First-principles studies of thermoelectric and thermodynamic properties of the complex perovskite Ba3MnNb2O9

The structural, electronic, magnetic, thermoelectric and thermodynamic properties of Ba3MnNb2O9 have been investigated using the full-potential linearized augmented plane wave method. Besides, the thermodynamic properties of the materials of interest have been studied using the quasi-harmonic Debye model accommodating the lattice vibrations effects.