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Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO)double perovskites have been explored based on density functional theory (DFT).The calculated structural parameters fairly agree with the experimental data toconfirm their stability. The mechanical stability of these two compounds wasclearly observed by the Born stability criteria. To rationalize the mechanicalbehavior, we investigate elastic constants, bulk, shear and Young's modulus,Pugh's ratio, Poisson's ratio and elastic anisotropy index. The ductility indexconfirms that both materials are ductile in nature. The electronic bandstructure of CPTO and CPVO reveals the direct band gap semiconducting in natureand metallic characteristics, respectively. The calculated partial density ofstates indicates the strong hybridization between Pd 4d and O 2p orbitalelectrons for CPTO and Pd 4d and V 3d O 2p for CPVO. The study of electroniccharge density map confirms the coexistence of covalent, ionic and metallicbonding for both compounds. Fermi surface calculation of CPVO ensures bothelectron and hole like surfaces indicating the multiple band nature. In themidst of optical properties, photoconductivity and absorption coefficient ofboth compounds reveal well qualitative compliance with consequences of bandstructure computations. Among the thermodynamic properties, the Debyetemperature has been calculated to correlate its topical features includingthermoelectric behavior. The studied thermoelectric transport properties ofCPTO yielded the Seebeck coefficient (186 microVK-1), power factor (11.9microWcm-1K-2) and figure of merit (ZT) value of about 0.8 at 800 K indicatethat this material could be a promising candidate for thermoelectric deviceapplication.

An ab-initio study on physical properties of Pd2+ incorporated double perovskites CaPd3B4O12 (B = Ti, V)