Thermoelectric performance of the filled-skutterudite LaFe4Sb12 and CeFe4Sb12

We present the calculations of the electronic structure and transport properties on the filled-skutterudites LaFe4Sb12 and CeFe4Sb12 using the full-potential linearized augmented plane-wave method and the semi-classical Boltzmann theory. Our calculation indicates that LaFe4Sb12 and CeFe4Sb12 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 CeFe4Sb12 compound may be more favorable than p-type doping below 900 K and p-type doping in the CeFe4Sb12 compound may be more favorable than n-type doping above 900 K. It is also seen that n-type doping in the LaFe4Sb12 compound may be more favorable than p-type doping below 700 K and p-type doping in the LaFe4Sb12 compound may be more favorable than n-type doping above 700 K. Ultimately, we found that LaFe4Sb12 is more suitable for thermoelectric applications than CeFe4Sb12.