Ground State Theory of delta-Pu

TL;DR

This paper develops a ground state theory for delta-phase plutonium, emphasizing the importance of intra-atomic Coulomb correlations and predicting atomic-like configurations consistent with experimental data.

Contribution

It introduces a realistic treatment of Coulomb correlations to accurately compute ground state properties of delta-Pu, resolving long-standing issues.

Findings

Equilibrium volume matches experimental data when Hubbard U is around 4 eV.

Predicts a 5f5 atomic-like configuration with specific quantum numbers.

Shows near-complete compensation between spin and orbital magnetic moments.

Abstract

Correlation effects are important for making predictions in the delta phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The equilibrium volume is obtained in good agreement with experiment when taking into account Hubbard U of the order 4 eV. For this U, the calculation predicts a 5f5 atomic-like configuration with L=5, S=5/2, and J=5/2 and shows a nearly complete compensation between spin and orbital magnetic moments.