Density Functional Theory Study of the Entangled Crystal, Magnetic, and Electronic Structures of PuGa3

摘要

Systematically studying the crystal, magnetic, and electronic structures ofPuGa3 with density functional theory (DFT) reveals the entanglement of thethree types of structure. Magnetic structure affects the energy more stronglythan crystal structure. For DFT to correctly order the crystal structures inagreement with experiment requires special treatment of the electroniccorrelation in the 5f states, exemplified here by the GGA+U approach. The upperand lower Hubbard bands change with increasing U in very dissimilar ways forthe two most different crystal structures. The results suggest theeffectiveness of using magnetic structure to simulate correlation effects inthe actinides depends on both the magnetic and the crystal structure.