Electronic, magnetic and structural properties of the filled skutterudite EuFe4P12: LSDA and LSDA+U calculation

Abstract

The electronic density of states (DOS) and magnetic moments of the filled skutterudite EuFe4P12 have been studied by the first principles full-potential linearized augmented plane wave (FP-LAPW) method within the framework of both the local spin-density approximation (LSDA) and LSDA+U approach based on the density functional theory (DFT). The optimized lattice parameter is in reasonable agreement with the experimental value. The calculation of the density of states near the Fermi level shows the compound to be suitable for effective thermoelectric application. The exchange-splitting of Eu-4f state electrons has been analysed to explain the ferromagnetic nature of this system. The magnetic moments of EuFe4P12 are found to be 5.62μB and 8.18μB by using LSDA and LSDA+U method, respectively.