Insight into the Structural, Electronic, Elastic, Optical, and Magnetic Properties of Cubic Fluoroperovskites ABF₃ (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 presented.) (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 presented.), bulk modulus (B), and its pressure derivative (Formula presented.) 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., C₁₁, C₁₂, and C₄₄, 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 presented.)) and imaginary ((Formula presented.)) component of the dielectric function, refractive index (Formula presented.), optical reflectivity (Formula presented.), optical conductivity (Formula presented.), absorption coefficient (Formula presented.), energy loss function (Formula presented.), and electron extinction coefficient (Formula presented.) are carried out which shows the transparent nature of (Formula presented.) and (Formula presented.). Based on the reported research work on these selected materials, their applications can be predicted in many modern electronic gadgets.