Substoichiometric monocarbide PuC1–x is investigated using first-principles calculation combined with special quasirandom structure. The substoichiometry of PuC1–x is attributed to the strengthened Pu–C bonds opposite to the carbon vacancies.

The hybridization between the localized 4f level (f) with conduction (c) electrons in γ-Ce upon cooling has been previously revealed in single crystalline thin films experimentally and theoretically, whereas its influence on the γ→α phase transition was not explicitly verified, due to the fact that the phase transition happened in the bulk-layer, leaving the surface in the γ phase. Here in our work, we circumvent this issue by investigating the effect of alloying addition of La on Ce, by means of crystal structure, electronic transport and angle resolved photoemission spectroscopy measurements, together with a phenomenological periodic Anderson model and a modified Anderson impurity model. Our current researches indicate that the weakening of f-c hybridization is the major factor in the suppression of γ→α phase transition by La doping. The consistency of our results with the effects of other rare earth and actinide alloying additions on the γ→α phase transition of Ce is also discussed. Our work demonstrates the importance of the interaction between f and c electrons in understanding the unconventional phase transition in Ce, which is intuitive for further researches on other rare earth and actinide metals and alloys with similar phase transition behaviors.

Plutonium mononitride is investigated using first-principles calculation combined with special quasirandom structure. The weak bonds probably are the main reason for the absence of sub-stoichiometry for plutonium mononitride.