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. A comparison between the computed crystal structure parameters and the corresponding experimental counterparts shows a very good agreement between them. The band structures (BS) and density of states (DOS) ensure the magnetic semiconductors nature of the studied complex perovskite. Moreover, the thermoelectric properties of this compound were studied using the transport quasi-classical theory. The effects of pressure and temperature on the studied properties are found to be highly effective in tuning some of the macroscopic properties of the compound in question.