原子能科学技术2017，Vol.51Issue(3)：390-395,6.DOI:10.7538/yzk.2017.51.03.0390
PuO2晶体结构 、弹性和电子性质的第一性原理研究
First-principle Study on Structural , Elastic and Electronic Properties of PuO2
刘涛 1高涛2
作者信息
- 1. 贵阳学院电子与通信工程学院,贵州贵阳 550005
- 2. 四川大学原子与分子物理研究所,四川成都 610065
- 折叠
摘要
Abstract
The structural ,elastic and electronic properties of PuO2 were investigated by means of density functional theory using the full-potential linearized augmented plane wave (FLAPW) method and the local spin density approximation (LSDA) and the gen-eralized gradient approximation (GGA) with on-site Coulomb repulsion U(LSDA/GGA+U) method .The results indicate that the lattice parameters and the bulk modulus of PuO2 are in good agreement with the experimental data .The U value of 5 f in Pu makes the system change from a conductor to an insulator ,w hich is in accord with the experi-ment .In particular ,the localization of 5 f weakens and the domain enhances ,and there is characteristic of bond formation between Pu and O .关键词
PuO2/态密度/弹性参数/电荷密度Key words
PuO2/density of state/elastic constant/electronic density分类
数理科学引用本文复制引用
刘涛,高涛..PuO2晶体结构 、弹性和电子性质的第一性原理研究[J].原子能科学技术,2017,51(3):390-395,6.
