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