Site selective 5f electronic correlations in β-uranium

Abstract

We investigate the electronic structure of β-uranium, which has five nonequivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-U correction with U from linear response calculation. It is found that the 5f electronic correlations in β-uranium are moderate. More interestingly, their strengths are site selective, depending on the local atomic environment of the present uranium atom. As a consequence, the occupation matrices and partial 5f density of states of β-uranium manifest site dependence. In addition, the complicate experimental structure of β-uranium could be well reproduced within this theoretical framework.