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引用本文格式: LI Da-Wei,GAO Yun-Liang,Dong San-Qiang,ZHU Yuan-Jiang,LI Jin-Ping. Density Function Theory Calculations of Vacancy Defect in δ-Pu [J]. J. At. Mol. Phys., 2019, 36: 831 (in Chinese) [李大伟,高云亮,董三强,朱芫江,李进平. δ-Pu空位缺陷的密度泛函理论计算 [J]. 原子与分子物理学报, 2019, 36: 831]
 
δ-Pu空位缺陷的密度泛函理论计算
Density Function Theory Calculations of Vacancy Defect in δ-Pu
摘要点击 149  全文点击 58  投稿时间:2018-09-23  修订日期:2018-11-01
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DOI编号   
中文关键词   δ-Pu  空位  密度泛函理论  稳定性  电子结构
英文关键词   δ-Pu,vacancy,density function theory,stability,electronic structure
基金项目   国家自然科学基金
作者单位E-mail
李大伟 火箭军工程大学 251362396@qq.com 
高云亮 火箭军工程大学 andw0wfm@hotmail.com 
董三强 火箭军工程大学 andw0wfm@outlook.com 
朱芫江 火箭军工程大学 451785000@qq.com 
李进平 中国科学院力学研究所 343311845@qq.com 
中文摘要
    采用密度泛函理论框架下的平面波赝势方法,计算了空位缺陷对δ-Pu结构稳定性和电子结构的影响。建立了1×1×2、2×2×1和2×2×2 3种晶胞中的空位缺陷模型,分别计算了其晶格常数、空位形成能、结合能、态密度、电荷密度分布以及Mulliken电荷布居。计算结果表明:空位缺陷在δ-Pu中不能稳定存在,且会导致晶体的整体结构稳定性降低。在3种缺陷模型中,2×2×1的模型空位稳定性和结构稳定性都相对更强;空位导致δ-Pu电子的局域性降低,电子相互作用也发生了一定的变化,其中2×2×1的模型中与空位最邻近的Pu原子发生了明显的sp杂化,这在一定程度上说明了其稳定性最强的原因;空位引起电荷由近空位端向近Pu端转移,且导致最邻近Pu原子失去电子,而这部分电子主要由6p轨道贡献。
英文摘要
    The influence of vacancy on structure stability and electronic structure of δ-Pu are calculated by a plane wave pseudo-potential method within the framework of density function theory(DFT). The vacancy models of 1×1×2, 2×2×1 and 2×2×2 are established, and the lattice constant, vacancy formation energy, cohesive energy, density of state(DOS), electron density and Mulliken population are calculated. It shows that, vacancy defect is not stable in δ-Pu, besides, it can reduce the stability of the whole crystal. Further analysis shows that, the vacancy in the 2×2×1 model has the strongest stability, and the stability of the whole crystal is also stronger than the two others. Vacancy reduces the locality of the electrons, and the interaction among electrons is also changed. It’s also found that, in the 2×2×1 model, there happens obvious sp hybridization in the nearest Pu atom to vacancy, which, to some degree, accounts for its strongest stability. Vacancy causes the electrons to transfer from the near-end of vacancy to the near-end of atom, and leads the nearest atom to lose electrons, which are mainly contributed by 6p orbital.

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