[{"publisher":"EDP Sciences, Società Italiana di Fisica and Springer","date_created":"2021-08-08T21:21:42Z","title":"Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory","quality_controlled":"1","issue":"8","year":"2021","external_id":{"isi":["000687163200002"]},"ddc":["530"],"language":[{"iso":"eng"}],"publication":"The European Physical Journal B","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":[{"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)","title":"Lattice parameters and electronic bandgap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory","access_level":"open_access","file_id":"23679","relation":"main_file","creator":"schindlm","file_size":850389,"file_name":"BidaraguppeRamesh2021_Article_LatticeParametersAndElectronic.pdf","content_type":"application/pdf"}],"oa":"1","date_updated":"2023-04-20T14:56:25Z","volume":94,"author":[{"last_name":"Bidaraguppe Ramesh","id":"70064","full_name":"Bidaraguppe Ramesh, Nithin","first_name":"Nithin"},{"id":"35251","full_name":"Schmidt, Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","first_name":"Falko"},{"id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"}],"doi":"10.1140/epjb/s10051-021-00179-8","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>","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>.","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>.","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} }","short":"N. Bidaraguppe Ramesh, F. Schmidt, A. Schindlmayr, The European Physical Journal B 94 (2021).","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>"},"_id":"22960","project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"user_id":"16199","article_type":"original","isi":"1","article_number":"169","file_date_updated":"2021-09-02T08:05:06Z","type":"journal_article","status":"public"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"35"},{"_id":"230"}],"user_id":"16199","_id":"13913","language":[{"iso":"eng"}],"publication":"The European Physical Journal B","type":"journal_article","status":"public","volume":89,"author":[{"full_name":"Liu, Hong","last_name":"Liu","first_name":"Hong"}],"date_created":"2019-10-18T08:26:47Z","date_updated":"2025-12-16T08:01:03Z","doi":"10.1140/epjb/e2016-70476-8","title":"Influence of strong screening effect on the perpendicular- polarized linear excitonic absorption spectra of semiconducting carbon nanotubes","publication_identifier":{"issn":["1434-6028","1434-6036"]},"publication_status":"published","page":"230","intvolume":"        89","citation":{"chicago":"Liu, Hong. “Influence of Strong Screening Effect on the Perpendicular- Polarized Linear Excitonic Absorption Spectra of Semiconducting Carbon Nanotubes.” <i>The European Physical Journal B</i> 89 (2016): 230. <a href=\"https://doi.org/10.1140/epjb/e2016-70476-8\">https://doi.org/10.1140/epjb/e2016-70476-8</a>.","ieee":"H. Liu, “Influence of strong screening effect on the perpendicular- polarized linear excitonic absorption spectra of semiconducting carbon nanotubes,” <i>The European Physical Journal B</i>, vol. 89, p. 230, 2016, doi: <a href=\"https://doi.org/10.1140/epjb/e2016-70476-8\">10.1140/epjb/e2016-70476-8</a>.","ama":"Liu H. Influence of strong screening effect on the perpendicular- polarized linear excitonic absorption spectra of semiconducting carbon nanotubes. <i>The European Physical Journal B</i>. 2016;89:230. doi:<a href=\"https://doi.org/10.1140/epjb/e2016-70476-8\">10.1140/epjb/e2016-70476-8</a>","bibtex":"@article{Liu_2016, title={Influence of strong screening effect on the perpendicular- polarized linear excitonic absorption spectra of semiconducting carbon nanotubes}, volume={89}, DOI={<a href=\"https://doi.org/10.1140/epjb/e2016-70476-8\">10.1140/epjb/e2016-70476-8</a>}, journal={The European Physical Journal B}, author={Liu, Hong}, year={2016}, pages={230} }","short":"H. Liu, The European Physical Journal B 89 (2016) 230.","mla":"Liu, Hong. “Influence of Strong Screening Effect on the Perpendicular- Polarized Linear Excitonic Absorption Spectra of Semiconducting Carbon Nanotubes.” <i>The European Physical Journal B</i>, vol. 89, 2016, p. 230, doi:<a href=\"https://doi.org/10.1140/epjb/e2016-70476-8\">10.1140/epjb/e2016-70476-8</a>.","apa":"Liu, H. (2016). Influence of strong screening effect on the perpendicular- polarized linear excitonic absorption spectra of semiconducting carbon nanotubes. <i>The European Physical Journal B</i>, <i>89</i>, 230. <a href=\"https://doi.org/10.1140/epjb/e2016-70476-8\">https://doi.org/10.1140/epjb/e2016-70476-8</a>"},"year":"2016"}]