Site selective 5f electronic correlations in β-uranium
Abstract
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.
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