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arXiv · 1701.00604

Electronic correlations of element cerium under high pressure

Haiyan Lu·Li Huang
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Abstract

The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using the combination of traditional density functional theory and single-site dynamical mean-field theory. The momentum-resolved band structures, total and partial density of states, 4$f$ electronic configurations of these phases were exhaustively studied. We found that the 4$f$ electrons tend to be itinerant, and the hybridizations between the 4$f$ and $spd$ conduction electrons are remarkable. In addition, the fluctuations among the 4$f$ atomic eigenstates are prominent, especially for the $\epsilon$ phase, which leads to a slight modification of its 4$f$ occupancy.

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Haiyan Lu, Li Huang. 2017-01-03. Electronic correlations of element cerium under high pressure. https://doi.org/10.1088/1361-648x/aadc7c

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