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The electronic ground states of the actinide dioxides AnO2 (with An=U, Np,Pu, Am, and Cm) are investigated employing first-principles calculations withinthe framework of the local density approximation +U (LDA+U) approach,implemented in a full-potential linearized augmented plane-wave scheme. Asystematic analysis of the An-5f states is performed which provides intuitiveconnections between the electronic structures and the local crystalline fieldsof the f states in the AnO2 series. Particularly the mechanisms leading to theexperimentally observed insulating ground states are investigated. These arefound to be caused by the strong spin-orbit and Coulomb interactions of the 5forbitals; however, as a result of the different configurations, this mechanismworks in distinctly different ways for each of the AnO2 compounds. In agreementwith experimental observations, the nonmagnetic states of plutonium and curiumdioxide are computed to be insulating, whereas those of uranium, neptunium, andamericium dioxides require additional symmetry breaking to reproduce theinsulator ground states, a condition which is met with magnetic phasetransitions. We show that the occupancy of the An-f orbitals is closelyconnected to each of the appearing insulating mechanisms. We furthermoreinvestigate the detailed constitution of the noncollinear multipolar momentsfor transverse 3q magnetic ordered states in UO2 and longitudinal 3q high-rankmultipolar ordered states in NpO2 and AmO2.

Microscopic theory of the insulating electronic ground states of actinide dioxides AnO2 (An=U, Np, Pu, Am, and Cm)