[{"publication":"The European Physical Journal B","issue":"8","abstract":[{"lang":"eng","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."}],"file":[{"creator":"schindlm","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2021-09-02T08:05:06Z","relation":"main_file","date_updated":"2021-09-02T08:05:06Z","file_name":"BidaraguppeRamesh2021_Article_LatticeParametersAndElectronic.pdf","access_level":"open_access","file_size":850389,"title":"Lattice parameters and electronic bandgap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory","file_id":"23679","content_type":"application/pdf"}],"date_created":"2021-08-08T21:21:42Z","type":"journal_article","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"year":"2021","title":"Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory","author":[{"full_name":"Bidaraguppe Ramesh, Nithin","last_name":"Bidaraguppe Ramesh","first_name":"Nithin","id":"70064"},{"last_name":"Schmidt","orcid":"0000-0002-5071-5528","first_name":"Falko","full_name":"Schmidt, Falko","id":"35251"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"}],"publication_identifier":{"eissn":["1434-6036"],"issn":["1434-6028"]},"publication_status":"published","date_updated":"2023-04-20T14:56:25Z","article_type":"original","intvolume":"        94","article_number":"169","language":[{"iso":"eng"}],"doi":"10.1140/epjb/s10051-021-00179-8","file_date_updated":"2021-09-02T08:05:06Z","citation":{"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>","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>.","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).","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>","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} }"},"isi":"1","quality_controlled":"1","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"external_id":{"isi":["000687163200002"]},"oa":"1","status":"public","has_accepted_license":"1","_id":"22960","publisher":"EDP Sciences, Società Italiana di Fisica and Springer","user_id":"16199","ddc":["530"],"volume":94}]