{"publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"publication_status":"published","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"isi":"1","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","external_id":{"isi":["000370794800004"]},"language":[{"iso":"eng"}],"doi":"10.1103/PhysRevB.93.075205","oa":"1","date_updated":"2022-01-06T06:50:26Z","volume":93,"status":"public","has_accepted_license":"1","date_created":"2019-05-29T07:50:59Z","quality_controlled":"1","author":[{"first_name":"Arthur","full_name":"Riefer, Arthur","last_name":"Riefer"},{"last_name":"Friedrich","full_name":"Friedrich, Michael","first_name":"Michael"},{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","id":"171","last_name":"Gerstmann"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"publisher":"American Physical Society","publication":"Physical Review B","file_date_updated":"2020-08-30T14:39:23Z","file":[{"file_size":1314637,"title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","access_level":"open_access","date_created":"2020-08-27T20:36:43Z","file_name":"PhysRevB.93.075205.pdf","date_updated":"2020-08-30T14:39:23Z","content_type":"application/pdf","description":"© 2016 American Physical Society","relation":"main_file","file_id":"18469","creator":"schindlm"}],"ddc":["530"],"user_id":"458","article_type":"original","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"}],"type":"journal_article","year":"2016","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,” Physical Review B, vol. 93, no. 7, 2016.","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.” Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.","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={10.1103/PhysRevB.93.075205}, 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} }","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.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.","apa":"Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7). https://doi.org/10.1103/PhysRevB.93.075205","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. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205"},"article_number":"075205","issue":"7","intvolume":" 93","_id":"10024"}