First-principles study on the electronic structure and transport properties of Mn3Cu4Bi4

Density functional calculations were used to elucidate the electronic structure and some transport properties of Mn3Cu4Bi4. The calculations results indicate that Mn3Cu4Bi4 compound possesses metallic character and has high carrier concentration. Moreover, Mn3Cu4Bi4 compound is a ferromagnetic material due to the exchange interaction of Mn-3d electrons. The Boltzmann kinetic transport theory was used to calculate the Seebeck coefficient with the constant relaxation time approximation. The result shows that the thermoelectric properties of Mn3Cu4Bi4 is isotropic and the Seebeck coefficient reaches 30.9 μV/K at 490 K when the chemical potential μ is −0.043 eV, which is higher than that of many metals. It is the first time to report the Seebeck coefficient of Mn3Cu4Bi4.