Self-interaction Corrected Calculations of Correlated f-electron Systems

TL;DR

This paper employs a self-interaction correction method within density functional theory to analyze the electronic structures of actinide systems, accounting for both localized and delocalized 5f electrons, and determining their ground states.

Contribution

It introduces a self-interaction corrected approach to accurately model actinide systems with mixed localized and delocalized electrons, improving upon standard density functional methods.

Findings

Identified the most stable electronic configurations for various actinide compounds.

Demonstrated the importance of considering both localized and delocalized 5f states.

Provided insights into the electronic structure of elemental Pu and related compounds.

Abstract

The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and delocalized states, and by varying their relative proportions the energetically most favourable (groundstate) configuration can be established. Specifically, we discuss elemental Pu in its $\delta$-phase, PuO$_2$ and the effects of addition of oxygen, the series of actinide monopnictides and monochalcogenides, and the UX$_3$, X= Rh, Pd, Pt, Au, intermetallic series.