Relativistic band-structure calculations for electronic properties of actinide dioxides

Abstract Energy band structures of actinide dioxides AnO 2 ( An = Th , U, Np, and Pu) are investigated by a relativistic linear augmented-plane-wave method with the exchange–correlation potential in a local density approximation (LDA). It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between actinide 5f and oxygen 2p electrons. By focusing on the crystalline electric field states, we point out the problem in the application of the LDA to AnO 2 .