Metal-Insulator Transition of Plutonium Hydrides: DFT+U Calculations in the FPLAPW Basis

  • Received Date: July 10, 2011
  • Revised Date: December 31, 1899
  • Published Date: December 31, 2011
  • We report on the first-principles calculations of the electronic structure of face-centered cubic PuH2 and hexagonal PuH3 combining the full potential linearized augmented plane−wave basis with the density functional theory plus a Hubbard parameter U for considering the strong Coulomb correlation between localized Pu 5f electrons. Most importantly, the findings provide evidence for the first time that a spectacular metal−insulator transition occurs on the phase transformation from PuH2 to PuH3.
  • Article Text

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