The first principle calculations of magnetic and thermoelectric properties of Ba2CeCoO6 with GGA and mBJ approximations

The magnetic and thermoelectric properties of a double perovskite Ba2CeCoO6 have been calculated by using the first principle density function theory (DFT). The FPLAPW method within the (GGA) and (mBJ) approximations is chosen in the computational approach. The Ba2CeCoO6 crystallize in cubic structure with space group Fm (3) over barm, where the lattice constant is 8.2984 angstrom. These compound exhibits the half-metallic ferromagnetic properties. A value of 1 mu B is found for the total magnetic moment with an important contribution from Co atoms. We calculated the thermoelectric properties of Ba2CeCoO6 using the Boltzmann transport equations within the DFT. Such properties are explained in terms of electrical conductivities, thermal conductivities, Seebeck coefficient, and the merit factor. Ranging from 100 to 1200 K; the figure of merit value is between [0.94-0.99] indicating that Ba2CeCoO6 is a good candidate for thermoelectric applications at high and low temperature. (c) 2019 Elsevier B.V. All rights reserved.