Abstract
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 language | English |
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Pages (from-to) | 53-57 |
Number of pages | 5 |
Journal | Journal of Alloys and Compounds |
Volume | 533 |
DOIs | |
Publication status | Published - 2012 Aug 25 |
Keywords
- Bader charge
- Magnetism
- Spin orbital coupling
ASJC Scopus subject areas
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys
- Materials Chemistry