Investigation of thermoelectric response, mechanical stability and thermodynamic behavior of Sr2MgPdO6 and Sr2MgPtO6 double perovskites: A DFT insights

The Density Functional Theory (DFT) study of Sr2MgPdO6 and Sr2MgPtO6 double perovskite compounds has been carried out to explore the properties of these materials and their nature. It was observed that these compounds are formed into crystals of cubic perovskite structural arrangement which resides with the Fm-3m (No.225) space group. Electronic band structure confirmed that these double perovskite oxides are semiconductors in nature. The estimated elastic constants and other mechanical parameters confirmed the ductile nature of Sr2MgPdO6 and Sr2MgPtO6. The thermodynamic properties include entropy, internal energy, specific heat, and vibrational free energy are observed for these double perovskites. Using BoltzTrap software, the thermoelectric behavior of these materials has been investigated by calculating electrical conductivity and electronic thermal conductivity concerning scattering time, and Seebeck-coefficient. Power factor and figure of merit are also calculated with the help of these parameters to check the applicability of the materials for waste heat recovery systems and advanced technologies.