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Density functional theory (DFT) based calculations of electronic and magnetic properties of filled skutterudites EuFe4As12 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 EuFe4As12 with magnetic moment value 5.18 μB.

The electronic and magnetic properties of EuAlO3 is calculated by first-principles full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Density of states (DOS), magnetic moments and band structures of the systems are presented. For the exchange and correlation energy, local spin density approximation (LSDA+U) with the inclusion of Hubbard potential U is used. Our calculation showed an indirect band gap of the order of 4 eV for EuAlO3 in the spin down channel of the DOS and band structures supporting HMF nature of the system. The effective magnetic moment of 6.00 µB also supported the above conclusion with an integral value. The DOS of Eu were found responsible for the HMF nature of the system.