论文部分内容阅读
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.