The $\gamma$-$\alpha$ iso-structural Transition in Cerium, a Critical Element

TL;DR

This paper uses first-principles calculations to explain the pressure-induced $eta$-$eta$ transition in Cerium, highlighting the roles of electron-electron interactions and spin-orbit coupling, and explores the existence of a second critical point.

Contribution

It provides a theoretical demonstration that the $eta$-$eta$ transition is driven by electron-electron Coulomb interaction and spin-orbit coupling, addressing unresolved questions about the transition mechanism.

Findings

Transition driven by electron-electron Coulomb interaction and spin-orbit coupling.

First-principles calculations clarify the transition mechanism.

Investigation into the existence of a second low-temperature critical point.

Abstract

Below the critical temperature $T_c\simeq 600 K$, an iso-structural transition, named $\gamma$-$\alpha$ transition,can be induced in Cerium by applying pressure. This transition is first-order, and is accompanied by a sizable volume collapse. A conclusive theoretical explanation of this intriguing phenomenon has still not been achieved, and the physical pictures proposed so far are still under debate. In this work, we illustrate zero-temperature first-principle calculations which clearly demonstrate that the $\gamma$-$\alpha$ transition is induced by the interplay between the electron-electron Coulomb interaction and the spin-orbit coupling. We address the still unresolved problem on the existence of a second low-$T$ critical point, i.e., whether the energetic effects alone are sufficient or not to induce the $\gamma$-$\alpha$ transition at zero temperature.