Metal-Insulator Transition of Plutonium Hydrides: DFT+U Calculations in the FPLAPW Basis

被引:10
作者
Ao Bing-Yun [1 ]
Ai Juan-Juan [2 ]
Gao Tao [2 ]
Wang Xiao-Lin [1 ]
Shi Peng [1 ]
Chen Pi-Heng
Ye Xiao-Qiu
机构
[1] Sci & Technol Surface Phys & Chem Lab, Mianyang 621907, Peoples R China
[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
基金
中国国家自然科学基金;
关键词
ELECTRONIC-STRUCTURE; HYDROGEN; SYSTEM;
D O I
10.1088/0256-307X/29/1/017102
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We report on the first-principles calculations of the electronic structure of face-centered cubic PuH2 and hexagonal PuH3 combining the full potential linearized augmented plane-wave basis with the density functional theory plus a Hubbard parameter U for considering the strong Coulomb correlation between localized Pu 5f electrons. Most importantly, the findings provide evidence for the first time that a spectacular metal-insulator transition occurs on the phase transformation from PuH2 to PuH3.
引用
收藏
页数:3
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