Computation of structural, electronic, elastic, and optical properties of batf(3) (t = hf and ta) ternary fluoride perovskites using dft approach

In the current research, we focus on the computation of some physical properties including structural, electronic elastic, and optical properties of barium-based BaXF3 (X= Hf, and Ta) fluoroperovskites using the DFT approach within the wien2k simulation package. Structurally it is found that these cubic crystal compounds are stable having a tolerance factor of 0.93 for BaHfF3 and 0.954 for BaTlF3. The most accurate exchange-correlation potential that is TB-mBJ is for the accurate measurement of electronic properties and the computations of electronic properties, i.e., from the band's structures and density of states (DOS) depict that these materials are metallic with having overlapping valence and conduction bands. Elastic properties are computed for both the selected compounds using the IRelast cubic elastic package and it is found that the compounds of interest are mechanically stable, anisotropic, ductile, and possess hardness for scratching. The optical properties within 0 eV to 40 eV incident photon energy were measured and we concluded that these materials are optically active at low energy ranges because they are metallic. In addition to that, high optical conductivity, absorption, and high reflectivity are observed for BaTF3 (T = Hf, and Ta) fluoroperovskite compounds. Herein we report for the first time the computational DFT-based precise results for both the compounds and from the reported work we deem the applications of selected fluoroperovskites will be relevant in many modern electronic and metallic industries.