γ–α phase transition of elemental cerium metal

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 -electro...

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Published inJournal of physics. Condensed matter Vol. 34; no. 29; pp. 295402 - 295407
Main Authors Eryigit, Serpil, Parlak, Cihan, Eryigit, Resul
Format Journal Article
LanguageEnglish
Published England IOP Publishing 17.05.2022
Subjects
cerium
elastic properties
phase transition
cerium
γ–α phase transition
elastic properties
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Summary: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.
Bibliography:JPCM-120312.R1
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ISSN:0953-8984
1361-648X
1361-648X
DOI:10.1088/1361-648X/ac6c6b