Electronic Band Structures of Ce₃Pt₃Sb₄ and Ce₃Pt₃Bi₄

Abstract

One-electron energy band structures for Ce₃Pt₃X₄ (X=Sb and Bi), which belong to the valence fluctuation regime with an energy gap, are calculated by a self-consistent LAPW method with the local density approximation. The valence bands consist of the X p and the Pt 5d states and the conduction bands are derived from the Ce 5d states. With depressing the valence bands, the empty Ce 4f bands are located between these bands and thus a narrow band gap appears at the Fermi level. This result explains reasonably the semiconductor-like property of these compounds.