Electronic structure and ionicity of actinide dioxides

P. Kelly , M. Brooks , R. Allen

We report semi-relativistic LMTO band structure calculations for the actinide dioxides from ThO2 to CmO2 for several values of the ionicity of the compound. It is found that for all values of ionicity the 5f levels move monotonically downwards in energy with increasing atomic number and that for an ionicity 2 + of the cation and using the local density approximation for exchange and correlation the 5f levels overlap the valence band at Z = 94 (PuO2) in good agreement with photoemission experiments.

Domaines: Articles anciens

P. Kelly, M. Brooks, R. Allen. Electronic structure and ionicity of actinide dioxides. Journal de Physique Colloques, 1979, 40 (C4), pp.C4-184-C4-186. ⟨10.1051/jphyscol:1979458⟩. ⟨jpa-00218854⟩