[{"language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"user_id":"16199","_id":"13837","status":"public","abstract":[{"text":"<jats:p>In non-annealed 6H-SiC samples that were electron irradiated at room temperature, a new EPR signal due to a S=1 defect center with exceptionally large zero-field splitting (D = +652•10-4 cm-1) has been observed under illumination. A positive sign of D demonstrates that the spin-orbit contribution to the zero-field splitting exceeds by far that of the spin-spin interaction. A principal axis of the fine structure tilted by 59° against the crystal c-axis as well as the exceptionally high zero-field splitting D can be qualitatively understood by the occurrence of additional close-lying defect levels in defect clusters resulting in comparatively large second-order spin-orbit coup¬ling. A tentative assignment to vacancy clusters is supported by the observed annealing behavior.  </jats:p>","lang":"eng"}],"publication":"Materials Science Forum","type":"journal_article","doi":"10.4028/www.scientific.net/msf.645-648.403","title":"Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC","volume":"645-648","date_created":"2019-10-15T07:44:38Z","author":[{"first_name":"Andreas","full_name":"Scholle, Andreas","last_name":"Scholle"},{"first_name":"Siegmund","full_name":"Greulich-Weber, Siegmund","last_name":"Greulich-Weber"},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"date_updated":"2025-12-16T07:45:12Z","page":"403-406","citation":{"apa":"Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., &#38; Gerstmann, U. (2010). Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. <i>Materials Science Forum</i>, <i>645–648</i>, 403–406. <a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">https://doi.org/10.4028/www.scientific.net/msf.645-648.403</a>","mla":"Scholle, Andreas, et al. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” <i>Materials Science Forum</i>, vol. 645–648, 2010, pp. 403–06, doi:<a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">10.4028/www.scientific.net/msf.645-648.403</a>.","short":"A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 645–648 (2010) 403–406.","bibtex":"@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2010, title={Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC}, volume={645–648}, DOI={<a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">10.4028/www.scientific.net/msf.645-648.403</a>}, journal={Materials Science Forum}, author={Scholle, Andreas and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2010}, pages={403–406} }","chicago":"Scholle, Andreas, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” <i>Materials Science Forum</i> 645–648 (2010): 403–6. <a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">https://doi.org/10.4028/www.scientific.net/msf.645-648.403</a>.","ieee":"A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” <i>Materials Science Forum</i>, vol. 645–648, pp. 403–406, 2010, doi: <a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">10.4028/www.scientific.net/msf.645-648.403</a>.","ama":"Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. <i>Materials Science Forum</i>. 2010;645-648:403-406. doi:<a href=\"https://doi.org/10.4028/www.scientific.net/msf.645-648.403\">10.4028/www.scientific.net/msf.645-648.403</a>"},"year":"2010","publication_identifier":{"issn":["1662-9752"]},"publication_status":"published"},{"language":[{"iso":"eng"}],"funded_apc":"1","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"302"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13843","status":"public","type":"journal_article","publication":"physica status solidi (c)","doi":"10.1002/pssc.200982423","title":"Dissociative and molecular adsorption of water onα-Al2O3(0001)","author":[{"last_name":"Wippermann","full_name":"Wippermann, S.","first_name":"S."},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"P.","last_name":"Thissen","full_name":"Thissen, P."},{"id":"194","full_name":"Grundmeier, Guido","last_name":"Grundmeier","first_name":"Guido"}],"date_created":"2019-10-15T07:55:59Z","volume":7,"date_updated":"2025-12-16T07:43:16Z","citation":{"apa":"Wippermann, S., Schmidt, W. G., Thissen, P., &#38; Grundmeier, G. (2010). Dissociative and molecular adsorption of water onα-Al2O3(0001). <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 137–140. <a href=\"https://doi.org/10.1002/pssc.200982423\">https://doi.org/10.1002/pssc.200982423</a>","short":"S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (c) 7 (2010) 137–140.","bibtex":"@article{Wippermann_Schmidt_Thissen_Grundmeier_2010, title={Dissociative and molecular adsorption of water onα-Al2O3(0001)}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982423\">10.1002/pssc.200982423</a>}, number={2}, journal={physica status solidi (c)}, author={Wippermann, S. and Schmidt, Wolf Gero and Thissen, P. and Grundmeier, Guido}, year={2010}, pages={137–140} }","mla":"Wippermann, S., et al. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 137–40, doi:<a href=\"https://doi.org/10.1002/pssc.200982423\">10.1002/pssc.200982423</a>.","ieee":"S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 137–140, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982423\">10.1002/pssc.200982423</a>.","chicago":"Wippermann, S., Wolf Gero Schmidt, P. Thissen, and Guido Grundmeier. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 137–40. <a href=\"https://doi.org/10.1002/pssc.200982423\">https://doi.org/10.1002/pssc.200982423</a>.","ama":"Wippermann S, Schmidt WG, Thissen P, Grundmeier G. Dissociative and molecular adsorption of water onα-Al2O3(0001). <i>physica status solidi (c)</i>. 2010;7(2):137-140. doi:<a href=\"https://doi.org/10.1002/pssc.200982423\">10.1002/pssc.200982423</a>"},"intvolume":"         7","page":"137-140","year":"2010","issue":"2","publication_status":"published","publication_identifier":{"issn":["1862-6351","1610-1642"]}},{"doi":"10.1103/physrevb.81.125401","title":"Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)","author":[{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."},{"first_name":"S.","full_name":"Blankenburg, S.","last_name":"Blankenburg"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"date_created":"2019-10-15T07:43:20Z","volume":81,"date_updated":"2025-12-16T07:46:10Z","citation":{"ama":"Rauls E, Blankenburg S, Schmidt WG. Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). <i>Physical Review B</i>. 2010;81(12). doi:<a href=\"https://doi.org/10.1103/physrevb.81.125401\">10.1103/physrevb.81.125401</a>","chicago":"Rauls, E., S. Blankenburg, and Wolf Gero Schmidt. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).” <i>Physical Review B</i> 81, no. 12 (2010). <a href=\"https://doi.org/10.1103/physrevb.81.125401\">https://doi.org/10.1103/physrevb.81.125401</a>.","ieee":"E. Rauls, S. Blankenburg, and W. G. Schmidt, “Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111),” <i>Physical Review B</i>, vol. 81, no. 12, 2010, doi: <a href=\"https://doi.org/10.1103/physrevb.81.125401\">10.1103/physrevb.81.125401</a>.","mla":"Rauls, E., et al. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).” <i>Physical Review B</i>, vol. 81, no. 12, 2010, doi:<a href=\"https://doi.org/10.1103/physrevb.81.125401\">10.1103/physrevb.81.125401</a>.","bibtex":"@article{Rauls_Blankenburg_Schmidt_2010, title={Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)}, volume={81}, DOI={<a href=\"https://doi.org/10.1103/physrevb.81.125401\">10.1103/physrevb.81.125401</a>}, number={12}, journal={Physical Review B}, author={Rauls, E. and Blankenburg, S. and Schmidt, Wolf Gero}, year={2010} }","short":"E. Rauls, S. Blankenburg, W.G. Schmidt, Physical Review B 81 (2010).","apa":"Rauls, E., Blankenburg, S., &#38; Schmidt, W. G. (2010). Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). <i>Physical Review B</i>, <i>81</i>(12). <a href=\"https://doi.org/10.1103/physrevb.81.125401\">https://doi.org/10.1103/physrevb.81.125401</a>"},"intvolume":"        81","year":"2010","issue":"12","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"language":[{"iso":"eng"}],"funded_apc":"1","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13836","status":"public","type":"journal_article","publication":"Physical Review B"},{"status":"public","type":"journal_article","publication":"physica status solidi (c)","funded_apc":"1","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13842","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"year":"2010","citation":{"short":"S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 145–148.","mla":"Sanna, Simone, et al. “Ab Initio Investigation of the LiNbO3(0001) Surface.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 145–48, doi:<a href=\"https://doi.org/10.1002/pssc.200982456\">10.1002/pssc.200982456</a>.","bibtex":"@article{Sanna_Gavrilenko_Schmidt_2010, title={Ab initio investigation of the LiNbO3(0001) surface}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982456\">10.1002/pssc.200982456</a>}, number={2}, journal={physica status solidi (c)}, author={Sanna, Simone and Gavrilenko, Alexander V. and Schmidt, Wolf Gero}, year={2010}, pages={145–148} }","apa":"Sanna, S., Gavrilenko, A. V., &#38; Schmidt, W. G. (2010). Ab initio investigation of the LiNbO3(0001) surface. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 145–148. <a href=\"https://doi.org/10.1002/pssc.200982456\">https://doi.org/10.1002/pssc.200982456</a>","ama":"Sanna S, Gavrilenko AV, Schmidt WG. Ab initio investigation of the LiNbO3(0001) surface. <i>physica status solidi (c)</i>. 2010;7(2):145-148. doi:<a href=\"https://doi.org/10.1002/pssc.200982456\">10.1002/pssc.200982456</a>","ieee":"S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initio investigation of the LiNbO3(0001) surface,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 145–148, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982456\">10.1002/pssc.200982456</a>.","chicago":"Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initio Investigation of the LiNbO3(0001) Surface.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 145–48. <a href=\"https://doi.org/10.1002/pssc.200982456\">https://doi.org/10.1002/pssc.200982456</a>."},"intvolume":"         7","page":"145-148","publication_status":"published","publication_identifier":{"issn":["1862-6351","1610-1642"]},"issue":"2","title":"Ab initio investigation of the LiNbO3(0001) surface","doi":"10.1002/pssc.200982456","date_updated":"2025-12-16T07:43:40Z","date_created":"2019-10-15T07:51:08Z","author":[{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"first_name":"Alexander V.","last_name":"Gavrilenko","full_name":"Gavrilenko, Alexander V."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"volume":7},{"date_created":"2019-10-15T07:49:59Z","author":[{"first_name":"S.","last_name":"Blankenburg","full_name":"Blankenburg, S."},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"volume":7,"date_updated":"2025-12-16T07:44:07Z","doi":"10.1002/pssc.200982459","title":"The physics of highly ordered molecular rows","issue":"2","publication_status":"published","publication_identifier":{"issn":["1862-6351","1610-1642"]},"citation":{"apa":"Blankenburg, S., Rauls, E., &#38; Schmidt, W. G. (2010). The physics of highly ordered molecular rows. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 153–156. <a href=\"https://doi.org/10.1002/pssc.200982459\">https://doi.org/10.1002/pssc.200982459</a>","short":"S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (c) 7 (2010) 153–156.","bibtex":"@article{Blankenburg_Rauls_Schmidt_2010, title={The physics of highly ordered molecular rows}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982459\">10.1002/pssc.200982459</a>}, number={2}, journal={physica status solidi (c)}, author={Blankenburg, S. and Rauls, E. and Schmidt, Wolf Gero}, year={2010}, pages={153–156} }","mla":"Blankenburg, S., et al. “The Physics of Highly Ordered Molecular Rows.” <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 153–56, doi:<a href=\"https://doi.org/10.1002/pssc.200982459\">10.1002/pssc.200982459</a>.","chicago":"Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 153–56. <a href=\"https://doi.org/10.1002/pssc.200982459\">https://doi.org/10.1002/pssc.200982459</a>.","ieee":"S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 153–156, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982459\">10.1002/pssc.200982459</a>.","ama":"Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. <i>physica status solidi (c)</i>. 2010;7(2):153-156. doi:<a href=\"https://doi.org/10.1002/pssc.200982459\">10.1002/pssc.200982459</a>"},"intvolume":"         7","page":"153-156","year":"2010","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13841","language":[{"iso":"eng"}],"funded_apc":"1","type":"journal_article","publication":"physica status solidi (c)","status":"public"},{"status":"public","type":"journal_article","publication":"physica status solidi (b)","language":[{"iso":"eng"}],"funded_apc":"1","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"284"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"_id":"13835","citation":{"ama":"Scholle A, Greulich-Weber S, As DJ, et al. Magnetic characterization of conductance electrons in GaN. <i>physica status solidi (b)</i>. 2010;247(7):1728-1731. doi:<a href=\"https://doi.org/10.1002/pssb.200983582\">10.1002/pssb.200983582</a>","ieee":"A. Scholle <i>et al.</i>, “Magnetic characterization of conductance electrons in GaN,” <i>physica status solidi (b)</i>, vol. 247, no. 7, pp. 1728–1731, 2010, doi: <a href=\"https://doi.org/10.1002/pssb.200983582\">10.1002/pssb.200983582</a>.","chicago":"Scholle, A., S. Greulich-Weber, Donat Josef As, Ch. Mietze, N. T. Son, C. Hemmingsson, B. Monemar, et al. “Magnetic Characterization of Conductance Electrons in GaN.” <i>Physica Status Solidi (b)</i> 247, no. 7 (2010): 1728–31. <a href=\"https://doi.org/10.1002/pssb.200983582\">https://doi.org/10.1002/pssb.200983582</a>.","apa":"Scholle, A., Greulich-Weber, S., As, D. J., Mietze, Ch., Son, N. T., Hemmingsson, C., Monemar, B., Janzén, E., Gerstmann, U., Sanna, S., Rauls, E., &#38; Schmidt, W. G. (2010). Magnetic characterization of conductance electrons in GaN. <i>Physica Status Solidi (b)</i>, <i>247</i>(7), 1728–1731. <a href=\"https://doi.org/10.1002/pssb.200983582\">https://doi.org/10.1002/pssb.200983582</a>","bibtex":"@article{Scholle_Greulich-Weber_As_Mietze_Son_Hemmingsson_Monemar_Janzén_Gerstmann_Sanna_et al._2010, title={Magnetic characterization of conductance electrons in GaN}, volume={247}, DOI={<a href=\"https://doi.org/10.1002/pssb.200983582\">10.1002/pssb.200983582</a>}, number={7}, journal={physica status solidi (b)}, author={Scholle, A. and Greulich-Weber, S. and As, Donat Josef and Mietze, Ch. and Son, N. T. and Hemmingsson, C. and Monemar, B. and Janzén, E. and Gerstmann, Uwe and Sanna, S. and et al.}, year={2010}, pages={1728–1731} }","short":"A. Scholle, S. Greulich-Weber, D.J. As, Ch. Mietze, N.T. Son, C. Hemmingsson, B. Monemar, E. Janzén, U. Gerstmann, S. Sanna, E. Rauls, W.G. Schmidt, Physica Status Solidi (b) 247 (2010) 1728–1731.","mla":"Scholle, A., et al. “Magnetic Characterization of Conductance Electrons in GaN.” <i>Physica Status Solidi (b)</i>, vol. 247, no. 7, 2010, pp. 1728–31, doi:<a href=\"https://doi.org/10.1002/pssb.200983582\">10.1002/pssb.200983582</a>."},"page":"1728-1731","intvolume":"       247","year":"2010","issue":"7","publication_status":"published","publication_identifier":{"issn":["0370-1972","1521-3951"]},"doi":"10.1002/pssb.200983582","title":"Magnetic characterization of conductance electrons in GaN","date_created":"2019-10-15T07:40:58Z","author":[{"first_name":"A.","full_name":"Scholle, A.","last_name":"Scholle"},{"first_name":"S.","last_name":"Greulich-Weber","full_name":"Greulich-Weber, S."},{"first_name":"Donat Josef","orcid":"0000-0003-1121-3565","last_name":"As","id":"14","full_name":"As, Donat Josef"},{"last_name":"Mietze","full_name":"Mietze, Ch.","first_name":"Ch."},{"last_name":"Son","full_name":"Son, N. T.","first_name":"N. T."},{"full_name":"Hemmingsson, C.","last_name":"Hemmingsson","first_name":"C."},{"first_name":"B.","last_name":"Monemar","full_name":"Monemar, B."},{"first_name":"E.","last_name":"Janzén","full_name":"Janzén, E."},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"volume":247,"date_updated":"2025-12-16T07:46:59Z"},{"title":"Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy","doi":"10.1002/pssb.200983961","date_updated":"2025-12-16T07:48:40Z","author":[{"full_name":"Speiser, E.","last_name":"Speiser","first_name":"E."},{"first_name":"S.","last_name":"Chandola","full_name":"Chandola, S."},{"first_name":"K.","full_name":"Hinrichs, K.","last_name":"Hinrichs"},{"first_name":"M.","last_name":"Gensch","full_name":"Gensch, M."},{"first_name":"C.","last_name":"Cobet","full_name":"Cobet, C."},{"last_name":"Wippermann","full_name":"Wippermann, S.","first_name":"S."},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"F.","full_name":"Bechstedt, F.","last_name":"Bechstedt"},{"first_name":"W.","full_name":"Richter, W.","last_name":"Richter"},{"full_name":"Fleischer, K.","last_name":"Fleischer","first_name":"K."},{"full_name":"McGilp, J. F.","last_name":"McGilp","first_name":"J. F."},{"first_name":"N.","full_name":"Esser, N.","last_name":"Esser"}],"date_created":"2019-10-15T07:35:55Z","volume":247,"year":"2010","citation":{"ieee":"E. Speiser <i>et al.</i>, “Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy,” <i>physica status solidi (b)</i>, vol. 247, no. 8, pp. 2033–2039, 2010, doi: <a href=\"https://doi.org/10.1002/pssb.200983961\">10.1002/pssb.200983961</a>.","chicago":"Speiser, E., S. Chandola, K. Hinrichs, M. Gensch, C. Cobet, S. Wippermann, Wolf Gero Schmidt, et al. “Metal-Insulator Transition in Si(111)-(4 × 1)/(8 × 2)-In Studied by Optical Spectroscopy.” <i>Physica Status Solidi (b)</i> 247, no. 8 (2010): 2033–39. <a href=\"https://doi.org/10.1002/pssb.200983961\">https://doi.org/10.1002/pssb.200983961</a>.","ama":"Speiser E, Chandola S, Hinrichs K, et al. 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G. (2010). GaN/LiNbO3 (0001) interface formation calculated from first-principles. <i>Applied Surface Science</i>, <i>256</i>, 5740–5743. <a href=\"https://doi.org/10.1016/j.apsusc.2010.03.098\">https://doi.org/10.1016/j.apsusc.2010.03.098</a>","mla":"Sanna, Simone, and Wolf Gero Schmidt. “GaN/LiNbO3 (0001) Interface Formation Calculated from First-Principles.” <i>Applied Surface Science</i>, vol. 256, 2010, pp. 5740–43, doi:<a href=\"https://doi.org/10.1016/j.apsusc.2010.03.098\">10.1016/j.apsusc.2010.03.098</a>.","short":"S. Sanna, W.G. Schmidt, Applied Surface Science 256 (2010) 5740–5743.","bibtex":"@article{Sanna_Schmidt_2010, title={GaN/LiNbO3 (0001) interface formation calculated from first-principles}, volume={256}, DOI={<a href=\"https://doi.org/10.1016/j.apsusc.2010.03.098\">10.1016/j.apsusc.2010.03.098</a>}, journal={Applied Surface Science}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2010}, pages={5740–5743} }","ama":"Sanna S, Schmidt WG. GaN/LiNbO3 (0001) interface formation calculated from first-principles. <i>Applied Surface Science</i>. 2010;256:5740-5743. doi:<a href=\"https://doi.org/10.1016/j.apsusc.2010.03.098\">10.1016/j.apsusc.2010.03.098</a>","ieee":"S. Sanna and W. G. Schmidt, “GaN/LiNbO3 (0001) interface formation calculated from first-principles,” <i>Applied Surface Science</i>, vol. 256, pp. 5740–5743, 2010, doi: <a href=\"https://doi.org/10.1016/j.apsusc.2010.03.098\">10.1016/j.apsusc.2010.03.098</a>.","chicago":"Sanna, Simone, and Wolf Gero Schmidt. “GaN/LiNbO3 (0001) Interface Formation Calculated from First-Principles.” <i>Applied Surface Science</i> 256 (2010): 5740–43. <a href=\"https://doi.org/10.1016/j.apsusc.2010.03.098\">https://doi.org/10.1016/j.apsusc.2010.03.098</a>."},"page":"5740-5743","intvolume":"       256","publication_status":"published","publication_identifier":{"issn":["0169-4332"]}},{"date_updated":"2025-12-16T07:50:41Z","date_created":"2019-10-15T07:24:15Z","author":[{"last_name":"Blankenburg","full_name":"Blankenburg, S.","first_name":"S."},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"volume":1,"title":"Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization","doi":"10.1021/jz101389u","publication_status":"published","publication_identifier":{"issn":["1948-7185"]},"year":"2010","citation":{"short":"S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry Letters 1 (2010) 3266–3270.","bibtex":"@article{Blankenburg_Rauls_Schmidt_2010, title={Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization}, volume={1}, DOI={<a href=\"https://doi.org/10.1021/jz101389u\">10.1021/jz101389u</a>}, journal={The Journal of Physical Chemistry Letters}, author={Blankenburg, S. and Rauls, E. and Schmidt, Wolf Gero}, year={2010}, pages={3266–3270} }","mla":"Blankenburg, S., et al. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization.” <i>The Journal of Physical Chemistry Letters</i>, vol. 1, 2010, pp. 3266–70, doi:<a href=\"https://doi.org/10.1021/jz101389u\">10.1021/jz101389u</a>.","apa":"Blankenburg, S., Rauls, E., &#38; Schmidt, W. G. (2010). Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization. <i>The Journal of Physical Chemistry Letters</i>, <i>1</i>, 3266–3270. <a href=\"https://doi.org/10.1021/jz101389u\">https://doi.org/10.1021/jz101389u</a>","ieee":"S. Blankenburg, E. Rauls, and W. G. Schmidt, “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization,” <i>The Journal of Physical Chemistry Letters</i>, vol. 1, pp. 3266–3270, 2010, doi: <a href=\"https://doi.org/10.1021/jz101389u\">10.1021/jz101389u</a>.","chicago":"Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization.” <i>The Journal of Physical Chemistry Letters</i> 1 (2010): 3266–70. <a href=\"https://doi.org/10.1021/jz101389u\">https://doi.org/10.1021/jz101389u</a>.","ama":"Blankenburg S, Rauls E, Schmidt WG. Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization. <i>The Journal of Physical Chemistry Letters</i>. 2010;1:3266-3270. doi:<a href=\"https://doi.org/10.1021/jz101389u\">10.1021/jz101389u</a>"},"page":"3266-3270","intvolume":"         1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13826","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"funded_apc":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"The Journal of Physical Chemistry Letters","status":"public"},{"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":"2025-12-16T08:02:49Z","author":[{"id":"27271","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan"},{"full_name":"Galbraith, Ian","last_name":"Galbraith","first_name":"Ian"},{"full_name":"Ruseckas, Arvydas","last_name":"Ruseckas","first_name":"Arvydas"},{"last_name":"Turnbull","full_name":"Turnbull, Graham A.","first_name":"Graham A."},{"first_name":"Ifor D. W.","last_name":"Samuel","full_name":"Samuel, Ifor D. W."}],"date_created":"2020-02-10T11:19:35Z","year":"2010","citation":{"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}, DOI={<a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>}, journal={Physical Review B}, author={Schumacher, Stefan and Galbraith, Ian and Ruseckas, Arvydas and Turnbull, Graham A. and Samuel, Ifor D. W.}, year={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>, 2010, doi:<a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>.","short":"S. Schumacher, I. Galbraith, A. Ruseckas, G.A. Turnbull, I.D.W. Samuel, Physical Review B (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>. <a href=\"https://doi.org/10.1103/physrevb.81.245407\">https://doi.org/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>, 2010. <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>, 2010, doi: <a href=\"https://doi.org/10.1103/physrevb.81.245407\">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>. Published online 2010. doi:<a href=\"https://doi.org/10.1103/physrevb.81.245407\">10.1103/physrevb.81.245407</a>"},"publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","language":[{"iso":"eng"}],"_id":"15846","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","status":"public","publication":"Physical Review B","type":"journal_article"},{"file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2020-08-30T15:13:32Z","date_created":"2020-08-28T14:38:30Z","creator":"schindlm","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","file_size":118792,"title":"Electronic structure and effective masses in strained silicon","file_name":"pssc.200982470.pdf","file_id":"18582","access_level":"closed"}],"abstract":[{"lang":"eng","text":"The structural and electronic properties of strained silicon are investigated quantitatively with ab initio computational methods. For this purpose we combine densityfunctional theory within the local‐density approximation and the GW approximation for the electronic self‐energy. From the variation of the total energy as a function of applied strain we obtain the elastic constants, Poisson ratios and related structural parameters, taking a possible internal relaxation fully into account. For biaxial tensile strain in the (001) and (111) planes we then investigate the effects on the electronic band structure. These strain configurations occur in epitaxial silicon films grown on SiGe templates along different crystallographic directions.\r\nThe tetragonal deformation resulting from (001) strain induces a valley splitting that removes the sixfold degeneracy of the conduction‐band minimum. Furthermore, strain in any direction causes the band structure to warp. We present quantitative results for the electron effective mass, derived from the curvature of the conduction band, as a function of strain and discuss the implications for the mobility of the charge carriers. The inclusion of proper self‐energy corrections within the GW approximation in our work not only yields band gaps in much better agreement with experimental measurements than the localdensity approximation, but also predicts slightly larger electron effective masses."}],"publication":"Physica Status Solidi C","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000284313000081"]},"year":"2010","issue":"2","quality_controlled":"1","title":"Electronic structure and effective masses in strained silicon","date_created":"2020-08-28T11:35:38Z","publisher":"Wiley-VCH","status":"public","type":"journal_article","file_date_updated":"2020-08-30T15:13:32Z","isi":"1","article_type":"original","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"user_id":"16199","_id":"18562","intvolume":"         7","page":"460-463","citation":{"short":"M. Bouhassoune, A. Schindlmayr, Physica Status Solidi C 7 (2010) 460–463.","mla":"Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and Effective Masses in Strained Silicon.” <i>Physica Status Solidi C</i>, vol. 7, no. 2, Wiley-VCH, 2010, pp. 460–63, doi:<a href=\"https://doi.org/10.1002/pssc.200982470\">10.1002/pssc.200982470</a>.","bibtex":"@article{Bouhassoune_Schindlmayr_2010, title={Electronic structure and effective masses in strained silicon}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/pssc.200982470\">10.1002/pssc.200982470</a>}, number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Bouhassoune, Mohammed and Schindlmayr, Arno}, year={2010}, pages={460–463} }","apa":"Bouhassoune, M., &#38; Schindlmayr, A. (2010). Electronic structure and effective masses in strained silicon. <i>Physica Status Solidi C</i>, <i>7</i>(2), 460–463. <a href=\"https://doi.org/10.1002/pssc.200982470\">https://doi.org/10.1002/pssc.200982470</a>","ama":"Bouhassoune M, Schindlmayr A. Electronic structure and effective masses in strained silicon. <i>Physica Status Solidi C</i>. 2010;7(2):460-463. doi:<a href=\"https://doi.org/10.1002/pssc.200982470\">10.1002/pssc.200982470</a>","chicago":"Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and Effective Masses in Strained Silicon.” <i>Physica Status Solidi C</i> 7, no. 2 (2010): 460–63. <a href=\"https://doi.org/10.1002/pssc.200982470\">https://doi.org/10.1002/pssc.200982470</a>.","ieee":"M. Bouhassoune and A. Schindlmayr, “Electronic structure and effective masses in strained silicon,” <i>Physica Status Solidi C</i>, vol. 7, no. 2, pp. 460–463, 2010, doi: <a href=\"https://doi.org/10.1002/pssc.200982470\">10.1002/pssc.200982470</a>."},"publication_identifier":{"eissn":["1610-1642"],"issn":["1862-6351"]},"has_accepted_license":"1","publication_status":"published","conference":{"name":"12th International Conference on the Formation of Semiconductor Interfaces","start_date":"2009-07-05","end_date":"2009-07-10","location":"Weimar"},"doi":"10.1002/pssc.200982470","volume":7,"author":[{"first_name":"Mohammed","full_name":"Bouhassoune, Mohammed","last_name":"Bouhassoune"},{"id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"}],"date_updated":"2025-12-16T08:10:05Z"},{"type":"book_chapter","status":"public","editor":[{"first_name":"Franz Michael","last_name":"Dolg","full_name":"Dolg, Franz Michael"}],"user_id":"16199","series_title":"Progress in Physical Chemistry","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"_id":"18549","publication_status":"published","publication_identifier":{"isbn":["978-3-486-59827-8"],"eisbn":["978-3-486-71163-9"]},"citation":{"apa":"Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., &#38; Blügel, S. (2010). First-principles calculation of electronic excitations in solids with SPEX. In F. M. Dolg (Ed.), <i>Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics</i> (Vol. 3, pp. 67–78). Oldenbourg. <a href=\"https://doi.org/10.1524/9783486711639.67\">https://doi.org/10.1524/9783486711639.67</a>","bibtex":"@inbook{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, place={München}, series={Progress in Physical Chemistry}, title={First-principles calculation of electronic excitations in solids with SPEX}, volume={3}, DOI={<a href=\"https://doi.org/10.1524/9783486711639.67\">10.1524/9783486711639.67</a>}, booktitle={Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics}, publisher={Oldenbourg}, author={Schindlmayr, Arno and Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, editor={Dolg, Franz Michael}, year={2010}, pages={67–78}, collection={Progress in Physical Chemistry} }","mla":"Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations in Solids with SPEX.” <i>Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics</i>, edited by Franz Michael Dolg, vol. 3, Oldenbourg, 2010, pp. 67–78, doi:<a href=\"https://doi.org/10.1524/9783486711639.67\">10.1524/9783486711639.67</a>.","short":"A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, in: F.M. Dolg (Ed.), Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics, Oldenbourg, München, 2010, pp. 67–78.","ama":"Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation of electronic excitations in solids with SPEX. In: Dolg FM, ed. <i>Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics</i>. Vol 3. Progress in Physical Chemistry. Oldenbourg; 2010:67-78. doi:<a href=\"https://doi.org/10.1524/9783486711639.67\">10.1524/9783486711639.67</a>","ieee":"A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles calculation of electronic excitations in solids with SPEX,” in <i>Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics</i>, vol. 3, F. M. Dolg, Ed. München: Oldenbourg, 2010, pp. 67–78.","chicago":"Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel. “First-Principles Calculation of Electronic Excitations in Solids with SPEX.” In <i>Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics</i>, edited by Franz Michael Dolg, 3:67–78. Progress in Physical Chemistry. München: Oldenbourg, 2010. <a href=\"https://doi.org/10.1524/9783486711639.67\">https://doi.org/10.1524/9783486711639.67</a>."},"page":"67-78","intvolume":"         3","place":"München","author":[{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","id":"458","first_name":"Arno"},{"first_name":"Christoph","full_name":"Friedrich, Christoph","last_name":"Friedrich"},{"last_name":"Şaşıoğlu","full_name":"Şaşıoğlu, Ersoy","first_name":"Ersoy"},{"full_name":"Blügel, Stefan","last_name":"Blügel","first_name":"Stefan"}],"volume":3,"date_updated":"2025-12-16T08:09:01Z","doi":"10.1524/9783486711639.67","publication":"Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics","abstract":[{"text":"We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the full-potential linearized augmented-plane-wave (FLAPW) method, which treats core and valence electrons on an equal footing and can be applied to a wide range of materials, including transition metals and rare earths. After a discussion of essential features that contribute to the high numerical efficiency of the code, we present illustrative results for quasiparticle band structures calculated within the GW approximation for the electronic self-energy, electron-energy-loss spectra with inter- and intraband transitions as well as local-field effects, and spin-wave spectra of itinerant ferromagnets. In all cases the inclusion of many-body correlation terms leads to very good quantitative agreement with experimental spectroscopies.","lang":"eng"}],"language":[{"iso":"eng"}],"quality_controlled":"1","year":"2010","date_created":"2020-08-28T11:03:04Z","publisher":"Oldenbourg","title":"First-principles calculation of electronic excitations in solids with SPEX"},{"citation":{"bibtex":"@article{Şaşıoğlu_Schindlmayr_Friedrich_Freimuth_Blügel_2010, title={Wannier-function approach to spin excitations in solids}, volume={81}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">10.1103/PhysRevB.81.054434</a>}, number={5054434}, journal={Physical Review B}, publisher={American Physical Society}, author={Şaşıoğlu, Ersoy and Schindlmayr, Arno and Friedrich, Christoph and Freimuth, Frank and Blügel, Stefan}, year={2010} }","short":"E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, S. Blügel, Physical Review B 81 (2010).","mla":"Şaşıoğlu, Ersoy, et al. “Wannier-Function Approach to Spin Excitations in Solids.” <i>Physical Review B</i>, vol. 81, no. 5, 054434, American Physical Society, 2010, doi:<a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">10.1103/PhysRevB.81.054434</a>.","apa":"Şaşıoğlu, E., Schindlmayr, A., Friedrich, C., Freimuth, F., &#38; Blügel, S. (2010). Wannier-function approach to spin excitations in solids. <i>Physical Review B</i>, <i>81</i>(5), Article 054434. <a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">https://doi.org/10.1103/PhysRevB.81.054434</a>","ama":"Şaşıoğlu E, Schindlmayr A, Friedrich C, Freimuth F, Blügel S. Wannier-function approach to spin excitations in solids. <i>Physical Review B</i>. 2010;81(5). doi:<a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">10.1103/PhysRevB.81.054434</a>","chicago":"Şaşıoğlu, Ersoy, Arno Schindlmayr, Christoph Friedrich, Frank Freimuth, and Stefan Blügel. “Wannier-Function Approach to Spin Excitations in Solids.” <i>Physical Review B</i> 81, no. 5 (2010). <a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">https://doi.org/10.1103/PhysRevB.81.054434</a>.","ieee":"E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, and S. Blügel, “Wannier-function approach to spin excitations in solids,” <i>Physical Review B</i>, vol. 81, no. 5, Art. no. 054434, 2010, doi: <a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">10.1103/PhysRevB.81.054434</a>."},"intvolume":"        81","publication_status":"published","publication_identifier":{"issn":["1098-0121"],"eissn":["1550-235X"]},"has_accepted_license":"1","doi":"10.1103/PhysRevB.81.054434","date_updated":"2025-12-16T11:09:51Z","oa":"1","author":[{"first_name":"Ersoy","last_name":"Şaşıoğlu","full_name":"Şaşıoğlu, Ersoy"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"last_name":"Friedrich","full_name":"Friedrich, Christoph","first_name":"Christoph"},{"first_name":"Frank","full_name":"Freimuth, Frank","last_name":"Freimuth"},{"first_name":"Stefan","full_name":"Blügel, Stefan","last_name":"Blügel"}],"volume":81,"status":"public","type":"journal_article","article_number":"054434","article_type":"original","isi":"1","file_date_updated":"2020-08-30T15:06:10Z","_id":"18560","user_id":"16199","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"year":"2010","quality_controlled":"1","issue":"5","title":"Wannier-function approach to spin excitations in solids","publisher":"American Physical Society","date_created":"2020-08-28T11:31:26Z","abstract":[{"lang":"eng","text":"We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle spin-flip Stoner excitations and collective spin-wave modes, can be obtained. The susceptibility is derived from many-body perturbation theory and includes dynamic correlation through a summation over ladder diagrams that describe the coupling of electrons and holes with opposite spins. In contrast to earlier studies, we do not use a model potential with adjustable parameters for the electron-hole interaction but employ the random-phase approximation. To reduce the numerical cost for the calculation of the four-point scattering matrix we perform a projection onto maximally localized Wannier functions, which allows us to truncate the matrix efficiently by exploiting the short spatial range of electronic correlation in the partially filled d or f orbitals. Our implementation is based on the full-potential linearized augmented-plane-wave method. Starting from a ground-state calculation within the local-spin-density approximation (LSDA), we first analyze the matrix elements of the screened Coulomb potential in the Wannier basis for the 3d transition-metal series. In particular, we discuss the differences between a constrained nonmagnetic and a proper spin-polarized treatment for the ferromagnets Fe, Co, and Ni. The spectrum of single-particle and collective spin excitations in fcc Ni is then studied in detail. The calculated spin-wave dispersion is in good overall agreement with experimental data and contains both an acoustic and an optical branch for intermediate wave vectors along the [100] direction. In addition, we find evidence for a similar double-peak structure in the spectral function along the [111] direction. To investigate the influence of static correlation we finally consider LSDA+U as an alternative starting point and show that, together with an improved description of the Fermi surface, it yields a more accurate quantitative value for the spin-wave stiffness constant, which is overestimated in the LSDA."}],"file":[{"relation":"main_file","content_type":"application/pdf","file_size":711970,"description":"© 2010 American Physical Society","title":"Wannier-function approach to spin excitations in solids","file_id":"18561","file_name":"PhysRevB.81.054434.pdf","access_level":"open_access","date_updated":"2020-08-30T15:06:10Z","date_created":"2020-08-28T11:33:17Z","creator":"schindlm"}],"publication":"Physical Review B","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"arxiv":["1002.4897"],"isi":["000274998000084"]}},{"status":"public","type":"journal_article","article_type":"original","isi":"1","file_date_updated":"2020-08-30T15:04:39Z","_id":"18557","user_id":"16199","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"citation":{"apa":"Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., &#38; Blügel, S. (2010). First-principles calculation of electronic excitations in solids with SPEX. <i>Zeitschrift Für Physikalische Chemie</i>, <i>224</i>(3–4), 357–368. <a href=\"https://doi.org/10.1524/zpch.2010.6110\">https://doi.org/10.1524/zpch.2010.6110</a>","short":"A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, Zeitschrift Für Physikalische Chemie 224 (2010) 357–368.","mla":"Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations in Solids with SPEX.” <i>Zeitschrift Für Physikalische Chemie</i>, vol. 224, no. 3–4, Oldenbourg, 2010, pp. 357–68, doi:<a href=\"https://doi.org/10.1524/zpch.2010.6110\">10.1524/zpch.2010.6110</a>.","bibtex":"@article{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, title={First-principles calculation of electronic excitations in solids with SPEX}, volume={224}, DOI={<a href=\"https://doi.org/10.1524/zpch.2010.6110\">10.1524/zpch.2010.6110</a>}, number={3–4}, journal={Zeitschrift für Physikalische Chemie}, publisher={Oldenbourg}, author={Schindlmayr, Arno and Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, year={2010}, pages={357–368} }","ama":"Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation of electronic excitations in solids with SPEX. <i>Zeitschrift für Physikalische Chemie</i>. 2010;224(3-4):357-368. doi:<a href=\"https://doi.org/10.1524/zpch.2010.6110\">10.1524/zpch.2010.6110</a>","chicago":"Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel. “First-Principles Calculation of Electronic Excitations in Solids with SPEX.” <i>Zeitschrift Für Physikalische Chemie</i> 224, no. 3–4 (2010): 357–68. <a href=\"https://doi.org/10.1524/zpch.2010.6110\">https://doi.org/10.1524/zpch.2010.6110</a>.","ieee":"A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles calculation of electronic excitations in solids with SPEX,” <i>Zeitschrift für Physikalische Chemie</i>, vol. 224, no. 3–4, pp. 357–368, 2010, doi: <a href=\"https://doi.org/10.1524/zpch.2010.6110\">10.1524/zpch.2010.6110</a>."},"page":"357-368","intvolume":"       224","publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["0942-9352"],"eissn":["2196-7156"]},"doi":"10.1524/zpch.2010.6110","date_updated":"2025-12-16T11:09:01Z","author":[{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"first_name":"Christoph","last_name":"Friedrich","full_name":"Friedrich, Christoph"},{"full_name":"Şaşıoğlu, Ersoy","last_name":"Şaşıoğlu","first_name":"Ersoy"},{"first_name":"Stefan","full_name":"Blügel, Stefan","last_name":"Blügel"}],"volume":224,"abstract":[{"lang":"eng","text":"We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the full-potential linearized augmented-plane-wave (FLAPW) method, which treats core and valence electrons on an equal footing and can be applied to a wide range of materials, including transition metals and rare earths. After a discussion of essential features that contribute to the high numerical efficiency of the code, we present illustrative results for quasiparticle band structures calculated within the GW approximation for the electronic self-energy, electron-energy-loss spectra with inter- and intraband transitions as well as local-field effects, and spin-wave spectra of itinerant ferromagnets. In all cases the inclusion of many-body correlation terms leads to very good quantitative agreement with experimental spectroscopies."}],"file":[{"content_type":"application/pdf","relation":"main_file","creator":"schindlm","date_created":"2020-08-28T14:34:10Z","date_updated":"2020-08-30T15:04:39Z","file_name":"zpch.2010.6110.pdf","access_level":"closed","file_id":"18581","title":"First-principles calculation of electronic excitations in solids with SPEX","description":"© 2010 Oldenbourg Wissenschaftsverlag, München","file_size":912086}],"publication":"Zeitschrift für Physikalische Chemie","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000281124800006"],"arxiv":["1110.1596"]},"year":"2010","quality_controlled":"1","issue":"3-4","title":"First-principles calculation of electronic excitations in solids with SPEX","publisher":"Oldenbourg","date_created":"2020-08-28T11:20:50Z"}]