Electronic correlations of element cerium under high pressure

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.