LAUSR

Abstract The thermoelectric properties of the spin-polarized β′-Tb 2 (MoO 4 ) 3 phase are calculated using first-principles and second-principles methods to solve the semi-classical Bloch-Boltzmann transport equations. It is interesting to highlight that the calculated electronic band structure reveals that the β′-Tb 2 (MoO 4 ) 3 has parabolic bands in the vicinity of the Fermi level (E F ); therefore, the carriers exhibit low effective mass and hence high mobility. The existence of strong covalent bonds between Mo and O in the MoO 4 tetrahedrons is more favorable for the transport of the carriers than the ionic bond. It has been found that the carrier concentration of spin-up (↑) and spin-down (↓) increases linearly with increasing the temperature and exhibits a maximum carrier concentration at E F . The calculations reveal that the β′-Tb 2 (MoO 4 ) 3 exhibits maximum electrical conductivity, minimum electronic thermal conductivity, a large Seebeck coefficient and a high power factor at E F for (↑) and (↓). Therefore, the vicinity of E F is the area where the β′-Tb 2 (MoO 4 ) 3 is expected to show maximum efficiency.