Insight into the Structural, Electronic, Elastic, Optical, and Magnetic Properties of Cubic Fluoroperovskites ABF(3) (A = Tl, B = Nb, V) Compounds: Probed by DFT

This work displays the structural, electronic, elastic, optical, and magnetic properties in spin-polarized configurations for cubic fluoroperovskite [Formula: see text] (A = Tl, B = Nb, V) compounds studied by density functional theory (DFT) by means of the Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach. The ground state characteristics of these compounds, i.e., the lattice parameters [Formula: see text] , bulk modulus (B), and its pressure derivative [Formula: see text] are investigated. The structural properties depict that the selected compounds retain a cubic crystalline structure and have stable ground state energy. Electronic-band structures and DOS (density of states) in spin-polarized cases are studied which reports the semiconducting nature of both materials. The TDOS (total density of states) and PDOS (partial density of states) studies in both spin configurations show that the maximum contributions of states to the different bands is due to the B-site (p-states) atoms as well as F (p-states) atoms. Elastic properties including anisotropy factor (A), elastic constants, i.e., C(11), C(12), and C(44), Poisson’s ratio (υ), shear modulus and (G), Young’s modulus (E) are computed. In terms of elastic properties, the higher (bulk modulus) “B” and ratio of “B/G” yield that these materials exhibit a ductile character. Magnetic properties indicate that both the compounds are ferromagnetic. In addition, investigations of the optical spectra including the real ([Formula: see text]) and imaginary ([Formula: see text]) component of the dielectric function, refractive index [Formula: see text] , optical reflectivity [Formula: see text] , optical conductivity [Formula: see text] , absorption coefficient [Formula: see text] , energy loss function [Formula: see text] , and electron extinction coefficient [Formula: see text] are carried out which shows the transparent nature of [Formula: see text] and [Formula: see text]. Based on the reported research work on these selected materials, their applications can be predicted in many modern electronic gadgets.