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Related Experiment Videos

Electronic correlations in cerium's high-pressure phases.

Haiyan Lu1, Li Huang1

  • 1Science and Technology on Surface Physics and Chemistry Laboratory, PO Box 9-35, Jiangyou 621908, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|August 24, 2018
PubMed
Summary

High pressure cerium phases show 4f electrons are itinerant, not localized. Density functional theory and dynamical mean-field theory reveal strong hybridization and Fermi-liquid behavior, suggesting mobile 4f electrons in cerium

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Quantum Mechanics

Background:

  • Cerium exhibits distinct high-pressure phases: α, γ, and ε.
  • The role of 4f electronic correlations in these phases remains uncertain.

Purpose of the Study:

  • Investigate the electronic structure of cerium's high-pressure phases.
  • Determine the influence of 4f electronic correlations.

Main Methods:

  • Combined density functional theory (DFT) and single-site dynamical mean-field theory (DMFT).
  • Calculated momentum-resolved spectral functions, density of states, self-energy functions, and 4f electronic configurations.

Main Results:

  • Correlated 4f bands strongly hybridize with spd bands near the Fermi level.

Related Experiment Videos

  • Matsubara self-energy functions display Fermi-liquid characteristics at low frequencies.
  • Prominent fluctuations in 4f atomic eigenstates, especially in the ε phase, slightly modify 4f occupancy.

    • Conclusions:

    • 4f electrons in high-pressure cerium phases tend towards itinerant behavior.
    • DFT+DMFT provides insights into the electronic correlations and phase behavior of cerium.