Thermoelectric performance of the filled-skutterudite LaFe _4Sb_(12) and CeFe_4Sb_(12)

摘要

We present the calculations of the electronic structure and transport properties on the filled-skutterudites LaFe_4Sb_(12) and CeFe_4Sb_(12) using the full-potential linearized augmented plane-wave method and the semi-classical Boltzmann theory. Our calculation indicates that LaFe_4Sb_(12) and CeFe_4Sb _(12) have the large density of states near the Fermi level. The obtained Seebeck coefficient and the magnetic susceptibilities are in good agreement with experimental results. It is found that n-type doping in the CeFe_4Sb_(12) compound may be more favorable than p-type doping below 900 K and p-type doping in the CeFe_4Sb_(12) compound may be more favorable than n-type doping above 900 K. It is also seen that n-type doping in the LaFe_4Sb_(12) compound may be more favorable than p-type doping below 700 K and p-type doping in the LaFe _4Sb_(12) compound may be more favorable than n-type doping above 700 K. Ultimately, we found that LaFe_4Sb_(12) is more suitable for thermoelectric applications than CeFe_4Sb_(12).