Llunell Marí, MiquelAlemany i Cahner, PereÁlvarez, Santiago (Álvarez Reverter)Zhukov, Vladlen P.Vernes, Andreas2010-01-222010-01-2219960163-1829https://hdl.handle.net/2445/10836The electronic structures of the skutterudite-type phosphides CoP3 and NiP3 have been investigated by means of first-principles linear muffin-tin orbital–atomic sphere approximation band-structure calculations. The presence of P4 rings in the skutterudite structure is of great importance in determining the nature of the electronic bands around the Fermi level, composed mainly of p-type molecular orbitals of these units. The metallic character found for NiP3 should be ascribed to the phosphorus framework rather than to the metal atoms.5 p.application/pdfeng(c) The American Physical Society, 1996MaterialsEstructura electrònicaElectronic structureMaterialsinfo:eu-repo/semantics/article106443info:eu-repo/semantics/openAccess