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arXiv · 0708.1181

One-Electron Physics of the Actinides

A. Toropova·C. A. Marianetti·K. Haule·G. Kotliar
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Abstract

We present a detailed analysis of the one-electron physics of the actinides. Various LMTO basis sets are analyzed in order to determine a robust bare Hamiltonian for the actinides. The hybridization between f- an spd- states is compared with the f-f hopping in order to understand the Anderson-like and Hubbard-like contributions to itineracy in the actinides. We show that both contributions decrease strongly as one move from the light actinides to the heavy actinides, while the Anderson-like contribution dominates in all cases. A real-space analysis of the band structure shows that nearest-neighbor hopping dominates the physics in these materials. Finally, we discuss the implications of our results to the delocalization transition as function of atomic number across the actinide series.

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A. Toropova, C. A. Marianetti, K. Haule, G. Kotliar. 2007-08-08. One-Electron Physics of the Actinides. https://doi.org/10.1103/physrevb.76.155126

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