Ground state properties of filled skutterudite EuRu4P12: A first principles study

• Volume optimization was done to find the theoretical lattice parameters.
• LSDA was performed to calculate electronic and magnetic properties of EuR4P12.
• The result shows the semi metallic, suitable candidate for thermoelectric application and ferromagnetic behavior.

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.