Orbital-Selective Mott Transition and Evolution of the Zhang-Rice State in Cubic Phase UO$_{2}$ Under Pressure

Li Huang; Yilin Wang; Philipp Werner

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arXiv · 1506.06548

Orbital-Selective Mott Transition and Evolution of the Zhang-Rice State in Cubic Phase UO$_{2}$ Under Pressure

Li Huang·Yilin Wang·Philipp Werner

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Abstract

We study the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The \emph{ab initio} calculations predict an orbital-selective Mott insulator-metal transition at a moderate pressure of $\approx 45$ GPa. At this pressure the $j=5/2$ states become metallic, while the $j=7/2$ states remain insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5$f$ occupation and total angular momentum with pressure. Simultaneously, the generalized Zhang-Rice state, which is of predominantly $j=5/2$ character, quickly disappears after the transition into the metallic phase.

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Li Huang, Yilin Wang, Philipp Werner. 2015-06-22. Orbital-Selective Mott Transition and Evolution of the Zhang-Rice State in Cubic Phase UO$_{2}$ Under Pressure. https://arxiv.org/abs/1506.06548

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