A First Principles Calculation of Ferromagnetic EuFe4Sb12

The filled skutterudite compounds have attracted much attention of their wide variety of strongly correlated electron behaviour. Density functional theory (DFT) based calculations of electronic and magnetic properties of the filled skutterudites EuFe4Sb12 have been performed using full-potential linearized augmented plane wave (FP-LAPW) method within the framework of the local spin density approximation (LSDA) approach. FeSb-based filled skutterudite compound exhibits variety of interesting features, since there coexist localized 4f-electrons and 3d-electrons with high density of states near Fermi level originating from Eu and Fe. The calculation performed near the Fermi level for density of states shows the compound to be suitable for effective thermoelectric application. The exchange-splitting of Eu-4f states were analysed to explain the ferromagnetic behaviour of EuFe4Sb12 with magnetic moment of 5.35 μB.