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Pu2O3晶体结构 、弹性和电子性质的 密度泛函理论研究

Tao LIU,Zi-Yi YANG,Hong-Wu ZHOU,Jiang-Hua NING,Tao GAO

Journal of Sichuan University(Natural Science Edition)（2018）

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Abstract
采用基于密度泛函理论的全势能线性缀加平面波方法(FLAPW),在局域自旋密度近似(LSDA:local spin density approximation)和广义梯度近似(GGA:generalized gradient ap-proximation)及LSDA/GGA+U下,系统研究了强关联5f电子体系Pu2 O3的晶体结构,弹性参数,电子态密度和电荷密度.优化计算结果表明,LSDA+U的晶格参数a0和c/a与实验值吻合最好,同时也在不同的近似下计算了Pu2 O3的弹性参数.与此同时,LSDA/GGA+U计算的态密度在费米能级处分别出现约1.8和2.2 eV能隙,而LSDA/GGA的计算结果在费米能级处并无能隙,所以对Pu2 O3的Pu-5f加U能使体系从导体转变为绝缘体,这与实验测定Pu2 O3是绝缘性很好吻合.此外,电荷密度计算结果表明,与LSDA相比,LSDA+U计算的Pu-O间电荷密度增加且有明显的成键特征.
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Key words
Pu2O3,Density of states (DOS),Elastic constants,Electronic density,The density functional theory (DFT )
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