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

Abstract

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.