[{"status":"public","type":"journal_article","file_date_updated":"2021-07-15T20:16:55Z","isi":"1","article_number":"039901","user_id":"16199","department":[{"_id":"296"},{"_id":"15"},{"_id":"170"}],"_id":"22761","citation":{"apa":"Friedrich, C., Blügel, S., &#38; Schindlmayr, A. (2021). Erratum: Efficient implementation of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81, 125102 (2010)]. <i>Physical Review B</i>, <i>104</i>(3), Article 039901. <a href=\"https://doi.org/10.1103/PhysRevB.104.039901\">https://doi.org/10.1103/PhysRevB.104.039901</a>","bibtex":"@article{Friedrich_Blügel_Schindlmayr_2021, title={Erratum: Efficient implementation of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81, 125102 (2010)]}, volume={104}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.104.039901\">10.1103/PhysRevB.104.039901</a>}, number={3039901}, journal={Physical Review B}, publisher={American Physical Society}, author={Friedrich, Christoph and Blügel, Stefan and Schindlmayr, Arno}, year={2021} }","mla":"Friedrich, Christoph, et al. “Erratum: Efficient Implementation of the GW Approximation within the All-Electron FLAPW Method [Phys. Rev. B 81, 125102 (2010)].” <i>Physical Review B</i>, vol. 104, no. 3, 039901, American Physical Society, 2021, doi:<a href=\"https://doi.org/10.1103/PhysRevB.104.039901\">10.1103/PhysRevB.104.039901</a>.","short":"C. Friedrich, S. Blügel, A. Schindlmayr, Physical Review B 104 (2021).","ama":"Friedrich C, Blügel S, Schindlmayr A. Erratum: Efficient implementation of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81, 125102 (2010)]. <i>Physical Review B</i>. 2021;104(3). doi:<a href=\"https://doi.org/10.1103/PhysRevB.104.039901\">10.1103/PhysRevB.104.039901</a>","ieee":"C. Friedrich, S. Blügel, and A. Schindlmayr, “Erratum: Efficient implementation of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81, 125102 (2010)],” <i>Physical Review B</i>, vol. 104, no. 3, Art. no. 039901, 2021, doi: <a href=\"https://doi.org/10.1103/PhysRevB.104.039901\">10.1103/PhysRevB.104.039901</a>.","chicago":"Friedrich, Christoph, Stefan Blügel, and Arno Schindlmayr. “Erratum: Efficient Implementation of the GW Approximation within the All-Electron FLAPW Method [Phys. Rev. B 81, 125102 (2010)].” <i>Physical Review B</i> 104, no. 3 (2021). <a href=\"https://doi.org/10.1103/PhysRevB.104.039901\">https://doi.org/10.1103/PhysRevB.104.039901</a>."},"intvolume":"       104","related_material":{"record":[{"status":"public","id":"18558","relation":"other"}]},"publication_status":"published","publication_identifier":{"issn":["2469-9950"],"eissn":["2469-9969"]},"has_accepted_license":"1","doi":"10.1103/PhysRevB.104.039901","author":[{"last_name":"Friedrich","full_name":"Friedrich, Christoph","first_name":"Christoph"},{"last_name":"Blügel","full_name":"Blügel, Stefan","first_name":"Stefan"},{"id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"}],"volume":104,"date_updated":"2023-04-20T14:57:09Z","oa":"1","file":[{"content_type":"application/pdf","file_size":180926,"file_name":"PhysRevB.104.039901.pdf","creator":"schindlm","relation":"main_file","title":"Erratum: Efficient implementation of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81, 125102 (2010)]","description":"© 2021 American Physical Society","file_id":"22763","access_level":"open_access","date_updated":"2021-07-15T20:16:55Z","date_created":"2021-07-15T20:16:55Z"}],"publication":"Physical Review B","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000671587300006"]},"year":"2021","issue":"3","quality_controlled":"1","title":"Erratum: Efficient implementation of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81, 125102 (2010)]","date_created":"2021-07-15T19:59:00Z","publisher":"American Physical Society"},{"file":[{"content_type":"application/pdf","file_size":804012,"file_name":"PhysRevB.104.174110.pdf","creator":"schindlm","relation":"main_file","title":"Polaronic enhancement of second-harmonic generation in lithium niobate","description":"© 2021 American Physical Society","file_id":"27577","access_level":"open_access","date_updated":"2021-11-18T20:49:19Z","date_created":"2021-11-18T20:49:19Z"}],"abstract":[{"lang":"eng","text":"Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility χ(2) of lithium niobate (LiNbO3). Defect trapped polarons and bipolarons are found to strongly enhance the nonlinear susceptibility of the material, in particular if localized at NbV–VLi defect pairs. This is essentially a consequence of the polaronic excitation resulting in relaxation-induced gap states. The occupation of these levels leads to strongly enhanced χ(2) coefficients and allows for the spatial and transient modification of the second-harmonic generation of macroscopic samples."}],"publication":"Physical Review B","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"arxiv":["2106.01145"],"isi":["000720931400007"]},"year":"2021","quality_controlled":"1","title":"Polaronic enhancement of second-harmonic generation in lithium niobate","date_created":"2021-08-16T19:09:46Z","publisher":"American Physical Society","status":"public","type":"journal_article","file_date_updated":"2021-11-18T20:49:19Z","isi":"1","article_type":"original","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"790"}],"user_id":"171","_id":"23418","project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"174110","intvolume":"       104","citation":{"ama":"Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. <i>Physical Review B</i>. 2021;104:174110. doi:<a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>","chicago":"Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” <i>Physical Review B</i> 104 (2021): 174110. <a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">https://doi.org/10.1103/PhysRevB.104.174110</a>.","ieee":"A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” <i>Physical Review B</i>, vol. 104, p. 174110, 2021, doi: <a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>.","short":"A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.","bibtex":"@article{Kozub_Schindlmayr_Gerstmann_Schmidt_2021, title={Polaronic enhancement of second-harmonic generation in lithium niobate}, volume={104}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>}, journal={Physical Review B}, publisher={American Physical Society}, author={Kozub, Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2021}, pages={174110} }","mla":"Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” <i>Physical Review B</i>, vol. 104, American Physical Society, 2021, p. 174110, doi:<a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>.","apa":"Kozub, A. L., Schindlmayr, A., Gerstmann, U., &#38; Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. <i>Physical Review B</i>, <i>104</i>, 174110. <a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">https://doi.org/10.1103/PhysRevB.104.174110</a>"},"has_accepted_license":"1","publication_identifier":{"issn":["2469-9950"],"eissn":["2469-9969"]},"publication_status":"published","doi":"10.1103/PhysRevB.104.174110","volume":104,"author":[{"full_name":"Kozub, Agnieszka L.","id":"77566","orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","first_name":"Agnieszka L."},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"oa":"1","date_updated":"2023-04-21T11:15:30Z"},{"publication":"Physical Review B","abstract":[{"lang":"eng","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."}],"file":[{"content_type":"application/pdf","file_size":1314637,"file_name":"PhysRevB.93.075205.pdf","creator":"schindlm","relation":"main_file","description":"© 2016 American Physical Society","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","access_level":"open_access","file_id":"18469","date_updated":"2020-08-30T14:39:23Z","date_created":"2020-08-27T20:36:43Z"}],"external_id":{"isi":["000370794800004"]},"ddc":["530"],"language":[{"iso":"eng"}],"quality_controlled":"1","issue":"7","year":"2016","publisher":"American Physical Society","date_created":"2019-05-29T07:50:59Z","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","type":"journal_article","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"10024","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"article_number":"075205","isi":"1","article_type":"original","file_date_updated":"2020-08-30T14:39:23Z","publication_status":"published","publication_identifier":{"issn":["2469-9950"],"eissn":["2469-9969"]},"has_accepted_license":"1","citation":{"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>.","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>.","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>","short":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).","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>.","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>"},"intvolume":"        93","oa":"1","date_updated":"2025-12-05T09:59:57Z","author":[{"first_name":"Arthur","full_name":"Riefer, Arthur","last_name":"Riefer"},{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"volume":93,"doi":"10.1103/PhysRevB.93.075205"}]