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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2009

Electronic structure of Ni and Mo silicides investigated by x-ray emission spectroscopy and density functional theory

Résumé

We report a combined study of the electronic structure of NiSi2, Ni2Si, MoSi2, and Mo5Si3 using x-ray emission spectroscopy and density functional theory. The local and partial metal d and Si p and sd densities of states (DOSs) are obtained for the four compounds both experimentally and theoretically. This allows refined insight into the Si-metal bonding interaction, shown to be determined by a competition between the effects of the lattice structure and of the spatial extent of the metal d wave function. The latter effect is found to prevail for all four compounds, based on the prominent Si-Mo pd hybridization found in the DOS of MoSi2 and Mo5Si3 and the dominant Ni-Ni dd interaction observed in the electronic structure of NiSi2 and Ni2Si.
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hal-00844567 , version 1 (15-07-2013)

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I. Jarrige, N. Capron, Philippe Jonnard. Electronic structure of Ni and Mo silicides investigated by x-ray emission spectroscopy and density functional theory. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2009, 79, pp.035117. ⟨10.1103/PhysRevB.79.035117⟩. ⟨hal-00844567⟩
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