A First Principles Investigation Of Ferromagnetic EuFe_4As_(12)

摘要

Density functional theory (DFT) based calculations of electronic and magnetic properties of filled skutterudites EuFe_4As_(12) have been performed using FP-LAPW method within the framework of the LSDA approach. The rare-earth filled skutterudites have attracted much attention because of the presence of the highly localized f-electrons and d-electrons of rare-earth and transition metal respectively, with high density of states near Fermi level. The calculation performed near the Fermi level of density of states shows the compound to be suitable for thermoelectric application. The exchange-splitting of Eu-4f states were analysed to explain the ferromagnetic behaviour of EuFe_4As_(12) with magnetic moment value 5.18 μ_B.