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

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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.

Original languageEnglish
Pages (from-to)53-57
Number of pages5
JournalJournal of Alloys and Compounds
Publication statusPublished - 2012 Aug 25


  • Bader charge
  • Magnetism
  • Spin orbital coupling


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