--- res: bibo_abstract: - 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.@eng bibo_authorlist: - foaf_Person: foaf_givenName: Nithin foaf_name: Bidaraguppe Ramesh, Nithin foaf_surname: Bidaraguppe Ramesh foaf_workInfoHomepage: http://www.librecat.org/personId=70064 - foaf_Person: foaf_givenName: Falko foaf_name: Schmidt, Falko foaf_surname: Schmidt foaf_workInfoHomepage: http://www.librecat.org/personId=35251 orcid: 0000-0002-5071-5528 - foaf_Person: foaf_givenName: Arno foaf_name: Schindlmayr, Arno foaf_surname: Schindlmayr foaf_workInfoHomepage: http://www.librecat.org/personId=458 orcid: 0000-0002-4855-071X bibo_doi: 10.1140/epjb/s10051-021-00179-8 bibo_issue: '8' bibo_volume: 94 dct_date: 2021^xs_gYear dct_identifier: - UT:000687163200002 dct_isPartOf: - http://id.crossref.org/issn/1434-6028 - http://id.crossref.org/issn/1434-6036 dct_language: eng dct_publisher: EDP Sciences, Società Italiana di Fisica and Springer@ dct_title: Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory@ ...