Electronic structure of Ce-filled skutterudites

Abstract

The electronic structure of ${\mathrm{CeFe}}_4$ ${\mathrm{P}}_{12}$ and ${\mathrm{CeFe}}_4$ ${\mathrm{Sb}}_{12}$ have been studied with density-functional calculations. Both are small band-gap semiconductors within the local-density approximation. The Ce is near trivalent in both compounds, and the Ce 4f states hybridize strongly with both Fe 3d and pnictogen p states in the vicinity of the Fermi energy. The band gaps are the result of this hybridization. © 1996 The American Physical Society.