[{"volume":93,"ddc":["530"],"user_id":"16199","publisher":"American Physical Society","_id":"10024","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000370794800004"]},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","citation":{"mla":"Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i>, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","ama":"Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>. 2016;93(7). doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>","bibtex":"@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects}, volume={93}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>}, number={7075205}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }","apa":"Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>, <i>93</i>(7), Article 075205. <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>","ieee":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” <i>Physical Review B</i>, vol. 93, no. 7, Art. no. 075205, 2016, doi: <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","short":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).","chicago":"Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i> 93, no. 7 (2016). <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>."},"isi":"1","file_date_updated":"2020-08-30T14:39:23Z","doi":"10.1103/PhysRevB.93.075205","language":[{"iso":"eng"}],"article_number":"075205","intvolume":"        93","article_type":"original","date_updated":"2025-12-05T09:59:57Z","publication_status":"published","publication_identifier":{"issn":["2469-9950"],"eissn":["2469-9969"]},"author":[{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"}],"year":"2016","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-05-29T07:50:59Z","file":[{"date_updated":"2020-08-30T14:39:23Z","relation":"main_file","access_level":"open_access","file_size":1314637,"file_name":"PhysRevB.93.075205.pdf","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","content_type":"application/pdf","file_id":"18469","creator":"schindlm","description":"© 2016 American Physical Society","date_created":"2020-08-27T20:36:43Z"}],"abstract":[{"text":"The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band.","lang":"eng"}],"issue":"7","publication":"Physical Review B"},{"date_updated":"2025-12-05T09:58:55Z","publication_status":"published","intvolume":"       253","article_type":"original","year":"2016","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","id":"458"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"publication_identifier":{"eissn":["1521-3951"],"issn":["0370-1972"]},"doi":"10.1002/pssb.201552576","language":[{"iso":"eng"}],"abstract":[{"lang":"eng","text":"The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are calculated within density‐functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic‐mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order‐disorder type phase transition."}],"issue":"4","publication":"Physica Status Solidi B","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"file":[{"relation":"main_file","date_updated":"2020-08-30T14:41:39Z","file_name":"pssb.201552576.pdf","file_size":402594,"access_level":"closed","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","file_id":"18577","content_type":"application/pdf","creator":"schindlm","description":"© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","date_created":"2020-08-28T14:22:11Z"}],"date_created":"2019-05-29T07:52:52Z","has_accepted_license":"1","status":"public","ddc":["530"],"user_id":"16199","volume":253,"page":"683-689","publisher":"Wiley-VCH","_id":"10025","quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2020-08-30T14:41:39Z","isi":"1","citation":{"ieee":"M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” <i>Physica Status Solidi B</i>, vol. 253, no. 4, pp. 683–689, 2016, doi: <a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","apa":"Friedrich, M., Schindlmayr, A., Schmidt, W. G., &#38; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>, <i>253</i>(4), 683–689. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>","chicago":"Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i> 253, no. 4 (2016): 683–89. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>.","short":"M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.","mla":"Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i>, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","bibtex":"@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}, volume={253}, DOI={<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>}, number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016}, pages={683–689} }","ama":"Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>. 2016;253(4):683-689. doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>"},"external_id":{"isi":["000374142500015"]}},{"file_date_updated":"2020-08-30T14:46:56Z","citation":{"short":"M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).","chicago":"Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i> 27, no. 38 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>.","ieee":"M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, Art. no. 385402, 2015, doi: <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>.","apa":"Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(38), Article 385402. <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>","bibtex":"@article{Friedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title={Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>}, number={38385402}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Michael and Riefer, Arthur and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2015} }","ama":"Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>. 2015;27(38). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>","mla":"Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>."},"isi":"1","quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"pmid":["26337951"],"isi":["000362549700004"]},"status":"public","has_accepted_license":"1","publisher":"IOP Publishing","_id":"10030","user_id":"16199","ddc":["530"],"volume":27,"issue":"38","publication":"Journal of Physics: Condensed Matter","abstract":[{"text":"The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches from the continuum of acoustic and lower optical phonon states. This result leads to specific heat capacites in close agreement with experimental measurements in the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence on the phonon wave vectors, especially near Γ. Integrated over all phonon modes, our results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements.","lang":"eng"}],"file":[{"date_updated":"2020-08-30T14:46:56Z","relation":"main_file","file_size":1793430,"access_level":"closed","file_name":"Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","content_type":"application/pdf","file_id":"18578","creator":"schindlm","description":"© 2015 IOP Publishing Ltd","date_created":"2020-08-28T14:24:23Z"}],"date_created":"2019-05-29T08:41:18Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"year":"2015","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"}],"publication_status":"published","date_updated":"2025-12-05T10:00:42Z","article_type":"original","intvolume":"        27","article_number":"385402","language":[{"iso":"eng"}],"doi":"10.1088/0953-8984/27/38/385402","pmid":"1"},{"abstract":[{"lang":"eng","text":"Using ab initio computational methods, we study the structural and electronic properties of strained silicon, which has emerged as a promising technology to improve the performance of silicon-based metal-oxide-semiconductor field-effect transistors. In particular, higher electron mobilities are observed in n-doped samples with monoclinic strain along the [110] direction, and experimental evidence relates this to changes in the effective mass as well as the scattering rates. To assess the relative importance of these two factors, we combine density-functional theory in the local-density approximation with the GW approximation for the electronic self-energy and investigate the effect of uniaxial and biaxial strains along the [110] direction on the structural and electronic properties of Si. Longitudinal and transverse components of the electron effective mass as a function of the strain are derived from fits to the quasiparticle band structure and a diagonalization of the full effective-mass tensor. The changes in the effective masses and the energy splitting of the conduction-band valleys for uniaxial and biaxial strains as well as their impact on the electron mobility are analyzed. The self-energy corrections within GW lead to band gaps in excellent agreement with experimental measurements and slightly larger effective masses than in the local-density approximation."}],"publication":"Advances in Condensed Matter Physics","type":"journal_article","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"file":[{"creator":"schindlm","date_created":"2020-08-28T09:42:44Z","description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","access_level":"open_access","file_size":560248,"file_name":"453125.pdf","date_updated":"2020-08-30T14:45:29Z","relation":"main_file","content_type":"application/pdf","file_id":"18540","title":"Ab initio study of strain effects on the quasiparticle bands and effective masses in silicon"}],"date_created":"2020-08-27T20:45:37Z","publication_status":"published","date_updated":"2025-12-16T11:08:01Z","article_type":"original","intvolume":"      2015","title":"Ab initio study of strain effects on the quasiparticle bands and effective masses in silicon","year":"2015","publication_identifier":{"eissn":["1687-8124"],"issn":["1687-8108"]},"author":[{"first_name":"Mohammed","last_name":"Bouhassoune","full_name":"Bouhassoune, Mohammed"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"}],"doi":"10.1155/2015/453125","article_number":"453125","language":[{"iso":"eng"}],"quality_controlled":"1","file_date_updated":"2020-08-30T14:45:29Z","citation":{"ama":"Bouhassoune M, Schindlmayr A. Ab initio study of strain effects on the quasiparticle bands and effective masses in silicon. <i>Advances in Condensed Matter Physics</i>. 2015;2015. doi:<a href=\"https://doi.org/10.1155/2015/453125\">10.1155/2015/453125</a>","bibtex":"@article{Bouhassoune_Schindlmayr_2015, title={Ab initio study of strain effects on the quasiparticle bands and effective masses in silicon}, volume={2015}, DOI={<a href=\"https://doi.org/10.1155/2015/453125\">10.1155/2015/453125</a>}, number={453125}, journal={Advances in Condensed Matter Physics}, publisher={Hindawi}, author={Bouhassoune, Mohammed and Schindlmayr, Arno}, year={2015} }","mla":"Bouhassoune, Mohammed, and Arno Schindlmayr. “Ab Initio Study of Strain Effects on the Quasiparticle Bands and Effective Masses in Silicon.” <i>Advances in Condensed Matter Physics</i>, vol. 2015, 453125, Hindawi, 2015, doi:<a href=\"https://doi.org/10.1155/2015/453125\">10.1155/2015/453125</a>.","short":"M. Bouhassoune, A. Schindlmayr, Advances in Condensed Matter Physics 2015 (2015).","chicago":"Bouhassoune, Mohammed, and Arno Schindlmayr. “Ab Initio Study of Strain Effects on the Quasiparticle Bands and Effective Masses in Silicon.” <i>Advances in Condensed Matter Physics</i> 2015 (2015). <a href=\"https://doi.org/10.1155/2015/453125\">https://doi.org/10.1155/2015/453125</a>.","apa":"Bouhassoune, M., &#38; Schindlmayr, A. (2015). Ab initio study of strain effects on the quasiparticle bands and effective masses in silicon. <i>Advances in Condensed Matter Physics</i>, <i>2015</i>, Article 453125. <a href=\"https://doi.org/10.1155/2015/453125\">https://doi.org/10.1155/2015/453125</a>","ieee":"M. Bouhassoune and A. Schindlmayr, “Ab initio study of strain effects on the quasiparticle bands and effective masses in silicon,” <i>Advances in Condensed Matter Physics</i>, vol. 2015, Art. no. 453125, 2015, doi: <a href=\"https://doi.org/10.1155/2015/453125\">10.1155/2015/453125</a>."},"isi":"1","oa":"1","external_id":{"isi":["000350656500001"]},"has_accepted_license":"1","status":"public","user_id":"16199","ddc":["530"],"volume":2015,"_id":"18470","publisher":"Hindawi"},{"publisher":"Springer","_id":"18471","page":"259-301","editor":[{"first_name":"Cristiana","last_name":"Di Valentin","full_name":"Di Valentin, Cristiana"},{"full_name":"Botti, Silvana","last_name":"Botti","first_name":"Silvana"},{"first_name":"Matteo","last_name":"Cococcioni","full_name":"Cococcioni, Matteo"}],"volume":347,"ddc":["530"],"user_id":"16199","status":"public","has_accepted_license":"1","place":"Berlin, Heidelberg","external_id":{"isi":["000356811000008"],"pmid":["24577607"]},"citation":{"mla":"Friedrich, Christoph, et al. “Spin Excitations in Solids from Many-Body Perturbation Theory.” <i>First Principles Approaches to Spectroscopic Properties of Complex Materials</i>, edited by Cristiana Di Valentin et al., vol. 347, Springer, 2014, pp. 259–301, doi:<a href=\"https://doi.org/10.1007/128_2013_518\">10.1007/128_2013_518</a>.","bibtex":"@inbook{Friedrich_Şaşıoğlu_Müller_Schindlmayr_Blügel_2014, place={Berlin, Heidelberg}, series={ Topics in Current Chemistry}, title={Spin excitations in solids from many-body perturbation theory}, volume={347}, DOI={<a href=\"https://doi.org/10.1007/128_2013_518\">10.1007/128_2013_518</a>}, booktitle={First Principles Approaches to Spectroscopic Properties of Complex Materials}, publisher={Springer}, author={Friedrich, Christoph and Şaşıoğlu, Ersoy and Müller, Mathias and Schindlmayr, Arno and Blügel, Stefan}, editor={Di Valentin, Cristiana and Botti, Silvana and Cococcioni, Matteo}, year={2014}, pages={259–301}, collection={ Topics in Current Chemistry} }","ama":"Friedrich C, Şaşıoğlu E, Müller M, Schindlmayr A, Blügel S. Spin excitations in solids from many-body perturbation theory. In: Di Valentin C, Botti S, Cococcioni M, eds. <i>First Principles Approaches to Spectroscopic Properties of Complex Materials</i>. Vol 347.  Topics in Current Chemistry. Springer; 2014:259-301. doi:<a href=\"https://doi.org/10.1007/128_2013_518\">10.1007/128_2013_518</a>","ieee":"C. Friedrich, E. Şaşıoğlu, M. Müller, A. Schindlmayr, and S. Blügel, “Spin excitations in solids from many-body perturbation theory,” in <i>First Principles Approaches to Spectroscopic Properties of Complex Materials</i>, vol. 347, C. Di Valentin, S. Botti, and M. Cococcioni, Eds. Berlin, Heidelberg: Springer, 2014, pp. 259–301.","apa":"Friedrich, C., Şaşıoğlu, E., Müller, M., Schindlmayr, A., &#38; Blügel, S. (2014). Spin excitations in solids from many-body perturbation theory. In C. Di Valentin, S. Botti, &#38; M. Cococcioni (Eds.), <i>First Principles Approaches to Spectroscopic Properties of Complex Materials</i> (Vol. 347, pp. 259–301). Springer. <a href=\"https://doi.org/10.1007/128_2013_518\">https://doi.org/10.1007/128_2013_518</a>","chicago":"Friedrich, Christoph, Ersoy Şaşıoğlu, Mathias Müller, Arno Schindlmayr, and Stefan Blügel. “Spin Excitations in Solids from Many-Body Perturbation Theory.” In <i>First Principles Approaches to Spectroscopic Properties of Complex Materials</i>, edited by Cristiana Di Valentin, Silvana Botti, and Matteo Cococcioni, 347:259–301.  Topics in Current Chemistry. Berlin, Heidelberg: Springer, 2014. <a href=\"https://doi.org/10.1007/128_2013_518\">https://doi.org/10.1007/128_2013_518</a>.","short":"C. Friedrich, E. Şaşıoğlu, M. Müller, A. Schindlmayr, S. Blügel, in: C. Di Valentin, S. Botti, M. Cococcioni (Eds.), First Principles Approaches to Spectroscopic Properties of Complex Materials, Springer, Berlin, Heidelberg, 2014, pp. 259–301."},"isi":"1","file_date_updated":"2020-08-30T14:48:45Z","quality_controlled":"1","language":[{"iso":"eng"}],"series_title":" Topics in Current Chemistry","pmid":"1","doi":"10.1007/128_2013_518","publication_identifier":{"issn":["0340-1022"],"eissn":["1436-5049"],"isbn":["978-3-642-55067-6"],"eisbn":["978-3-642-55068-3"]},"author":[{"full_name":"Friedrich, Christoph","first_name":"Christoph","last_name":"Friedrich"},{"first_name":"Ersoy","last_name":"Şaşıoğlu","full_name":"Şaşıoğlu, Ersoy"},{"last_name":"Müller","first_name":"Mathias","full_name":"Müller, Mathias"},{"id":"458","orcid":"0000-0002-4855-071X","first_name":"Arno","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno"},{"full_name":"Blügel, Stefan","first_name":"Stefan","last_name":"Blügel"}],"year":"2014","title":"Spin excitations in solids from many-body perturbation theory","intvolume":"       347","date_updated":"2025-12-16T08:06:12Z","publication_status":"published","date_created":"2020-08-27T21:00:45Z","file":[{"relation":"main_file","date_updated":"2020-08-30T14:48:45Z","file_name":"Friedrich2014_Chapter_SpinExcitationsInSolidsFromMan.pdf","file_size":1061365,"access_level":"closed","title":"Spin excitations in solids from many-body perturbation theory","file_id":"18584","content_type":"application/pdf","creator":"schindlm","description":"© 2014 Springer-Verlag, Berlin, Heidelberg","date_created":"2020-08-28T15:19:57Z"}],"department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"230"}],"type":"book_chapter","publication":"First Principles Approaches to Spectroscopic Properties of Complex Materials","abstract":[{"lang":"eng","text":"Collective spin excitations form a fundamental class of excitations in magnetic materials. As their energy reaches down to only a few meV, they are present at all temperatures and substantially influence the properties of magnetic systems. To study the spin excitations in solids from first principles, we have developed a computational scheme based on many-body perturbation theory within the full-potential linearized augmented plane-wave (FLAPW) method. The main quantity of interest is the dynamical transverse spin susceptibility or magnetic response function, from which magnetic excitations, including single-particle spin-flip Stoner excitations and collective spin-wave modes as well as their lifetimes, can be obtained. In order to describe spin waves we include appropriate vertex corrections in the form of a multiple-scattering T matrix, which describes the coupling of electrons and holes with different spins. The electron–hole interaction incorporates the screening of the many-body system within the random-phase approximation. To reduce the numerical cost in evaluating the four-point T matrix, we exploit a transformation to maximally localized Wannier functions that takes advantage of the short spatial range of electronic correlation in the partially filled d or f orbitals of magnetic materials. The theory and the implementation are discussed in detail. In particular, we show how the magnetic response function can be evaluated for arbitrary k points. This enables the calculation of smooth dispersion curves, allowing one to study fine details in the k dependence of the spin-wave spectra. We also demonstrate how spatial and time-reversal symmetry can be exploited to accelerate substantially the computation of the four-point quantities. As an illustration, we present spin-wave spectra and dispersions for the elementary ferromagnet bcc Fe, B2-type tetragonal FeCo, and CrO2 calculated with our scheme. The results are in good agreement with available experimental data."}]},{"publication":"Many-Electron Approaches in Physics, Chemistry and Mathematics","abstract":[{"text":"Many-body perturbation theory is a well-established ab initio electronic-structure method based on Green functions. Although computationally more demanding than density functional theory, it has the distinct advantage that the exact expressions for all relevant observables, including the ground-state total energy, in terms of the Green function are known explicitly. The most important application, however, lies in the calculation of excited states, whose energies correspond directly to the poles of the Green function in the complex frequency plane. The accuracy of results obtained within this framework is only limited by the choice of the exchange-correlation self-energy, which must still be approximated in actual implementations. In this respect, the GW approximation has proved highly successful for systems governed by the Coulomb interaction. It yields band structures of solids, including the band gaps of semiconductors, as well as atomic and molecular ionization energies in very good quantitative agreement with experimental photoemission data.","lang":"eng"}],"date_created":"2020-08-27T21:11:43Z","file":[{"content_type":"application/pdf","file_id":"18585","title":"The GW approximation for the electronic self-energy","file_size":309579,"access_level":"closed","file_name":"Schindlmayr2014_Chapter_TheGWApproximationForTheElectr.pdf","date_updated":"2020-08-30T14:50:18Z","relation":"main_file","date_created":"2020-08-28T15:25:10Z","description":"© 2014 Springer International Publishing, Switzerland","creator":"schindlm"}],"department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"type":"book_chapter","publication_identifier":{"eisbn":["978-3-319-06379-9"],"eissn":["2352-3905"],"isbn":["978-3-319-06378-2"],"issn":["0921-3767"]},"author":[{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","id":"458"}],"title":"The GW approximation for the electronic self-energy","year":"2014","intvolume":"        29","date_updated":"2025-12-16T08:05:25Z","publication_status":"published","language":[{"iso":"eng"}],"series_title":" Mathematical Physics Studies","doi":"10.1007/978-3-319-06379-9_19","citation":{"ieee":"A. Schindlmayr, “The GW approximation for the electronic self-energy,” in <i>Many-Electron Approaches in Physics, Chemistry and Mathematics</i>, vol. 29, V. Bach and L. Delle Site, Eds. Cham: Springer, 2014, pp. 343–357.","apa":"Schindlmayr, A. (2014). The GW approximation for the electronic self-energy. In V. Bach &#38; L. Delle Site (Eds.), <i>Many-Electron Approaches in Physics, Chemistry and Mathematics</i> (Vol. 29, pp. 343–357). Springer. <a href=\"https://doi.org/10.1007/978-3-319-06379-9_19\">https://doi.org/10.1007/978-3-319-06379-9_19</a>","mla":"Schindlmayr, Arno. “The GW Approximation for the Electronic Self-Energy.” <i>Many-Electron Approaches in Physics, Chemistry and Mathematics</i>, edited by Volker Bach and Luigi Delle Site, vol. 29, Springer, 2014, pp. 343–57, doi:<a href=\"https://doi.org/10.1007/978-3-319-06379-9_19\">10.1007/978-3-319-06379-9_19</a>.","bibtex":"@inbook{Schindlmayr_2014, place={Cham}, series={ Mathematical Physics Studies}, title={The GW approximation for the electronic self-energy}, volume={29}, DOI={<a href=\"https://doi.org/10.1007/978-3-319-06379-9_19\">10.1007/978-3-319-06379-9_19</a>}, booktitle={Many-Electron Approaches in Physics, Chemistry and Mathematics}, publisher={Springer}, author={Schindlmayr, Arno}, editor={Bach, Volker and Delle Site, Luigi}, year={2014}, pages={343–357}, collection={ Mathematical Physics Studies} }","chicago":"Schindlmayr, Arno. “The GW Approximation for the Electronic Self-Energy.” In <i>Many-Electron Approaches in Physics, Chemistry and Mathematics</i>, edited by Volker Bach and Luigi Delle Site, 29:343–57.  Mathematical Physics Studies. Cham: Springer, 2014. <a href=\"https://doi.org/10.1007/978-3-319-06379-9_19\">https://doi.org/10.1007/978-3-319-06379-9_19</a>.","short":"A. Schindlmayr, in: V. Bach, L. Delle Site (Eds.), Many-Electron Approaches in Physics, Chemistry and Mathematics, Springer, Cham, 2014, pp. 343–357.","ama":"Schindlmayr A. The GW approximation for the electronic self-energy. In: Bach V, Delle Site L, eds. <i>Many-Electron Approaches in Physics, Chemistry and Mathematics</i>. Vol 29.  Mathematical Physics Studies. Springer; 2014:343-357. doi:<a href=\"https://doi.org/10.1007/978-3-319-06379-9_19\">10.1007/978-3-319-06379-9_19</a>"},"file_date_updated":"2020-08-30T14:50:18Z","quality_controlled":"1","place":"Cham","status":"public","has_accepted_license":"1","_id":"18472","publisher":"Springer","page":"343-357","editor":[{"full_name":"Bach, Volker","first_name":"Volker","last_name":"Bach"},{"full_name":"Delle Site, Luigi","first_name":"Luigi","last_name":"Delle Site"}],"volume":29,"ddc":["530"],"user_id":"16199"},{"volume":53,"ddc":["530"],"user_id":"16199","publisher":"IOP Publishing and The Japan Society of Applied Physics","_id":"18473","has_accepted_license":"1","status":"public","external_id":{"isi":["000338316200158"]},"quality_controlled":"1","citation":{"ieee":"S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “Theoretical investigation of the band structure of picene single crystals within the GW approximation,” <i>Japanese Journal of Applied Physics</i>, vol. 53, no. 5S1, Art. no. 05FY02, 2014, doi: <a href=\"https://doi.org/10.7567/jjap.53.05fy02\">10.7567/jjap.53.05fy02</a>.","apa":"Yanagisawa, S., Morikawa, Y., &#38; Schindlmayr, A. (2014). Theoretical investigation of the band structure of picene single crystals within the GW approximation. <i>Japanese Journal of Applied Physics</i>, <i>53</i>(5S1), Article 05FY02. <a href=\"https://doi.org/10.7567/jjap.53.05fy02\">https://doi.org/10.7567/jjap.53.05fy02</a>","chicago":"Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “Theoretical Investigation of the Band Structure of Picene Single Crystals within the GW Approximation.” <i>Japanese Journal of Applied Physics</i> 53, no. 5S1 (2014). <a href=\"https://doi.org/10.7567/jjap.53.05fy02\">https://doi.org/10.7567/jjap.53.05fy02</a>.","short":"S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Japanese Journal of Applied Physics 53 (2014).","mla":"Yanagisawa, Susumu, et al. “Theoretical Investigation of the Band Structure of Picene Single Crystals within the GW Approximation.” <i>Japanese Journal of Applied Physics</i>, vol. 53, no. 5S1, 05FY02, IOP Publishing and The Japan Society of Applied Physics, 2014, doi:<a href=\"https://doi.org/10.7567/jjap.53.05fy02\">10.7567/jjap.53.05fy02</a>.","bibtex":"@article{Yanagisawa_Morikawa_Schindlmayr_2014, title={Theoretical investigation of the band structure of picene single crystals within the GW approximation}, volume={53}, DOI={<a href=\"https://doi.org/10.7567/jjap.53.05fy02\">10.7567/jjap.53.05fy02</a>}, number={5S105FY02}, journal={Japanese Journal of Applied Physics}, publisher={IOP Publishing and The Japan Society of Applied Physics}, author={Yanagisawa, Susumu and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2014} }","ama":"Yanagisawa S, Morikawa Y, Schindlmayr A. Theoretical investigation of the band structure of picene single crystals within the GW approximation. <i>Japanese Journal of Applied Physics</i>. 2014;53(5S1). doi:<a href=\"https://doi.org/10.7567/jjap.53.05fy02\">10.7567/jjap.53.05fy02</a>"},"isi":"1","file_date_updated":"2020-08-30T14:52:27Z","doi":"10.7567/jjap.53.05fy02","language":[{"iso":"eng"}],"article_number":"05FY02","intvolume":"        53","article_type":"original","date_updated":"2025-12-16T08:04:51Z","publication_status":"published","publication_identifier":{"issn":["0021-4922"],"eissn":["1347-4065"]},"author":[{"full_name":"Yanagisawa, Susumu","last_name":"Yanagisawa","first_name":"Susumu"},{"full_name":"Morikawa, Yoshitada","last_name":"Morikawa","first_name":"Yoshitada"},{"id":"458","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno"}],"title":"Theoretical investigation of the band structure of picene single crystals within the GW approximation","year":"2014","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"type":"journal_article","date_created":"2020-08-27T21:21:24Z","file":[{"date_created":"2020-08-28T14:28:20Z","description":"© 2014 The Japan Society of Applied Physics","creator":"schindlm","content_type":"application/pdf","file_id":"18579","title":"Theoretical investigation of the band structure of picene single crystals within the GW approximation","access_level":"closed","file_size":588607,"file_name":"Yanagisawa_2014_Jpn._J._Appl._Phys._53_05FY02.pdf","date_updated":"2020-08-30T14:52:27Z","relation":"main_file"}],"abstract":[{"lang":"eng","text":"We investigate the band dispersion and related electronic properties of picene single crystals within the GW approximation for the electronic self-energy. The width of the upper highest occupied molecular orbital (HOMOu) band along the Γ–Y direction, corresponding to the b crystal axis in real space along which the molecules are stacked, is determined to be 0.60 eV and thus 0.11 eV larger than the value obtained from density-functional theory. As in our recent study of rubrene using the same methodology [S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, Phys. Rev. B 88, 115438 (2013)], this increase in the bandwidth is due to the strong variation of the GW self-energy correction across the Brillouin zone, which in turn reflects the increasing hybridization of the HOMOu states of neighboring picene molecules from Γ to Y. In contrast, the width of the lower HOMO (HOMOl) band along Γ–Y remains almost unchanged, consistent with the fact that the HOMOl(Γ) and HOMOl(Y) states exhibit the same degree of hybridization, so that the nodal structure of the wave functions and the matrix elements of the self-energy correction are very similar."}],"issue":"5S1","publication":"Japanese Journal of Applied Physics"},{"file_date_updated":"2022-01-06T06:53:34Z","citation":{"ieee":"C. Friedrich and A. Schindlmayr, “Many-body perturbation theory: The GW approximation,” in <i>Computing Solids: Models, ab initio Methods and Supercomputing</i>, vol. 74, S. Blügel, N. Helbig, V. Meden, and D. Wortmann, Eds. Jülich: Forschungszentrum Jülich, 2014, p. A4.1-A4.21.","apa":"Friedrich, C., &#38; Schindlmayr, A. (2014). Many-body perturbation theory: The GW approximation. In S. Blügel, N. Helbig, V. Meden, &#38; D. Wortmann (Eds.), <i>Computing Solids: Models, ab initio Methods and Supercomputing</i> (Vol. 74, p. A4.1-A4.21). Forschungszentrum Jülich.","short":"C. Friedrich, A. Schindlmayr, in: S. Blügel, N. Helbig, V. Meden, D. Wortmann (Eds.), Computing Solids: Models, Ab Initio Methods and Supercomputing, Forschungszentrum Jülich, Jülich, 2014, p. A4.1-A4.21.","chicago":"Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory: The GW Approximation.” In <i>Computing Solids: Models, Ab Initio Methods and Supercomputing</i>, edited by Stefan Blügel, Nicole Helbig, Volker Meden, and Daniel Wortmann, 74:A4.1-A4.21. Key Technologies. Jülich: Forschungszentrum Jülich, 2014.","mla":"Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory: The GW Approximation.” <i>Computing Solids: Models, Ab Initio Methods and Supercomputing</i>, edited by Stefan Blügel et al., vol. 74, Forschungszentrum Jülich, 2014, p. A4.1-A4.21.","bibtex":"@inbook{Friedrich_Schindlmayr_2014, place={Jülich}, series={Key Technologies}, title={Many-body perturbation theory: The GW approximation}, volume={74}, booktitle={Computing Solids: Models, ab initio Methods and Supercomputing}, publisher={Forschungszentrum Jülich}, author={Friedrich, Christoph and Schindlmayr, Arno}, editor={Blügel, Stefan and Helbig, Nicole and Meden, Volker and Wortmann, Daniel}, year={2014}, pages={A4.1-A4.21}, collection={Key Technologies} }","ama":"Friedrich C, Schindlmayr A. Many-body perturbation theory: The GW approximation. In: Blügel S, Helbig N, Meden V, Wortmann D, eds. <i>Computing Solids: Models, Ab Initio Methods and Supercomputing</i>. Vol 74. Key Technologies. Forschungszentrum Jülich; 2014:A4.1-A4.21."},"oa":"1","place":"Jülich","has_accepted_license":"1","status":"public","conference":{"start_date":"2014-03-10","name":"45th Spring School of the Institute of Solid State Research","location":"Jülich","end_date":"2014-03-21"},"user_id":"16199","ddc":["530"],"volume":74,"editor":[{"full_name":"Blügel, Stefan","first_name":"Stefan","last_name":"Blügel"},{"last_name":"Helbig","first_name":"Nicole","full_name":"Helbig, Nicole"},{"full_name":"Meden, Volker","first_name":"Volker","last_name":"Meden"},{"full_name":"Wortmann, Daniel","last_name":"Wortmann","first_name":"Daniel"}],"page":"A4.1-A4.21","_id":"18474","publisher":"Forschungszentrum Jülich","publication":"Computing Solids: Models, ab initio Methods and Supercomputing","type":"book_chapter","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"file":[{"file_size":718521,"relation":"main_file","date_updated":"2022-01-06T06:53:34Z","file_id":"19876","content_type":"application/pdf","title":"Many-body perturbation theory: The GW approximation","creator":"schindlm","description":"© 2014 Forschungszentrum Jülich","file_name":"A4-Friedrich.pdf","access_level":"request","date_created":"2020-10-05T10:57:49Z"}],"date_created":"2020-08-27T21:40:39Z","publication_status":"published","date_updated":"2025-12-16T08:07:31Z","intvolume":"        74","title":"Many-body perturbation theory: The GW approximation","year":"2014","publication_identifier":{"isbn":["978-3-89336-912-6"],"issn":["1866-1807"]},"author":[{"full_name":"Friedrich, Christoph","last_name":"Friedrich","first_name":"Christoph"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"}],"main_file_link":[{"url":"http://hdl.handle.net/2128/8540","open_access":"1"}],"language":[{"iso":"eng"}],"series_title":"Key Technologies"},{"file_date_updated":"2020-08-30T14:53:40Z","isi":"1","citation":{"short":"A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).","chicago":"Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” <i>Physical Review B</i> 87, no. 19 (2013). <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">https://doi.org/10.1103/PhysRevB.87.195208</a>.","ieee":"A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” <i>Physical Review B</i>, vol. 87, no. 19, Art. no. 195208, 2013, doi: <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>.","apa":"Riefer, A., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. <i>Physical Review B</i>, <i>87</i>(19), Article 195208. <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">https://doi.org/10.1103/PhysRevB.87.195208</a>","bibtex":"@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response of stoichiometric and congruent lithium niobate from first-principles calculations}, volume={87}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>}, number={19195208}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2013} }","ama":"Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. <i>Physical Review B</i>. 2013;87(19). doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>","mla":"Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” <i>Physical Review B</i>, vol. 87, no. 19, 195208, American Physical Society, 2013, doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>."},"quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"isi":["000319391000002"]},"oa":"1","status":"public","has_accepted_license":"1","publisher":"American Physical Society","_id":"13525","user_id":"16199","ddc":["530"],"volume":87,"issue":"19","publication":"Physical Review B","abstract":[{"lang":"eng","text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe-Salpeter equation for the stoichiometric material yield a dielectric function that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are, at least, partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that the inclusion of self-energy effects in the nonlinear optical response leads to a better agreement with experiments. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components, further improving the agreement between experiments and theory."}],"file":[{"access_level":"open_access","file_name":"PhysRevB.87.195208.pdf","date_created":"2020-08-27T22:06:46Z","file_size":791961,"date_updated":"2020-08-30T14:53:40Z","relation":"main_file","content_type":"application/pdf","file_id":"18478","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","creator":"schindlm","description":"© 2013 American Physical Society"}],"date_created":"2019-09-30T14:11:18Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","year":"2013","author":[{"last_name":"Riefer","first_name":"Arthur","full_name":"Riefer, Arthur"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"publication_identifier":{"issn":["1098-0121"],"eissn":["1550-235X"]},"publication_status":"published","date_updated":"2025-12-05T10:51:45Z","article_type":"original","intvolume":"        87","article_number":"195208","language":[{"iso":"eng"}],"doi":"10.1103/PhysRevB.87.195208"},{"quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"file_date_updated":"2020-08-30T14:57:36Z","isi":"1","citation":{"bibtex":"@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et al._2013, place={Cham}, series={Transactions of the High Performance Computing Center, Stuttgart}, title={Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations}, DOI={<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>}, booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer}, author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.}, year={2013}, pages={93–104}, collection={Transactions of the High Performance Computing Center, Stuttgart} }","ama":"Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. <i>High Performance Computing in Science and Engineering ‘13</i>. Transactions of the High Performance Computing Center, Stuttgart. Springer; 2013:93-104. doi:<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>","mla":"Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” <i>High Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E. Nagel et al., Springer, 2013, pp. 93–104, doi:<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>.","chicago":"Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” In <i>High Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. <a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">https://doi.org/10.1007/978-3-319-02165-2_8</a>.","short":"A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.","ieee":"A. Riefer <i>et al.</i>, “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in <i>High Performance Computing in Science and Engineering ‘13</i>, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.","apa":"Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, &#38; M. M. Resch (Eds.), <i>High Performance Computing in Science and Engineering ‘13</i> (pp. 93–104). Springer. <a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">https://doi.org/10.1007/978-3-319-02165-2_8</a>"},"external_id":{"isi":["000360004100009"]},"place":"Cham","has_accepted_license":"1","status":"public","user_id":"16199","ddc":["530"],"editor":[{"first_name":"Wolfgang E.","last_name":"Nagel","full_name":"Nagel, Wolfgang E."},{"first_name":"Dietmar H.","last_name":"Kröner","full_name":"Kröner, Dietmar H."},{"full_name":"Resch, Michael M.","first_name":"Michael M.","last_name":"Resch"}],"page":"93-104","publisher":"Springer","_id":"18475","abstract":[{"lang":"eng","text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe–Salpeter equation yield a dielectric function for the stoichiometric material that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are at least partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that self-energy effects improve the agreement between experiment and theory. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular for the 21 and 31 tensor components, further improving the agreement with measured data."}],"publication":"High Performance Computing in Science and Engineering ‘13","type":"book_chapter","department":[{"_id":"296"},{"_id":"295"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"file":[{"file_id":"18586","content_type":"application/pdf","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","file_name":"Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf","file_size":517819,"access_level":"closed","relation":"main_file","date_updated":"2020-08-30T14:57:36Z","date_created":"2020-08-28T15:34:44Z","description":"© 2013 Springer International Publishing, Switzerland","creator":"schindlm"}],"date_created":"2020-08-27T21:48:43Z","publication_status":"published","date_updated":"2025-12-16T08:07:02Z","year":"2013","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","publication_identifier":{"isbn":["978-3-319-02164-5"],"eisbn":["978-3-319-02165-2"]},"author":[{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"first_name":"Martin","last_name":"Rohrmüller","full_name":"Rohrmüller, Martin"},{"full_name":"Landmann, Marc","last_name":"Landmann","first_name":"Marc"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"full_name":"Vollmers, Nora Jenny","last_name":"Vollmers","first_name":"Nora Jenny"},{"last_name":"Hölscher","first_name":"Rebecca","full_name":"Hölscher, Rebecca"},{"full_name":"Witte, Matthias","last_name":"Witte","first_name":"Matthias"},{"last_name":"Li","first_name":"Yanlu","full_name":"Li, Yanlu"},{"last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"doi":"10.1007/978-3-319-02165-2_8","series_title":"Transactions of the High Performance Computing Center, Stuttgart","language":[{"iso":"eng"}]},{"publication":"Physical Review B","issue":"11","abstract":[{"lang":"eng","text":"We investigate the band dispersion and relevant electronic properties of rubrene single crystals within the GW approximation. Due to the self-energy correction, the dispersion of the highest occupied molecular orbital (HOMO) band increases by 0.10 eV compared to the dispersion of the Kohn-Sham eigenvalues within the generalized gradient approximation, and the effective hole mass consequently decreases. The resulting value of 0.90 times the electron rest mass along the Γ-Y direction in the Brillouin zone is closer to experimental measurements than that obtained from density-functional theory. The enhanced bandwidth is explained in terms of the intermolecular hybridization of the HOMO(Y) wave function along the stacking direction of the molecules. Overall, our results support the bandlike interpretation of charge-carrier transport in rubrene."}],"date_created":"2020-08-27T21:59:44Z","file":[{"file_id":"18477","content_type":"application/pdf","title":"HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation","file_size":4438475,"relation":"main_file","date_updated":"2020-08-30T14:58:43Z","description":"© 2013 American Physical Society","creator":"schindlm","file_name":"PhysRevB.88.115438.pdf","access_level":"open_access","date_created":"2020-08-27T22:01:50Z"}],"department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"type":"journal_article","publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"author":[{"full_name":"Yanagisawa, Susumu","first_name":"Susumu","last_name":"Yanagisawa"},{"full_name":"Morikawa, Yoshitada","first_name":"Yoshitada","last_name":"Morikawa"},{"id":"458","first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno"}],"title":"HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation","year":"2013","intvolume":"        88","article_type":"original","date_updated":"2025-12-16T08:08:02Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"115438","doi":"10.1103/PhysRevB.88.115438","citation":{"apa":"Yanagisawa, S., Morikawa, Y., &#38; Schindlmayr, A. (2013). HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation. <i>Physical Review B</i>, <i>88</i>(11), Article 115438. <a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">https://doi.org/10.1103/PhysRevB.88.115438</a>","ieee":"S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation,” <i>Physical Review B</i>, vol. 88, no. 11, Art. no. 115438, 2013, doi: <a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">10.1103/PhysRevB.88.115438</a>.","short":"S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Physical Review B 88 (2013).","chicago":"Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “HOMO Band Dispersion of Crystalline Rubrene: Effects of Self-Energy Corrections within the GW Approximation.” <i>Physical Review B</i> 88, no. 11 (2013). <a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">https://doi.org/10.1103/PhysRevB.88.115438</a>.","mla":"Yanagisawa, Susumu, et al. “HOMO Band Dispersion of Crystalline Rubrene: Effects of Self-Energy Corrections within the GW Approximation.” <i>Physical Review B</i>, vol. 88, no. 11, 115438, American Physical Society, 2013, doi:<a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">10.1103/PhysRevB.88.115438</a>.","ama":"Yanagisawa S, Morikawa Y, Schindlmayr A. HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation. <i>Physical Review B</i>. 2013;88(11). doi:<a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">10.1103/PhysRevB.88.115438</a>","bibtex":"@article{Yanagisawa_Morikawa_Schindlmayr_2013, title={HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation}, volume={88}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">10.1103/PhysRevB.88.115438</a>}, number={11115438}, journal={Physical Review B}, publisher={American Physical Society}, author={Yanagisawa, Susumu and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2013} }"},"isi":"1","file_date_updated":"2020-08-30T14:58:43Z","quality_controlled":"1","external_id":{"isi":["000325175600010"]},"oa":"1","status":"public","has_accepted_license":"1","_id":"18476","publisher":"American Physical Society","volume":88,"ddc":["530"],"user_id":"16199"},{"external_id":{"isi":["000314682500002"],"arxiv":["1302.6368"]},"oa":"1","citation":{"ama":"Schindlmayr A. Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere. <i>Physical Review B</i>. 2013;87(7). doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">10.1103/PhysRevB.87.075104</a>","bibtex":"@article{Schindlmayr_2013, title={Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere}, volume={87}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">10.1103/PhysRevB.87.075104</a>}, number={7075104}, journal={Physical Review B}, publisher={American Physical Society}, author={Schindlmayr, Arno}, year={2013} }","mla":"Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in the GW Approximation for Two Electrons on a Sphere.” <i>Physical Review B</i>, vol. 87, no. 7, 075104, American Physical Society, 2013, doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">10.1103/PhysRevB.87.075104</a>.","chicago":"Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in the GW Approximation for Two Electrons on a Sphere.” <i>Physical Review B</i> 87, no. 7 (2013). <a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">https://doi.org/10.1103/PhysRevB.87.075104</a>.","short":"A. Schindlmayr, Physical Review B 87 (2013).","apa":"Schindlmayr, A. (2013). Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere. <i>Physical Review B</i>, <i>87</i>(7), Article 075104. <a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">https://doi.org/10.1103/PhysRevB.87.075104</a>","ieee":"A. Schindlmayr, “Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere,” <i>Physical Review B</i>, vol. 87, no. 7, Art. no. 075104, 2013, doi: <a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">10.1103/PhysRevB.87.075104</a>."},"isi":"1","file_date_updated":"2020-08-30T14:54:49Z","quality_controlled":"1","publisher":"American Physical Society","_id":"18479","volume":87,"user_id":"16199","ddc":["530"],"status":"public","has_accepted_license":"1","date_created":"2020-08-27T22:09:04Z","file":[{"description":"© 2013 American Physical Society","creator":"schindlm","title":"Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere","content_type":"application/pdf","file_id":"18541","date_updated":"2020-08-30T14:54:49Z","relation":"main_file","file_size":229196,"date_created":"2020-08-28T10:01:56Z","access_level":"open_access","file_name":"PhysRevB.87.075104.pdf"}],"department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"type":"journal_article","publication":"Physical Review B","issue":"7","abstract":[{"lang":"eng","text":"The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated numerically even for very simple systems. In this paper I describe a nontrivial model consisting of two electrons on the surface of a sphere, interacting with the normal long-range Coulomb potential, and show that the GW self-energy, in the absence of self-consistency, can in fact be derived completely analytically in this case. The resulting expression is subsequently used to analyze the convergence of the energy gap between the highest occupied and the lowest unoccupied quasiparticle orbital with respect to the total number of states included in the spectral summations. The asymptotic formula for the truncation error obtained in this way, whose dominant contribution is proportional to the cutoff energy to the power −3/2, may be adapted to extrapolate energy gaps in other systems."}],"language":[{"iso":"eng"}],"article_number":"075104","doi":"10.1103/PhysRevB.87.075104","author":[{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X"}],"publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"year":"2013","title":"Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere","article_type":"original","intvolume":"        87","publication_status":"published","date_updated":"2025-12-16T11:08:31Z"},{"abstract":[{"lang":"eng","text":"We present recent advances in numerical implementations of hybrid functionals and the GW approximation within the full-potential linearized augmented-plane-wave (FLAPW) method. The former is an approximation for the exchange–correlation contribution to the total energy functional in density-functional theory, and the latter is an approximation for the electronic self-energy in the framework of many-body perturbation theory. All implementations employ the mixed product basis, which has evolved into a versatile basis for the products of wave functions, describing the incoming and outgoing states of an electron that is scattered by interacting with another electron. It can thus be used for representing the nonlocal potential in hybrid functionals as well as the screened interaction and related quantities in GW calculations. In particular, the six-dimensional space integrals of the Hamiltonian exchange matrix elements (and exchange self-energy) decompose into sums over vector–matrix–vector products, which can be evaluated easily. The correlation part of the GW self-energy, which contains a time or frequency dependence, is calculated on the imaginary frequency axis with a subsequent analytic continuation to the real axis or, alternatively, by a direct frequency convolution of the Green function G and the dynamically screened Coulomb interaction W along a contour integration path that avoids the poles of the Green function. Hybrid-functional and GW calculations are notoriously computationally expensive. We present a number of tricks that reduce the computational cost considerably, including the use of spatial and time-reversal symmetries, modifications of the mixed product basis with the aim to optimize it for the correlation self-energy and another modification that makes the Coulomb matrix sparse, analytic expansions of the interaction potentials around the point of divergence at k=0, and a nested density and density-matrix convergence scheme for hybrid-functional calculations. We show CPU timings for prototype semiconductors and illustrative results for GdN and ZnO. "}],"publication":"Journal of Physics: Condensed Matter","issue":"29","type":"journal_article","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"file":[{"title":"Hybrid functionals and GW approximation in the FLAPW method","file_id":"18580","content_type":"application/pdf","relation":"main_file","date_updated":"2020-08-30T15:00:14Z","file_name":"Friedrich_2012_J._Phys. _Condens._Matter_24_293201.pdf","file_size":1059896,"access_level":"closed","description":"© 2012 IOP Publishing Ltd","date_created":"2020-08-28T14:30:29Z","creator":"schindlm"}],"date_created":"2020-08-28T10:14:44Z","date_updated":"2025-12-16T08:09:33Z","publication_status":"published","intvolume":"        24","article_type":"review","title":"Hybrid functionals and GW approximation in the FLAPW method","year":"2012","author":[{"last_name":"Friedrich","first_name":"Christoph","full_name":"Friedrich, Christoph"},{"last_name":"Betzinger","first_name":"Markus","full_name":"Betzinger, Markus"},{"last_name":"Schlipf","first_name":"Martin","full_name":"Schlipf, Martin"},{"full_name":"Blügel, Stefan","first_name":"Stefan","last_name":"Blügel"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"}],"publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"doi":"10.1088/0953-8984/24/29/293201","pmid":"1","article_number":"293201","language":[{"iso":"eng"}],"quality_controlled":"1","file_date_updated":"2020-08-30T15:00:14Z","isi":"1","citation":{"bibtex":"@article{Friedrich_Betzinger_Schlipf_Blügel_Schindlmayr_2012, title={Hybrid functionals and GW approximation in the FLAPW method}, volume={24}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>}, number={29293201}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Christoph and Betzinger, Markus and Schlipf, Martin and Blügel, Stefan and Schindlmayr, Arno}, year={2012} }","ama":"Friedrich C, Betzinger M, Schlipf M, Blügel S, Schindlmayr A. Hybrid functionals and GW approximation in the FLAPW method. <i>Journal of Physics: Condensed Matter</i>. 2012;24(29). doi:<a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>","mla":"Friedrich, Christoph, et al. “Hybrid Functionals and GW Approximation in the FLAPW Method.” <i>Journal of Physics: Condensed Matter</i>, vol. 24, no. 29, 293201, IOP Publishing, 2012, doi:<a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>.","chicago":"Friedrich, Christoph, Markus Betzinger, Martin Schlipf, Stefan Blügel, and Arno Schindlmayr. “Hybrid Functionals and GW Approximation in the FLAPW Method.” <i>Journal of Physics: Condensed Matter</i> 24, no. 29 (2012). <a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">https://doi.org/10.1088/0953-8984/24/29/293201</a>.","short":"C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, A. Schindlmayr, Journal of Physics: Condensed Matter 24 (2012).","ieee":"C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, and A. Schindlmayr, “Hybrid functionals and GW approximation in the FLAPW method,” <i>Journal of Physics: Condensed Matter</i>, vol. 24, no. 29, Art. no. 293201, 2012, doi: <a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>.","apa":"Friedrich, C., Betzinger, M., Schlipf, M., Blügel, S., &#38; Schindlmayr, A. (2012). Hybrid functionals and GW approximation in the FLAPW method. <i>Journal of Physics: Condensed Matter</i>, <i>24</i>(29), Article 293201. <a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">https://doi.org/10.1088/0953-8984/24/29/293201</a>"},"external_id":{"pmid":["22773268"],"isi":["000306270700001"]},"has_accepted_license":"1","status":"public","ddc":["530"],"user_id":"16199","volume":24,"_id":"18542","publisher":"IOP Publishing"},{"ddc":["530"],"user_id":"16199","publisher":"Optical Society of America","_id":"4048","has_accepted_license":"1","status":"public","conference":{"name":"Conference on Lasers and Electro-Optics 2011","start_date":"2011-05-01","location":"Baltimore, Maryland, United States","end_date":"2011-05-06"},"external_id":{"isi":["000295612403066"]},"file_date_updated":"2020-08-30T15:02:29Z","citation":{"mla":"Wand, Mathias, et al. “Theoretical Approach to the Ultrafast Nonlinear Optical Response of Metal Slabs.” <i>CLEO:2011 - Laser Applications to Photonic Applications\t</i>, JTuI59, Optical Society of America, 2011, doi:<a href=\"https://doi.org/10.1364/CLEO_AT.2011.JTuI59\">10.1364/CLEO_AT.2011.JTuI59</a>.","ama":"Wand M, Schindlmayr A, Meier T, Förstner J. Theoretical approach to the ultrafast nonlinear optical response of metal slabs. In: <i>CLEO:2011 - Laser Applications to Photonic Applications\t</i>. OSA Technical Digest. Optical Society of America; 2011. doi:<a href=\"https://doi.org/10.1364/CLEO_AT.2011.JTuI59\">10.1364/CLEO_AT.2011.JTuI59</a>","bibtex":"@inproceedings{Wand_Schindlmayr_Meier_Förstner_2011, series={OSA Technical Digest}, title={Theoretical approach to the ultrafast nonlinear optical response of metal slabs}, DOI={<a href=\"https://doi.org/10.1364/CLEO_AT.2011.JTuI59\">10.1364/CLEO_AT.2011.JTuI59</a>}, number={JTuI59}, booktitle={CLEO:2011 - Laser Applications to Photonic Applications\t}, publisher={Optical Society of America}, author={Wand, Mathias and Schindlmayr, Arno and Meier, Torsten and Förstner, Jens}, year={2011}, collection={OSA Technical Digest} }","apa":"Wand, M., Schindlmayr, A., Meier, T., &#38; Förstner, J. (2011). Theoretical approach to the ultrafast nonlinear optical response of metal slabs. <i>CLEO:2011 - Laser Applications to Photonic Applications\t</i>, Article JTuI59. Conference on Lasers and Electro-Optics 2011, Baltimore, Maryland, United States. <a href=\"https://doi.org/10.1364/CLEO_AT.2011.JTuI59\">https://doi.org/10.1364/CLEO_AT.2011.JTuI59</a>","ieee":"M. Wand, A. Schindlmayr, T. Meier, and J. Förstner, “Theoretical approach to the ultrafast nonlinear optical response of metal slabs,” presented at the Conference on Lasers and Electro-Optics 2011, Baltimore, Maryland, United States, 2011, doi: <a href=\"https://doi.org/10.1364/CLEO_AT.2011.JTuI59\">10.1364/CLEO_AT.2011.JTuI59</a>.","short":"M. Wand, A. Schindlmayr, T. Meier, J. Förstner, in: CLEO:2011 - Laser Applications to Photonic Applications\t, Optical Society of America, 2011.","chicago":"Wand, Mathias, Arno Schindlmayr, Torsten Meier, and Jens Förstner. “Theoretical Approach to the Ultrafast Nonlinear Optical Response of Metal Slabs.” In <i>CLEO:2011 - Laser Applications to Photonic Applications\t</i>. OSA Technical Digest. Optical Society of America, 2011. <a href=\"https://doi.org/10.1364/CLEO_AT.2011.JTuI59\">https://doi.org/10.1364/CLEO_AT.2011.JTuI59</a>."},"isi":"1","doi":"10.1364/CLEO_AT.2011.JTuI59","article_number":"JTuI59","series_title":"OSA Technical Digest","language":[{"iso":"eng"}],"date_updated":"2023-04-20T14:55:23Z","publication_status":"published","title":"Theoretical approach to the ultrafast nonlinear optical response of metal slabs","year":"2011","author":[{"first_name":"Mathias","last_name":"Wand","full_name":"Wand, Mathias"},{"id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno","last_name":"Schindlmayr"},{"first_name":"Torsten","orcid":"0000-0001-8864-2072","last_name":"Meier","full_name":"Meier, Torsten","id":"344"},{"full_name":"Förstner, Jens","orcid":"0000-0001-7059-9862","first_name":"Jens","last_name":"Förstner","id":"158"}],"publication_identifier":{"issn":["2160-8989"],"isbn":["978-1-4577-1223-4"],"eisbn":["978-1-55752-911-4"]},"keyword":["tet_topic_shg"],"type":"conference","department":[{"_id":"293"},{"_id":"296"},{"_id":"230"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"file":[{"content_type":"application/pdf","file_id":"18587","title":"Theoretical approach to the ultrafast nonlinear optical response of metal slabs","file_size":135730,"date_updated":"2020-08-30T15:02:29Z","relation":"main_file","description":"© 2011 Optical Society of America","creator":"schindlm","access_level":"closed","file_name":"05951090.pdf","date_created":"2020-08-28T15:51:37Z"}],"date_created":"2018-08-22T10:35:41Z","abstract":[{"lang":"eng","text":"We present an ab-initio method for calculating nonlinear and nonlocal optical effects in metallic slabs with sub-wavelength thickness. We find a strong localization of the second-harmonic current at the metal-vacuum interface."}],"publication":"CLEO:2011 - Laser Applications to Photonic Applications\t"},{"date_created":"2018-08-23T09:53:38Z","file":[{"access_level":"closed","file_size":739579,"file_name":"2011 Wand,Schindlmayr,Meier,Förstner_Simulation of the ultrafast nonlinear optical response of metal slabs.pdf","date_updated":"2020-08-30T15:01:30Z","relation":"main_file","content_type":"application/pdf","file_id":"4092","title":"Simulation of the ultrafast optical response of metal slabs","creator":"hclaudia","date_created":"2018-08-23T09:55:13Z","description":"© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim"}],"department":[{"_id":"293"},{"_id":"230"},{"_id":"296"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"34"},{"_id":"61"}],"keyword":["tet_topic_shg"],"type":"journal_article","issue":"4","publication":"Physica Status Solidi B","abstract":[{"lang":"eng","text":"We present a nonequilibrium ab initio method for calculating nonlinear and nonlocal optical effects in metallic slabs with a thickness of several nanometers. The numerical analysis is based on the full solution of the time‐dependent Kohn–Sham equations for a jellium system and allows to study the optical response of metal electrons subject to arbitrarily shaped intense light pulses. We find a strong localization of the generated second‐harmonic current in the surface regions of the slabs. "}],"language":[{"iso":"eng"}],"doi":"10.1002/pssb.201001219","publication_identifier":{"issn":["0370-1972"],"eissn":["1521-3951"]},"author":[{"last_name":"Wand","first_name":"Mathias","full_name":"Wand, Mathias"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"},{"id":"344","orcid":"0000-0001-8864-2072","first_name":"Torsten","last_name":"Meier","full_name":"Meier, Torsten"},{"id":"158","first_name":"Jens","orcid":"0000-0001-7059-9862","last_name":"Förstner","full_name":"Förstner, Jens"}],"year":"2011","title":"Simulation of the ultrafast nonlinear optical response of metal slabs","article_type":"original","intvolume":"       248","publication_status":"published","date_updated":"2025-12-16T11:26:04Z","external_id":{"isi":["000288856300020"]},"citation":{"bibtex":"@article{Wand_Schindlmayr_Meier_Förstner_2011, title={Simulation of the ultrafast nonlinear optical response of metal slabs}, volume={248}, DOI={<a href=\"https://doi.org/10.1002/pssb.201001219\">10.1002/pssb.201001219</a>}, number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Wand, Mathias and Schindlmayr, Arno and Meier, Torsten and Förstner, Jens}, year={2011}, pages={887–891} }","ama":"Wand M, Schindlmayr A, Meier T, Förstner J. Simulation of the ultrafast nonlinear optical response of metal slabs. <i>Physica Status Solidi B</i>. 2011;248(4):887-891. doi:<a href=\"https://doi.org/10.1002/pssb.201001219\">10.1002/pssb.201001219</a>","mla":"Wand, Mathias, et al. “Simulation of the Ultrafast Nonlinear Optical Response of Metal Slabs.” <i>Physica Status Solidi B</i>, vol. 248, no. 4, Wiley-VCH, 2011, pp. 887–91, doi:<a href=\"https://doi.org/10.1002/pssb.201001219\">10.1002/pssb.201001219</a>.","short":"M. Wand, A. Schindlmayr, T. Meier, J. Förstner, Physica Status Solidi B 248 (2011) 887–891.","chicago":"Wand, Mathias, Arno Schindlmayr, Torsten Meier, and Jens Förstner. “Simulation of the Ultrafast Nonlinear Optical Response of Metal Slabs.” <i>Physica Status Solidi B</i> 248, no. 4 (2011): 887–91. <a href=\"https://doi.org/10.1002/pssb.201001219\">https://doi.org/10.1002/pssb.201001219</a>.","ieee":"M. Wand, A. Schindlmayr, T. Meier, and J. Förstner, “Simulation of the ultrafast nonlinear optical response of metal slabs,” <i>Physica Status Solidi B</i>, vol. 248, no. 4, pp. 887–891, 2011, doi: <a href=\"https://doi.org/10.1002/pssb.201001219\">10.1002/pssb.201001219</a>.","apa":"Wand, M., Schindlmayr, A., Meier, T., &#38; Förstner, J. (2011). Simulation of the ultrafast nonlinear optical response of metal slabs. <i>Physica Status Solidi B</i>, <i>248</i>(4), 887–891. <a href=\"https://doi.org/10.1002/pssb.201001219\">https://doi.org/10.1002/pssb.201001219</a>"},"isi":"1","file_date_updated":"2020-08-30T15:01:30Z","quality_controlled":"1","_id":"4091","publisher":"Wiley-VCH","page":"887-891","volume":248,"user_id":"16199","ddc":["530"],"status":"public","has_accepted_license":"1"},{"quality_controlled":"1","file_date_updated":"2020-08-30T15:06:54Z","isi":"1","citation":{"ieee":"C. Friedrich, S. Blügel, and A. Schindlmayr, “Efficient implementation of the GW approximation within the all-electron FLAPW method,” <i>Physical Review B</i>, vol. 81, no. 12, Art. no. 125102, 2010, doi: <a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">10.1103/PhysRevB.81.125102</a>.","apa":"Friedrich, C., Blügel, S., &#38; Schindlmayr, A. (2010). Efficient implementation of the GW approximation within the all-electron FLAPW method. <i>Physical Review B</i>, <i>81</i>(12), Article 125102. <a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">https://doi.org/10.1103/PhysRevB.81.125102</a>","chicago":"Friedrich, Christoph, Stefan Blügel, and Arno Schindlmayr. “Efficient Implementation of the GW Approximation within the All-Electron FLAPW Method.” <i>Physical Review B</i> 81, no. 12 (2010). <a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">https://doi.org/10.1103/PhysRevB.81.125102</a>.","short":"C. Friedrich, S. Blügel, A. Schindlmayr, Physical Review B 81 (2010).","mla":"Friedrich, Christoph, et al. “Efficient Implementation of the GW Approximation within the All-Electron FLAPW Method.” <i>Physical Review B</i>, vol. 81, no. 12, 125102, American Physical Society, 2010, doi:<a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">10.1103/PhysRevB.81.125102</a>.","bibtex":"@article{Friedrich_Blügel_Schindlmayr_2010, title={Efficient implementation of the GW approximation within the all-electron FLAPW method}, volume={81}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">10.1103/PhysRevB.81.125102</a>}, number={12125102}, journal={Physical Review B}, publisher={American Physical Society}, author={Friedrich, Christoph and Blügel, Stefan and Schindlmayr, Arno}, year={2010} }","ama":"Friedrich C, Blügel S, Schindlmayr A. Efficient implementation of the GW approximation within the all-electron FLAPW method. <i>Physical Review B</i>. 2010;81(12). doi:<a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">10.1103/PhysRevB.81.125102</a>"},"oa":"1","external_id":{"arxiv":["1003.0316"],"isi":["000276248900039"]},"has_accepted_license":"1","status":"public","user_id":"16199","ddc":["530"],"volume":81,"_id":"18558","publisher":"American Physical Society","related_material":{"record":[{"id":"22761","relation":"other","status":"public"}]},"abstract":[{"text":"We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of response matrices and related quantities. This basis is derived from the FLAPW basis and is exact for wave-function products. The correlation part of the self-energy is calculated on the imaginary-frequency axis with a subsequent analytic continuation to the real axis. As an alternative we can perform the frequency convolution of the Green function G and the dynamically screened Coulomb interaction W explicitly by a contour integration. The singularity of the bare and screened interaction potentials gives rise to a numerically important self-energy contribution, which we treat analytically to achieve good convergence with respect to the k-point sampling. As numerical realizations of the GW approximation typically suffer from the high computational expense required for the evaluation of the nonlocal and frequency-dependent self-energy, we demonstrate how the algorithm can be made very efficient by exploiting spatial and time-reversal symmetry as well as by applying an optimization of the mixed product basis that retains only the numerically important contributions of the electron-electron interaction. This optimization step reduces the basis size without compromising the accuracy and accelerates the code considerably. Furthermore, we demonstrate that one can employ an extrapolar approximation for high-lying states to reduce the number of empty states that must be taken into account explicitly in the construction of the polarization function and the self-energy. We show convergence tests, CPU timings, and results for prototype semiconductors and insulators as well as ferromagnetic nickel.","lang":"eng"}],"publication":"Physical Review B","issue":"12","type":"journal_article","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"}],"file":[{"date_created":"2020-08-28T11:29:11Z","file_name":"PhysRevB.81.125102.pdf","access_level":"open_access","description":"© 2010 American Physical Society","creator":"schindlm","file_id":"18559","content_type":"application/pdf","title":"Efficient implementation of the GW approximation within the all-electron FLAPW method","file_size":330212,"relation":"main_file","date_updated":"2020-08-30T15:06:54Z"}],"date_created":"2020-08-28T11:26:20Z","publication_status":"published","date_updated":"2023-04-20T14:57:10Z","article_type":"original","intvolume":"        81","year":"2010","title":"Efficient implementation of the GW approximation within the all-electron FLAPW method","author":[{"full_name":"Friedrich, Christoph","first_name":"Christoph","last_name":"Friedrich"},{"full_name":"Blügel, Stefan","first_name":"Stefan","last_name":"Blügel"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X"}],"publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"doi":"10.1103/PhysRevB.81.125102","article_number":"125102","language":[{"iso":"eng"}]},{"external_id":{"isi":["000284313000057"]},"isi":"1","citation":{"ama":"Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap of lithium niobate? <i>Physica Status Solidi C</i>. 2010;7(2):362-365. doi:<a href=\"https://doi.org/10.1002/pssc.200982473\">10.1002/pssc.200982473</a>","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>.","short":"C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.","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>.","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>","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>."},"file_date_updated":"2020-08-30T15:07:56Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","_id":"13573","publisher":"Wiley-VCH","page":"362-365","volume":7,"ddc":["530"],"user_id":"16199","conference":{"location":"Weimar","name":"12th International Conference on the Formation of Semiconductor Interfaces","start_date":"2009-07-05","end_date":"2009-07-10"},"status":"public","has_accepted_license":"1","date_created":"2019-10-01T09:18:29Z","file":[{"creator":"schindlm","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","date_created":"2020-08-28T14:39:40Z","date_updated":"2020-08-30T15:07:56Z","relation":"main_file","file_size":212674,"access_level":"closed","file_name":"pssc.200982473.pdf","title":"Do we know the band gap of lithium niobate?","content_type":"application/pdf","file_id":"18583"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"170"}],"type":"journal_article","issue":"2","publication":"Physica Status Solidi C","abstract":[{"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.","lang":"eng"}],"language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982473","publication_identifier":{"eissn":["1610-1642"],"issn":["1862-6351"]},"author":[{"full_name":"Thierfelder, Christian","first_name":"Christian","last_name":"Thierfelder"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"}],"year":"2010","title":"Do we know the band gap of lithium niobate?","intvolume":"         7","article_type":"original","date_updated":"2025-12-05T13:01:45Z","publication_status":"published"},{"title":"Electronic structure and effective masses in strained silicon","year":"2010","author":[{"last_name":"Bouhassoune","first_name":"Mohammed","full_name":"Bouhassoune, Mohammed"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"}],"publication_identifier":{"issn":["1862-6351"],"eissn":["1610-1642"]},"date_updated":"2025-12-16T08:10:05Z","publication_status":"published","intvolume":"         7","article_type":"original","language":[{"iso":"eng"}],"doi":"10.1002/pssc.200982470","issue":"2","publication":"Physica Status Solidi C","abstract":[{"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.","lang":"eng"}],"file":[{"relation":"main_file","date_updated":"2020-08-30T15:13:32Z","file_name":"pssc.200982470.pdf","file_size":118792,"access_level":"closed","title":"Electronic structure and effective masses in strained silicon","file_id":"18582","content_type":"application/pdf","creator":"schindlm","description":"© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","date_created":"2020-08-28T14:38:30Z"}],"date_created":"2020-08-28T11:35:38Z","type":"journal_article","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"status":"public","conference":{"location":"Weimar","name":"12th International Conference on the Formation of Semiconductor Interfaces","start_date":"2009-07-05","end_date":"2009-07-10"},"has_accepted_license":"1","page":"460-463","_id":"18562","publisher":"Wiley-VCH","ddc":["530"],"user_id":"16199","volume":7,"file_date_updated":"2020-08-30T15:13:32Z","isi":"1","citation":{"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>.","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>","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>","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>.","short":"M. Bouhassoune, A. Schindlmayr, Physica Status Solidi C 7 (2010) 460–463.","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>."},"quality_controlled":"1","external_id":{"isi":["000284313000081"]}},{"place":"München","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>","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>.","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.","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>","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>.","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} }"},"quality_controlled":"1","_id":"18549","publisher":"Oldenbourg","page":"67-78","volume":3,"editor":[{"last_name":"Dolg","first_name":"Franz Michael","full_name":"Dolg, Franz Michael"}],"user_id":"16199","status":"public","date_created":"2020-08-28T11:03:04Z","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"type":"book_chapter","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"}],"series_title":"Progress in Physical Chemistry","doi":"10.1524/9783486711639.67","publication_identifier":{"isbn":["978-3-486-59827-8"],"eisbn":["978-3-486-71163-9"]},"author":[{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"},{"last_name":"Friedrich","first_name":"Christoph","full_name":"Friedrich, Christoph"},{"last_name":"Şaşıoğlu","first_name":"Ersoy","full_name":"Şaşıoğlu, Ersoy"},{"last_name":"Blügel","first_name":"Stefan","full_name":"Blügel, Stefan"}],"title":"First-principles calculation of electronic excitations in solids with SPEX","year":"2010","intvolume":"         3","publication_status":"published","date_updated":"2025-12-16T08:09:01Z"},{"external_id":{"arxiv":["1002.4897"],"isi":["000274998000084"]},"oa":"1","isi":"1","citation":{"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>","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>.","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>.","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>","short":"E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, S. Blügel, Physical Review B 81 (2010).","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} }"},"file_date_updated":"2020-08-30T15:06:10Z","quality_controlled":"1","publisher":"American Physical Society","_id":"18560","volume":81,"user_id":"16199","ddc":["530"],"status":"public","has_accepted_license":"1","date_created":"2020-08-28T11:31:26Z","file":[{"title":"Wannier-function approach to spin excitations in solids","content_type":"application/pdf","file_id":"18561","date_updated":"2020-08-30T15:06:10Z","relation":"main_file","access_level":"open_access","file_size":711970,"file_name":"PhysRevB.81.054434.pdf","description":"© 2010 American Physical Society","date_created":"2020-08-28T11:33:17Z","creator":"schindlm"}],"department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"type":"journal_article","issue":"5","publication":"Physical Review B","abstract":[{"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.","lang":"eng"}],"language":[{"iso":"eng"}],"article_number":"054434","doi":"10.1103/PhysRevB.81.054434","publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"author":[{"full_name":"Şaşıoğlu, Ersoy","last_name":"Şaşıoğlu","first_name":"Ersoy"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno","last_name":"Schindlmayr","id":"458"},{"last_name":"Friedrich","first_name":"Christoph","full_name":"Friedrich, Christoph"},{"full_name":"Freimuth, Frank","first_name":"Frank","last_name":"Freimuth"},{"last_name":"Blügel","first_name":"Stefan","full_name":"Blügel, Stefan"}],"title":"Wannier-function approach to spin excitations in solids","year":"2010","article_type":"original","intvolume":"        81","publication_status":"published","date_updated":"2025-12-16T11:09:51Z"}]