{"isi":"1","ddc":["530"],"publication_status":"published","issue":"8","article_number":"169","doi":"10.1140/epjb/s10051-021-00179-8","file":[{"date_updated":"2021-09-02T08:05:06Z","date_created":"2021-09-02T08:05:06Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","file_size":850389,"creator":"schindlm","access_level":"open_access","content_type":"application/pdf","relation":"main_file","title":"Lattice parameters and electronic bandgap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory","file_id":"23679","file_name":"BidaraguppeRamesh2021_Article_LatticeParametersAndElectronic.pdf"}],"has_accepted_license":"1","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"quality_controlled":"1","oa":"1","abstract":[{"text":"We perform a theoretical analysis of the structural and electronic properties of sodium potassium niobate K1-xNaxNbO3 in the orthorhombic room-temperature phase, based on density-functional theory in combination with the supercell approach. Our results for x=0 and x=0.5 are in very good agreement with experimental measurements and establish that the lattice parameters decrease linearly with increasing Na contents, disproving earlier theoretical studies based on the virtual-crystal approximation that claimed a highly nonlinear behavior with a significant structural distortion and volume reduction in K0.5Na0.5NbO3 compared to both end members of the solid solution. Furthermore, we find that the electronic band gap varies very little between x=0 and x=0.5, reflecting the small changes in the lattice parameters.","lang":"eng"}],"file_date_updated":"2021-09-02T08:05:06Z","date_created":"2021-08-08T21:21:42Z","language":[{"iso":"eng"}],"article_type":"original","date_updated":"2023-04-20T14:56:25Z","type":"journal_article","publication":"The European Physical Journal B","status":"public","intvolume":"        94","year":"2021","publisher":"EDP Sciences, Società Italiana di Fisica and Springer","author":[{"last_name":"Bidaraguppe Ramesh","id":"70064","full_name":"Bidaraguppe Ramesh, Nithin","first_name":"Nithin"},{"full_name":"Schmidt, Falko","last_name":"Schmidt","id":"35251","first_name":"Falko","orcid":"0000-0002-5071-5528"},{"id":"458","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","first_name":"Arno","orcid":"0000-0002-4855-071X"}],"_id":"22960","title":"Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"publication_identifier":{"issn":["1434-6028"],"eissn":["1434-6036"]},"volume":94,"user_id":"16199","external_id":{"isi":["000687163200002"]},"citation":{"ieee":"N. Bidaraguppe Ramesh, F. Schmidt, and A. Schindlmayr, “Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory,” <i>The European Physical Journal B</i>, vol. 94, no. 8, Art. no. 169, 2021, doi: <a href=\"https://doi.org/10.1140/epjb/s10051-021-00179-8\">10.1140/epjb/s10051-021-00179-8</a>.","mla":"Bidaraguppe Ramesh, Nithin, et al. “Lattice Parameters and Electronic Band Gap of Orthorhombic Potassium Sodium Niobate K0.5Na0.5NbO3 from Density-Functional Theory.” <i>The European Physical Journal B</i>, vol. 94, no. 8, 169, EDP Sciences, Società Italiana di Fisica and Springer, 2021, doi:<a href=\"https://doi.org/10.1140/epjb/s10051-021-00179-8\">10.1140/epjb/s10051-021-00179-8</a>.","ama":"Bidaraguppe Ramesh N, Schmidt F, Schindlmayr A. Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory. <i>The European Physical Journal B</i>. 2021;94(8). doi:<a href=\"https://doi.org/10.1140/epjb/s10051-021-00179-8\">10.1140/epjb/s10051-021-00179-8</a>","apa":"Bidaraguppe Ramesh, N., Schmidt, F., &#38; Schindlmayr, A. (2021). Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory. <i>The European Physical Journal B</i>, <i>94</i>(8), Article 169. <a href=\"https://doi.org/10.1140/epjb/s10051-021-00179-8\">https://doi.org/10.1140/epjb/s10051-021-00179-8</a>","bibtex":"@article{Bidaraguppe Ramesh_Schmidt_Schindlmayr_2021, title={Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory}, volume={94}, DOI={<a href=\"https://doi.org/10.1140/epjb/s10051-021-00179-8\">10.1140/epjb/s10051-021-00179-8</a>}, number={8169}, journal={The European Physical Journal B}, publisher={EDP Sciences, Società Italiana di Fisica and Springer}, author={Bidaraguppe Ramesh, Nithin and Schmidt, Falko and Schindlmayr, Arno}, year={2021} }","chicago":"Bidaraguppe Ramesh, Nithin, Falko Schmidt, and Arno Schindlmayr. “Lattice Parameters and Electronic Band Gap of Orthorhombic Potassium Sodium Niobate K0.5Na0.5NbO3 from Density-Functional Theory.” <i>The European Physical Journal B</i> 94, no. 8 (2021). <a href=\"https://doi.org/10.1140/epjb/s10051-021-00179-8\">https://doi.org/10.1140/epjb/s10051-021-00179-8</a>.","short":"N. Bidaraguppe Ramesh, F. Schmidt, A. Schindlmayr, The European Physical Journal B 94 (2021)."}}