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Exploring metastable states in UO2using hybrid functionals and dynamical mean field theory.

Laura E Ratcliff1, Luigi Genovese2, Hyowon Park3,4

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Journal of Physics. Condensed Matter : an Institute of Physics Journal
|November 24, 2021
PubMed
Summary

Density functional theory (DFT) reveals complex electronic states in uranium dioxide (UO2). New metastable states were discovered, some with lower energies than previously known ground states.

Keywords:
density functional theoryf electronshybrid functionalsmetastable statesuranium dioxide

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Area of Science:

  • Solid State Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Uranium dioxide (UO2) is a key material with complex electronic properties.
  • Understanding the f-atomic orbital occupancy is crucial for UO2.
  • Previous studies using DFT+U have provided insights but may not capture the full complexity.

Purpose of the Study:

  • To explore the f-atomic orbital occupancy space of UO2 using advanced computational methods.
  • To identify and characterize previously unknown electronic states of UO2.
  • To compare results with existing DFT+U calculations and dynamical mean field theory.

Main Methods:

  • First-principles calculations based on density functional theory (DFT).
  • Utilized the PBE0 hybrid functional with an occupancy biasing scheme.
  • Employed a wavelet-based algorithm adapted for large supercells.
  • Performed dynamical mean field theory (DMFT) for comparative analysis.

Main Results:

  • The energy landscape of correlated f-electron oxides like UO2 is significantly more complex than previously understood.
  • Evidence for multiple, previously unexplored metastable electronic states of UO2 was found.
  • Some identified metastable states possess lower energies than previously reported ground states.

Conclusions:

  • The study highlights the rich and complex electronic structure of UO2.
  • Advanced DFT methods reveal a broader range of possible electronic configurations, including stable and metastable states.
  • This work necessitates a re-evaluation of UO2's electronic properties and potential applications.