Duran, DuyguErdinc, BahattinAycibin, MuratAkkus, Harun2025-05-102025-05-1020150015-01931563-511210.1080/00150193.2015.10994162-s2.0-84950315737https://doi.org/10.1080/00150193.2015.1099416https://hdl.handle.net/20.500.14720/15596Aycibin, Murat/0000-0002-2634-3082In this paper, we investigated the electronic band structure, total and partial density of states and optical properties of ferroelectric Bi2NbO5F structure with space group Pca2(1) using the density functional theory under the generalized gradient approximation. Our computational results show that Bi2NbO5F compound is a ferroelectric semiconductor with a narrow band gap. Due to anisotropy, linear optical properties of component were calculated for three crystallographic directions.eninfo:eu-repo/semantics/closedAccessDensity Functional TheoryElectronic Band StructureOptical PropertiesFerroelectric MaterialsBi2Nbo5FArticle4861Q4Q42532WOS:000370152000004