{"external_id":{"isi":["000687163200002"]},"quality_controlled":"1","article_number":"169","issue":"8","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"isi":"1","author":[{"full_name":"Bidaraguppe Ramesh, Nithin","id":"70064","last_name":"Bidaraguppe Ramesh","first_name":"Nithin"},{"full_name":"Schmidt, Falko","orcid":"0000-0002-5071-5528","id":"35251","last_name":"Schmidt","first_name":"Falko"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","id":"458","last_name":"Schindlmayr","first_name":"Arno"}],"file_date_updated":"2021-09-02T08:05:06Z","_id":"22960","publisher":"EDP Sciences, Società Italiana di Fisica and Springer","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."}],"year":"2021","publication_identifier":{"eissn":["1434-6036"],"issn":["1434-6028"]},"project":[{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"oa":"1","status":"public","intvolume":" 94","publication":"The European Physical Journal B","publication_status":"published","doi":"10.1140/epjb/s10051-021-00179-8","language":[{"iso":"eng"}],"date_created":"2021-08-08T21:21:42Z","date_updated":"2023-04-20T14:56:25Z","ddc":["530"],"type":"journal_article","volume":94,"article_type":"original","title":"Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory","citation":{"mla":"Bidaraguppe Ramesh, Nithin, et al. “Lattice Parameters and Electronic Band Gap of Orthorhombic Potassium Sodium Niobate K0.5Na0.5NbO3 from Density-Functional Theory.” The European Physical Journal B, vol. 94, no. 8, 169, EDP Sciences, Società Italiana di Fisica and Springer, 2021, doi:10.1140/epjb/s10051-021-00179-8.","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,” The European Physical Journal B, vol. 94, no. 8, Art. no. 169, 2021, doi: 10.1140/epjb/s10051-021-00179-8.","short":"N. Bidaraguppe Ramesh, F. Schmidt, A. Schindlmayr, The European Physical Journal B 94 (2021).","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. The European Physical Journal B. 2021;94(8). doi:10.1140/epjb/s10051-021-00179-8","apa":"Bidaraguppe Ramesh, N., Schmidt, F., & Schindlmayr, A. (2021). Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory. The European Physical Journal B, 94(8), Article 169. https://doi.org/10.1140/epjb/s10051-021-00179-8","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.” The European Physical Journal B 94, no. 8 (2021). https://doi.org/10.1140/epjb/s10051-021-00179-8.","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={10.1140/epjb/s10051-021-00179-8}, 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} }"},"file":[{"content_type":"application/pdf","date_created":"2021-09-02T08:05:06Z","access_level":"open_access","date_updated":"2021-09-02T08:05:06Z","file_id":"23679","relation":"main_file","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","file_size":850389,"creator":"schindlm","title":"Lattice parameters and electronic bandgap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory","file_name":"BidaraguppeRamesh2021_Article_LatticeParametersAndElectronic.pdf"}],"has_accepted_license":"1","user_id":"16199"}