Specific thermoelectric features of novel CaPd3B4O12 (B = Ti, V) perovskites following DFT calculations

Perovskite materials demonstrate excellent elastic and thermoelectric properties. We report for the first time theoretical investigation of CaPd3B4O12 (B = Ti, V) perovskite and perform the electronic calculations using full potential linear augmented plane wave (FP-LAPW) method within a framework of DFT approach. The transport properties were calculated using semi-local Boltzmann transport theory. As the Pd2+ occupied at A′-sites in perovskite their orbitals are very close to Fermi level and cause drastic changes in electronic band structure and transport properties of CaPd3B4O12 (B = Ti, V) perovskite. Both materials exhibit good elastic properties. The thermoelectric figure of merit for CaPd3Ti4O12 is (ZT = 0.8) so this material is good for cooling devices and thermoelectric applications. Our investigated results are in good agreement with experimental reported results.