Please use this identifier to cite or link to this item:
Title: Electronic structure and bonding in skutterudite-type phosphides
Author: Llunell Marí, Miquel
Alemany i Cahner, Pere
Álvarez, Santiago (Álvarez Reverter)
Zhukov, Vladlen P.
Vernes, Andreas
Keywords: Materials
Estructura electrònica
Electronic structure
Issue Date: 1996
Publisher: The American Physical Society
Abstract: The 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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 1996, vol. 53, núm. 16, p. 10605-10609.
Related resource:
ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Química Inorgànica i Orgànica)

Files in This Item:
File Description SizeFormat 
106443.pdf117.64 kBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.