Coulomb-U and magnetic moment collapse in $\delta$-Pu

TL;DR

This paper applies an advanced computational method to delta-plutonium, successfully predicting its non-magnetic state, matching experimental data, and explaining photoelectron spectra features, thus enhancing understanding of electron correlations in actinides.

Contribution

The study introduces the around-the-mean-field LDA+U approach to accurately model electron correlations and magnetic properties in delta-plutonium.

Findings

Predicts non-magnetic ground state of delta-Pu

Accurately reproduces experimental volume and bulk modulus

Explains key features of photoelectron spectra

Abstract

The around-the-mean-field version of the LDA+U method is applied to investigate electron correlation effects in $\delta$-Pu. It yields a non-magnetic ground state of $\delta-$Pu, and provides a good agreement with experimental equilibrium volume, bulk modulus and explains important features of the photoelectron spectra.