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Article

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Published version

Publication date

1996

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/10836

Electronic structure and bonding in skutterudite-type phosphides

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http://dx.doi.org/10.1103/PhysRevB.53.10605

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.

Subject

Materials, Estructura electrònica

Subject (English)

Electronic structure, Materials

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Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Química Inorgànica i Orgànica)

Citation

LLUNELL MARÍ, Miquel, et al. Electronic structure and bonding in skutterudite-type phosphides. Physical Review B. 1996. Vol. 53, num. 16, pags. 10605-10609. ISSN 0163-1829. [consulted: 11 of June of 2026]. Available at: https://hdl.handle.net/2445/10836

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