Site selective 5$f$ electronic correlations in $\beta$-uranium

TL;DR

This study investigates the site-dependent 5f electronic correlations in $eta$-uranium using DFT+U, revealing moderate and site-selective correlations influenced by local atomic environments.

Contribution

It demonstrates that 5f electronic correlations in $eta$-uranium are moderate and vary by atomic site, depending on local bond lengths, which was not previously characterized.

Findings

5f correlations are moderate in $eta$-uranium.

Correlations vary significantly between different atomic sites.

Site dependence correlates with local bond lengths.

Abstract

We studied the electronic structure of $\beta$-uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction. We found that the 5$f$ electronic correlations in $\beta$-uranium are moderate. More interesting, their strengths are site selective, depending on the averaged bond length between the present uranium atom and its neighbors. As a consequence, the 5$f$ density of states, occupation matrices, and charge distributions of $\beta$-uranium manifest strongly site dependence.