Erdinc, B.Aycibin, M.Secuk, M. N.Gulebaglan, S. E.Dogan, E. K.Akkus, H.2025-05-102025-05-1020142147-17622-s2.0-84911892326https://hdl.handle.net/20.500.14720/20502Aycibin, Murat/0000-0002-2634-3082The calculated results for structural optimization, electronic band structure, total density of states and optical properties of a rhombohedral NaCaF3 compound were discussed using generalized gradient approximation under the density functional theory. According to our calculation, NaCaF3 crystal has a direct band transition. Moreover, optical properties of NaCaF3 were investigated using scissor approximation. This is the first theoretical study of rhombohedral crystal structure of NaCaF3 as far as we know.eninfo:eu-repo/semantics/closedAccessDensity Functional TheoryElectronic Band StructureOptical PropertiesArticle274N/AQ310931097WOS:000421177200009