Intermediate-pressure phases of cerium studied by an LDA + Gutzwiller method

TL;DR

This study uses an advanced LDA+Gutzwiller method to identify the stable phase of cerium under intermediate pressures, revealing the $ ext{α}''$ phase as thermodynamically stable, aligning well with experimental findings.

Contribution

The paper introduces a novel application of the LDA+Gutzwiller method to accurately determine cerium's stable phases under pressure, accounting for strong electron correlations.

Findings

The $ ext{α}''$ phase is thermodynamically stable in the 5.0--13.0 GPa range.

Other phases like $ ext{α}'$, $ ext{α}$, and bct are metastable or unstable.

Results agree with recent experimental data.

Abstract

The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation effect among the 4\textit{f} electrons in cerium metal properly. Our numerical results show that the $\alpha"$ phase, which has the distorted body-centered-tetragonal structure, is the thermodynamic stable phase in the intermediate pressure regime and all the other phases including the $\alpha'$ phase ($\alpha$-U structure), $\alpha$ phase (fcc structure), and bct phases are either metastable or unstable. Our results are quite consistent with the most recent experimental data.