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Title: Interplay of spin-orbit and entropic effects in cerium

We perform first-principles calculations of elemental cerium and compute its pressure-temperature phase diagram, finding good quantitative agreement with the experiments. Our calculations indicate that, while a signature of the volume-collapse transition appears in the free energy already at low temperatures, at higher temperatures this signature is enhanced because of the entropic effects, and originates an actual thermodynamical instability. Furthermore, we find that the catalyst determining this feature is—in all temperature regimes—a pressure-induced effective reduction of the f-level degeneracy due to the spin-orbit coupling. Our analysis suggests also that the lattice vibrations might be crucial in order to capture the behavior of the pressure-temperature transition line at large temperatures.
 [1] ;  [2] ;  [2] ;  [2] ;  [1]
  1. Rutgers University
  2. Ames Laboratory
Publication Date:
OSTI Identifier:
Report Number(s):
IS-J 8529
Journal ID: ISSN 1098-0121; PRBMDO; ArticleNumber: 161104
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 90; Journal Issue: 16
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States