First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B = Ti, V) perovskites

This study has explored numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) quadruple perovskites employing the density functional theory (DFT) method. The calculated lattice constants show inclinable compliance with the experimental results that ensure their structural stability. The mechanical permanence of these two compounds was observed by the Born stability criteria as well. The mechanical and elastic behaviors have been rationalized to investigate elastic constants, bulk, shear, and Young’s modulus, Pugh’s ratio, Poisson’s ratio, and elastic anisotropy indexes. The ductility and anisotropic indexes confirm that both materials are ductile and anisotropic in essence. The band structure of CPTO reveals a 0.88 and 0.46 eV direct narrow band gap while using TB-mBJ and GGA-PBE potentials, respectively, which is an indication of its fascinating semiconducting nature. Whereas, CPVO perovskite exhibits a metallic character. The calculated partial density of states indicates the strong hybridization between Pd-4d and O-2p orbital electrons for CPTO, whereas Pd-4d and V-3d-O-2p for CPVO. The study of the chemical bonding nature and electronic charge distribution graph reveals the coexistence of covalent O-V/Pd bonds, ionic O-Ti/Ca bonds, as well as metallic Ti/V-Ti/V bonding for both compounds. The Fermi surface of CPVO ensures a kind of hole as well as electron faces simultaneously, indicating multifarious band characteristics. The prediction of the static real dielectric function (optical property) of CPTO at zero energy implies its promising dielectric nature. The photoconductivity and absorption coefficient of CPBO display good qualitative compliance with the consequences of band structure computations. The calculated thermodynamic properties manifest the thermodynamical stability for CPBO, whereas phonon dispersions of CPVO exhibit stable phonon dispersion in contrast to slightly unstable phonon dispersion of CPTO. The predicted Debye temperature (θD) has been utilized to correlate its topical features including thermoelectric behaviors. The studied thermoelectric transport properties of CPTO yielded a higher Seebeck coefficient (186 μV/K), power factor (11.9 μWcm−1K−2), and figure of merit (ZT) value of about 0.8 at 800 K, indicating that this material could be a promising candidate for thermoelectric applications.