Electronic structure and bonding in skutterudite-type phosphides

Abstract

The electronic structures of the skutterudite-type phosphides (Formula presented) and (Formula presented) have been investigated by means of first-principles linear muffin-tin orbital-atomic sphere approximation band-structure calculations. The presence of (Formula presented) rings in the skutterudite structure is of great importance in determining the nature of the electronic bands around the Fermi level, composed mainly of π-type molecular orbitals of these units. The metallic character found for (Formula presented) should be ascribed to the phosphorus framework rather than to the metal atoms. © 1996 The American Physical Society.