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

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.