Electronic correlations of element cerium under high pressure

TL;DR

This study investigates the electronic structures of cerium under high pressure using advanced computational methods, revealing itinerant 4f electrons, significant hybridizations, and prominent atomic state fluctuations across different phases.

Contribution

It combines density functional theory with dynamical mean-field theory to comprehensively analyze cerium's high-pressure phases, providing new insights into its electronic behavior.

Findings

4f electrons tend to be itinerant

Remarkable hybridizations between 4f and conduction electrons

Prominent fluctuations among 4f atomic eigenstates, especially in epsilon phase

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.