We report on the first-principles calculations of the electronic structure of face-centered cubic PuH_(2) and hexagonal PuH_(3 )combining the full potential linearized augmented plane-wave basis with the density funct...We report on the first-principles calculations of the electronic structure of face-centered cubic PuH_(2) and hexagonal PuH_(3 )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 PuH_(2) to PuH_(3).展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 20971114the Science and Technology Foundation of China Academy of Engineering Physics under Grant No 2008A0301013the National Defense Pre-research Foundation of China under Grant No B1520110010.
文摘We report on the first-principles calculations of the electronic structure of face-centered cubic PuH_(2) and hexagonal PuH_(3 )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 PuH_(2) to PuH_(3).
