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

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• 作者：Hao Wang ; ^{haowangfp@gmail.com} ; Kenji Konashi
• 关键词：Spin orbital coupling ; Magnetism ; Bader charge
• 刊名：Journal of Alloys and Compounds
• 出版年：2012
• 期刊代码：45_09258388
• 类别：ms
• 出版时间：25 August, 2012
• 卷：533
• 期：Complete
• 页码：53-57
• 文件大小：667 K

摘要

In order to describe the structural, electronic and thermodynamic properties of 未-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 未-Pu and PuO₂ are investigated.