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).
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机译：Structural basis for unusually long wavelength charge transfer transitions in complexes MCI(ECH2CH2NMe2)(PR3) (E = Te, Se; M = Pt, Pd): Experimental results and TD-DFT calculations
机译：A systematic study of basis set effects inabinitioSCF calculations: Wellhyphen;tempered Gaussianhyphen;type function basis set calculations on transition metal halides
