Γ–α phase transition of elemental cerium metal. (20th July 2022)

• Record Type: Journal Article
• Authors: Eryigit, Serpil; Parlak, Cihan; Eryigit, Resul
• Is Part Of: Journal of physics. Volume 34:Number 29(2022)
• Publication Date: 2022-07-20
• Subjects: cerium -- γ–α phase transition -- elastic properties; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac6c6b
• Languages: English
• ISSNs: 0953-8984

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 4 f occupation and the small change in Hubbard U near a critical value.