Study of 5f electron based filled skutterudite compound EuFe4Sb12, a thermoelectric (TE) material: FP-LAPW method

We have studied the elastic, electronic and magnetic properties along with the thermoelectric properties of an undoped filled skutterudite EuFe4Sb12 using full-potential linearized augmented plane wave (FP-LAPW) method. The LSDA, LSDA + U and a new exchange-correlation functional called modified Becke Johnson (mBJ) potential based on density functional theory (DFT) were used for studying material properties. The Eu-f and Fe-d are strongly correlated elements thus the inclusion of Coulomb repulsion (U) expected to give an exact ground state properties. The exchange-splitting of Eu-4f states were analyzed to explain the ferromagnetic behavior of EuFe4Sb12 (half-metallic behavior). The numerical values of isotropic elastic parameters and related properties are estimated in the framework of the Voigt-Reuss-Hill approximation. The calculation of thermal transport properties at various temperature shows the high value of Seebeck coefficient and figure of merit (ZT) = 0.25 at room temperature in consistent to the experimental results.