We studied the electronic structure of β-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 5f electronic correlations in β-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 5f density of states, occupation matrices, and charge distributions of β-uranium manifest strongly site dependence.
@article{arxiv.2104.12440,
title = {Site selective 5$f$ electronic correlations in $\beta$-uranium},
author = {Ruizhi Qiu and Liuhua Xie and Li Huang},
journal= {arXiv preprint arXiv:2104.12440},
year = {2021}
}