Anderson impurity mechanism for a multi-level model in δ-Pu

Journal Article · 25 September 2024 · Electronic Structure

DOI: https://doi.org/10.1088/2516-1075/ad7b91 · OSTI ID:2448023

Muñoz, Alexander R. ; Jones, Travis E.

Abstract Electronic correlations and spin–orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In δ -Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which has made the use of mixed-level models successful in describing its mechanical properties. The mechanism for the emergence of a mixed-level model has not yet been understood. We use a series of density functional theory approximations to understand the interactions that create a mixed-level description of δ -Pu which leads to accurate physical properties. With the intersite interactions present in the hybrid functional, we show that a single 5f electron engages in orbital-selective bonding that can be understood with an Anderson impurity picture. The Anderson model gives us a mechanism to understand how the bonding in δ -Pu evolves as a function of the interactions in the material such that we obtain both the accuracy and physics of the multi-level models from ab initio theory.

• Sponsoring Organization: USDOE
• OSTI ID: 2448023
• Journal Information: Electronic Structure, Journal Name: Electronic Structure Journal Issue: 3 Vol. 6; ISSN 2516-1075
• Publisher: IOP PublishingCopyright Statement
• Country of Publication: United Kingdom
• Language: English