Ground state properties of filled skutterudite EuRu4P 12: A first principles study

The electronic band structures and magnetic moments of filled skutterudite EuRu4P12 has been studied by using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Local spin density approximation (LSDA) is used for the exchange-correlation potential. The spin-orbit interaction has significant influence on the band structures causing the splitting of f-band showing the ferromagnetic nature of this type of compound with effective magnetic moment of 5.98 μB. Optical constants including dielectric function, optical reflectivity, refractive index, electron energy loss and optical conductivity are calculated for photon energy radiation. The study of electronic band structures near the Fermi energy level shows the compound to be suitable for effective thermoelectric application. © 2013 Elsevier B.V. All rights reserved.