Magnetic and thermoelectric properties of ordered double perovskite Ba2FeMoO6

The structural, magnetic and electronic properties of ordered double perovskite Ba2FeMoO6 has been calculated with the full potential linearized augmented plane wave (FPLAPW) method. Spin polarization calculations for this compound show half metallic ground state with the ferromagnetic coupling of Fe and Mo spins; the magnetic moment amounts to μFe = 3.631 μB, whereas no magnetic moment was found on the Mo site within the experimental error, which is consistent with experimental observation. Based on the electronic results, the temperature dependence of the thermoelectric properties of Ba2FeMoO6 was investigated in temperature range from 200 to 1200 K. The Seebeck coefficient became negative indicating n-type semiconducting behavior of Ba2FeMoO6 in the whole temperature range. Our results indicate that the highest dimensionless figure of merit ZT ≈ 1 was obtained at 200 K.