Títol:
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Electronic structure and bonding in skutterudite-type phosphides
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Autor/a:
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Llunell Marí, Miquel; Alemany i Cahner, Pere; Álvarez, Santiago (Álvarez Reverter); Zhukov, Vladlen P.; Vernes, Andreas
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Altres autors:
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Universitat de Barcelona |
Abstract:
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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. |
Matèries:
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-Materials -Estructura electrònica -Electronic structure -Materials |
Drets:
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(c) The American Physical Society, 1996
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Tipus de document:
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Article Article - Versió publicada |
Publicat per:
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The American Physical Society
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Compartir:
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