LDA plus U study of Pu and PuO2 on ground state with spin-orbital coupling

In order to describe the structural, electronic and thermodynamic properties of delta-Pu and PuO2, 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 delta-Pu and PuO2 are investigated. (C) 2012 Elsevier B.V. All rights reserved.