Electronic and Magnetic Properties in the Novel Skutterudite ThPt4Ge12

Theoretical calculations on ThPt₄Ge₁₂ filled skutterudite were performed. The calculated energy bands yielded indication of metallic behavior, while the projected density of states provided indication of a hybridization formed by Th f-, Pt d- and Ge p-states. The absence of a detected minigap provides support that this material is not a good thermoelectric material. Furthermore, Crystal Orbital Overlap Population yielded indication of the absence of a ferromagnetic instability.