The electronic and structural properties of δ-Pu and PuO from the LSDA (GGA)+U method

The electronic and structural properties of δ-Pu and PuO have been investigated by means of the density functional theory using the full-potential linearized augmented plane wave (FLAPW) method and the local spin density approximation (or the generalized gradient approximation) with on-site Coulomb repulsion U (LSDA/GGA+U) method. The results of our calculations show that by calculating an appropriate U, it is promising to correctly and consistently describe structural and electronic properties of δ-Pu and PuO. The results for δ-Pu indicate that calculated lattice parameters and elastic constants are in good agreement with the corresponding experimental data. From the present calculation we also predict the lattice parameters and elastic constants for PuO, which were not observed in previous experiments. In particular, we demonstrate that the localization effect of the 5f electrons is stronger than itinerancy to elemental plutonium, and predict the existence of a quasiparticle-like peak near the Fermi level and give an appropriate viewpoint on the physics of plutonium.