γ–α phase transition of elemental cerium metal

Abstract

Abstract The isostructural γ–α phase transition in elemental cerium has been the subject of many experimental and theoretical studies over almost the past century without a universally agreed upon mechanism. Here, we report the results of an extensive study of electronic and magnetic structures, f-electron number, entanglement entropy, and elastic properties of cerium in the GGA + U framework. We have found that almost all changes in the studied quantities mimic their behavior in the phase transition and could be related to the symmetry of the 4f occupation and the small change in Hubbard U near a critical value.