$α$ - Pu2O3的第一性原理研究
First-principles study of $α$-Pu2O3
摘要：
本文利用第一性原理计算系统地研究了$α$ -Pu $_{2}$ O $_{3}$（\emph{C} -type）的电子结构、磁序和价态。$α$ -Pu $_{2}$ O $_{3}$可由PuO $_{2}$通过除去25%的氧原子而构成.结果表明，去除有序氧原子后，Pu 5 \emph{f}轨道进一步局域化.这一现象是由以下两个事实证明的：（i）每单位晶胞的体积膨胀7%，（ii）钚离子相应的磁矩和价态分别增加和减少。根据态密度和电荷密度分布分析，发现PuO $_{2}$比$α$ -PuPDMATHABMN O $_{3}$更共价，这也是因为后者中5个\emph{f}轨道更局域化。计算的PuO $_{2}$和$α$ O $_{3}$的晶格常数、体积模量和电子结构与实验观察结果一致.
英文摘要：
We systematically investigate the electronic structure, magnetic order, and valence states of $α$-Pu$_{2}$O$_{3}$ (\emph{C}-type) by using first-principles calculations. $α$-Pu$_{2}$O$_{3}$ can be constructed from PuO$_{2}$ by removing 25% oxygen atoms. Our results show that the Pu 5\emph{f} orbitals are further localized after removing ordered oxygen atoms. This phenomenon is demonstrated by the combined fact that (i) the volume per unit cell expands 7% and (ii) the corresponding magnetic moments and valence states for Pu ions increase and decrease, respectively. According to the density of states and charge density distribution analysis, PuO$_{2}$ is found to be more covalent than $α$-Pu$_{2}$O$_{3}$, which is also because of the more localization of 5\emph{f} orbitals in the latter. The calculated lattice constants, bulk modulus, and electronic structures for PuO$_{2}$ and $α$-Pu$_{2}$O$_{3}$ are consistent well with experimental observations.
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