Ground state properties of actinide dioxides: A self-consistent Hubbard U approach with spin orbit coupling

Abstract

Using Perdew–Burke–Ernzerhof [Formula: see text] formalism, we present a systematic study of the magnetic phase stability, mechanical properties, electronic density of states and band gaps of actinide dioxides ([Formula: see text]). Relativistic effects are also considered via the spin orbit coupling. The [Formula: see text] electrons behavior has been investigated as a function of the Coulomb repulsion [Formula: see text]. Lattice parameters, elastic constants and band gaps of [Formula: see text] are consistently in good agreement with the available experimental data. From [Formula: see text] calculations, all [Formula: see text] are found to be semiconductors or insulators. Our results show that the strong correlation treatment by the Coulomb potential and the spin orbit interactions are necessary to predict the accurate electronic structure of this series of materials.