Eur. Phys. J. B 79, 275-281 (2011)
https://doi.org/10.1140/epjb/e2010-10612-0

Thermoelectric performance of the filled-skutterudite LaFe₄Sb₁₂ and CeFe₄Sb₁₂

¹ Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou, 450008, P.R. China
² Department of electronic science, Huizhou University, Guangdong, 516001, P.R. China
³ College of Physics and Information Engineering, Henan Normal University, Xinxiang, 453007, P.R. China
⁴ Department of Physics, Huazhong University of Science and Technology, Wuhan, 430074, P.R. China

Corresponding author: ^a hnsqxubin@163.com

Received: 7 August 2010
Revised: 17 October 2010
Published online: 19 January 2011

Abstract

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.