One-Electron Physics of the Actinides

TL;DR

This paper analyzes the one-electron properties of actinides, focusing on hybridization, hopping, and delocalization, revealing dominant Anderson-like contributions and nearest-neighbor hopping effects across the series.

Contribution

It provides a comprehensive comparison of hybridization and hopping contributions in actinides, establishing the dominance of Anderson-like effects and nearest-neighbor interactions.

Findings

Anderson-like contribution dominates in all actinides.

Nearest-neighbor hopping is the primary band structure feature.

Hybridization and f-f hopping decrease with increasing atomic number.

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.