"},{"first_name":"J. K. N.","full_name":"Lindner, J. K. N.","last_name":"Lindner"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"}],"doi":"10.1103/physrevb.84.064126","intvolume":"        84","citation":{"chicago":"Zirkelbach, F., B. Stritzker, K. Nordlund, J. K. N. Lindner, Wolf Gero Schmidt, and E. Rauls. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” <i>Physical Review B</i> 84, no. 6 (2011). <a href=\"https://doi.org/10.1103/physrevb.84.064126\">https://doi.org/10.1103/physrevb.84.064126</a>.","ieee":"F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon,” <i>Physical Review B</i>, vol. 84, no. 6, 2011, doi: <a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>.","apa":"Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W. G., &#38; Rauls, E. (2011). Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. <i>Physical Review B</i>, <i>84</i>(6). <a href=\"https://doi.org/10.1103/physrevb.84.064126\">https://doi.org/10.1103/physrevb.84.064126</a>","ama":"Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. <i>Physical Review B</i>. 2011;84(6). doi:<a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>","short":"F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).","mla":"Zirkelbach, F., et al. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” <i>Physical Review B</i>, vol. 84, no. 6, 2011, doi:<a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>.","bibtex":"@article{Zirkelbach_Stritzker_Nordlund_Lindner_Schmidt_Rauls_2011, title={Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon}, volume={84}, DOI={<a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>}, number={6}, journal={Physical Review B}, author={Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Lindner, J. K. N. and Schmidt, Wolf Gero and Rauls, E.}, year={2011} }"},"user_id":"16199","publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"publication":"Physical Review B","date_created":"2019-10-15T07:16:32Z","funded_apc":"1","type":"journal_article","year":"2011","publication_identifier":{"issn":["1098-0121","1550-235X"]},"language":[{"iso":"eng"}],"status":"public","_id":"13824","volume":84,"date_updated":"2025-12-16T07:51:00Z","issue":"6"},{"citation":{"short":"S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, Ferroelectrics 419 (2011) 1–8.","bibtex":"@article{Sanna_Berth_Hahn_Widhalm_Zrenner_Schmidt_2011, title={Localised Phonon Modes at LiNbO3(0001) Surfaces}, volume={419}, DOI={<a href=\"https://doi.org/10.1080/00150193.2011.594396\">10.1080/00150193.2011.594396</a>}, number={1}, journal={Ferroelectrics}, publisher={Informa UK Limited}, author={Sanna, S. and Berth, Gerhard and Hahn, W. and Widhalm, A. and Zrenner, Artur and Schmidt, Wolf Gero}, year={2011}, pages={1–8} }","mla":"Sanna, S., et al. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” <i>Ferroelectrics</i>, vol. 419, no. 1, Informa UK Limited, 2011, pp. 1–8, doi:<a href=\"https://doi.org/10.1080/00150193.2011.594396\">10.1080/00150193.2011.594396</a>.","ieee":"S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,” <i>Ferroelectrics</i>, vol. 419, no. 1, pp. 1–8, 2011, doi: <a href=\"https://doi.org/10.1080/00150193.2011.594396\">10.1080/00150193.2011.594396</a>.","chicago":"Sanna, S., Gerhard Berth, W. Hahn, A. Widhalm, Artur Zrenner, and Wolf Gero Schmidt. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” <i>Ferroelectrics</i> 419, no. 1 (2011): 1–8. <a href=\"https://doi.org/10.1080/00150193.2011.594396\">https://doi.org/10.1080/00150193.2011.594396</a>.","ama":"Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Localised Phonon Modes at LiNbO3(0001) Surfaces. <i>Ferroelectrics</i>. 2011;419(1):1-8. doi:<a href=\"https://doi.org/10.1080/00150193.2011.594396\">10.1080/00150193.2011.594396</a>","apa":"Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., &#38; Schmidt, W. G. (2011). Localised Phonon Modes at LiNbO3(0001) Surfaces. <i>Ferroelectrics</i>, <i>419</i>(1), 1–8. <a href=\"https://doi.org/10.1080/00150193.2011.594396\">https://doi.org/10.1080/00150193.2011.594396</a>"},"publication_status":"published","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"}],"article_type":"original","author":[{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"},{"last_name":"Berth","id":"53","full_name":"Berth, Gerhard","first_name":"Gerhard"},{"last_name":"Hahn","full_name":"Hahn, W.","first_name":"W."},{"last_name":"Widhalm","first_name":"A.","full_name":"Widhalm, A."},{"last_name":"Zrenner","id":"606","full_name":"Zrenner, Artur","first_name":"Artur","orcid":"0000-0002-5190-0944"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"intvolume":"       419","_id":"4543","date_updated":"2025-12-16T11:29:20Z","date_created":"2018-09-20T11:26:53Z","publisher":"Informa UK Limited","language":[{"iso":"eng"}],"year":"2011","publication_identifier":{"issn":["0015-0193","1563-5112"]},"status":"public","user_id":"16199","title":"Localised Phonon Modes at LiNbO3(0001) Surfaces","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"doi":"10.1080/00150193.2011.594396","abstract":[{"lang":"eng","text":"The vibrational properties of the LiNbO3 (0001) surfaces have been investigated both from first principles and with Raman spectroscopy measurements. Firstly, the phonon modes of bulk and of the (0001) surface are calculated by means of the density functional theory. Our calculations reveal the existence of localised vibrational modes both at the positive and at the negative surface. The surface vibrations are found at energies above and within the bulk bands. Phonon modes localised at the positive and at the negative surface differ substantially. In a second step, the Raman spectra of LiNbO3 bulk and of the two surfaces have been measured. Raman spectroscopy is shown to be sensitive to differences between bulk and surface and between positive and negative surface. The calculated and measured frequencies are in agreement within the error of the method."}],"page":"1-8","volume":419,"issue":"1","publication":"Ferroelectrics","type":"journal_article"},{"date_updated":"2025-12-05T12:45:21Z","_id":"13581","language":[{"iso":"eng"}],"publication_identifier":{"issn":["1862-6351","1610-1642"]},"year":"2010","status":"public","date_created":"2019-10-01T14:34:59Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"citation":{"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>.","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} }","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>","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>.","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>."},"publication_status":"published","intvolume":"         7","author":[{"last_name":"Wippermann","full_name":"Wippermann, S.","first_name":"S."},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"last_name":"Bechstedt","first_name":"F.","full_name":"Bechstedt, F."},{"full_name":"Chandola, S.","first_name":"S.","last_name":"Chandola"},{"last_name":"Hinrichs","first_name":"K.","full_name":"Hinrichs, K."},{"last_name":"Gensch","full_name":"Gensch, M.","first_name":"M."},{"last_name":"Esser","first_name":"N.","full_name":"Esser, N."},{"last_name":"Fleischer","first_name":"K.","full_name":"Fleischer, K."},{"last_name":"McGilp","first_name":"J. F.","full_name":"McGilp, J. F."}],"issue":"2","page":"133-136","volume":7,"type":"journal_article","publication":"physica status solidi (c)","user_id":"16199","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"doi":"10.1002/pssc.200982413","title":"Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles"},{"date_updated":"2025-12-05T13:01:45Z","file_date_updated":"2020-08-30T15:07:56Z","_id":"13573","isi":"1","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"eissn":["1610-1642"],"issn":["1862-6351"]},"year":"2010","publisher":"Wiley-VCH","date_created":"2019-10-01T09:18:29Z","department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"170"}],"publication_status":"published","citation":{"short":"C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.","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} }","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>.","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>.","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>","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","author":[{"full_name":"Thierfelder, Christian","first_name":"Christian","last_name":"Thierfelder"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","first_name":"Arno","full_name":"Schindlmayr, Arno"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"article_type":"original","conference":{"end_date":"2009-07-10","name":"12th International Conference on the Formation of Semiconductor Interfaces","start_date":"2009-07-05","location":"Weimar"},"issue":"2","volume":7,"page":"362-365","type":"journal_article","publication":"Physica Status Solidi C","ddc":["530"],"quality_controlled":"1","external_id":{"isi":["000284313000057"]},"user_id":"16199","has_accepted_license":"1","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."}],"doi":"10.1002/pssc.200982473","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file":[{"file_id":"18583","access_level":"closed","content_type":"application/pdf","title":"Do we know the band gap of lithium niobate?","date_created":"2020-08-28T14:39:40Z","creator":"schindlm","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","file_size":212674,"file_name":"pssc.200982473.pdf","date_updated":"2020-08-30T15:07:56Z","relation":"main_file"}],"title":"Do we know the band gap of lithium niobate?"},{"date_updated":"2025-12-05T12:45:54Z","_id":"13574","language":[{"iso":"eng"}],"year":"2010","publication_identifier":{"issn":["1862-6351","1610-1642"]},"status":"public","date_created":"2019-10-01T09:20:03Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"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.","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} }","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>."},"publication_status":"published","intvolume":"         7","author":[{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","first_name":"Uwe","full_name":"Gerstmann, Uwe"},{"last_name":"Rohrmüller","full_name":"Rohrmüller, M.","first_name":"M."},{"first_name":"F.","full_name":"Mauri, F.","last_name":"Mauri"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt"}],"issue":"2","page":"157-160","volume":7,"type":"journal_article","publication":"physica status solidi (c)","user_id":"16199","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"doi":"10.1002/pssc.200982462","title":"Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces"}]