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Interplay of spin-orbit and entropic effects in cerium

Nicola Lanatà, Yong-Xin Yao, Cai-Zhuang Wang, Kai-Ming Ho, and Gabriel Kotliar
Phys. Rev. B 90, 161104(R) – Published 21 October 2014
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Abstract

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.

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  • Received 12 August 2014
  • Revised 2 October 2014

DOI:https://doi.org/10.1103/PhysRevB.90.161104

©2014 American Physical Society

Authors & Affiliations

Nicola Lanatà1,*, Yong-Xin Yao2,†, Cai-Zhuang Wang2, Kai-Ming Ho2, and Gabriel Kotliar1

  • 1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08856-8019, USA
  • 2Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA

  • *Corresponding author: lanata@physics.rutgers.edu
  • Corresponding author: ykent@iastate.edu

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Issue

Vol. 90, Iss. 16 — 15 October 2014

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