Revealing the transport properties of the spin-polarized β'-Tb_2(MoO_4)3: DFT+U

摘要

Graphical abstract Display Omitted Highlights • Spin-polarized transport properties of β′-Tb2(MoO4)3 phase are calculated. • The carriers exhibit low effective mass and hence high mobility. • The existence of strong covalent bonds is more favorable for transport the carriers. • EF is the area where the β′-Tb2(MoO4)3 expected to show maximum efficiency. Abstract The thermoelectric properties of the spin-polarized β′-Tb2(MoO4)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′-Tb2(MoO4)3 has parabolic bands in the vicinity of the Fermi level (EF); therefore, the carriers exhibit low effective mass and hence high mobility. The existence of strong covalent bonds between Mo and O in the MoO4 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 EF. The calculations reveal that the β′-Tb2(MoO4)3 exhibits maximum electrical conductivity, minimum electronic thermal conductivity, a large Seebeck coefficient and a high power factor at EF for (↑) and (↓). Therefore, the vicinity of EF is the area where the β′-Tb2(MoO4)3 is expected to show maximum efficiency.