Multiplet effects in the electronic structure of $\delta$-Pu, Am and their compounds

TL;DR

This paper introduces an efficient method combining LDA+U and Hubbard-I approximations to accurately model multiplet effects in the electronic structures of $ ext{δ}$-Pu, Am, and related compounds, aligning well with experimental spectra.

Contribution

The authors develop a straightforward approach to incorporate multiplet effects into DMFT calculations on top of LDA+U, improving spectral predictions for actinide materials.

Findings

Good agreement with experimental photoelectron spectra

Effective inclusion of multiplet transitions in electronic structure calculations

Enhanced modeling of actinide compounds' electronic properties

Abstract

We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet transitions using the Hubbard-I approximation, which yields a very good agreement with experimental photoelectron spectra of $\delta$-Pu, Am, and their selected compounds.