LDA + U study of Pu and PuO ₂ on ground state with spin-orbital coupling

In order to describe the structural, electronic and thermodynamic properties of δ-Pu and PuO ₂, first-principle calculation is performed with spin-orbital coupling. By applying the DFT + U and occupation matrix method, we obtain a good result close to the experimental data. All possible initial occupation matrices are tried to find the ground state. The Jahn-Teller distortion and the spin-orbital effect are discussed. The intermediate coupling is proven by PDOS analysis. Covalency between Pu and O atoms is proven by quantum theory of atoms in molecules. By PDOS, occupation matrix and Bader charge analysis, the 5f configurations of δ-Pu and PuO ₂ are investigated.