First principle study of structural, electronic, elastic and optical properties of tixf3 (x = ag and pd) employing accurate tb-mbj approach

This research presents within the full potential linearized augmented plane wave (FP-LAPW) technique with the first-principles calculations to investigate the structural, electronic, elastic and optical properties of ternary cubic perovskites of the form TlXF3 (X= Ag and Pd) compounds. All these calculation is done by WIEN2k code within the density functional theory (DFT). The modified Becke-Johnson potential (TBmBJ) is used for the optical and electronic properties. TDOS and PDOS analysis shows that both TlAgF3 and TlPdF3 are structurally stable and the main contribution of the states in TlAgF3 compound is due to the Tl (d-orbitals) atoms and that in TlPdF3 compound, F (p-states) contributes the more. The electronic-band structure analysis shows the metallic properties having no band gaps. Optical properties are also discussed using dielectric function. Elastic calculation revealed that both compounds are anisotropic, brittle and ionic.