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Chin. Phys. B, 2013, Vol. 22(3): 037103    DOI: 10.1088/1674-1056/22/3/037103
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations

Ao Bing-Yun (敖冰云)a, Shi Peng (史鹏)a, Guo Yong (郭咏)b, Gao Tao (高涛)b
a Science and Technololgy on Surface Physics and Chemistry Laboratory, Mianyang 621907, China;
b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract  Pu can be loaded with H forming complicated continuous solid solutions and compounds, and causing remarkable electronic and structural changes. Full potential linearized augmented plane wave methods combining with Hubbard parameter U and the spin–orbit effects are employed to investigate the electronic and structural properties of stoichiometric and non-stoichiometric face-centered cubic Pu hydrides (PuHx, x=2, 2.25, 2.5, 2.75, 3). The decreasing trend with increasing x of the calculated lattice parameters is in reasonable agreement with the experimental findings. A comparative analysis of the electronic-structure results for a series of PuHx compositions reveals that the lattice contraction is resulted from the associated effects of the enhanced chemical bonding and the size effects involving the interstitial atoms. We find that the size effects are the driving force for the abnormal lattice contraction.
Keywords:  plutonium      density functional theory      strongly correlated electron system      crystal structure  
Received:  09 August 2012      Revised:  18 September 2012      Accepted manuscript online: 
PACS:  71.27.+a (Strongly correlated electron systems; heavy fermions)  
  71.30.+h (Metal-insulator transitions and other electronic transitions)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 20971114).
Corresponding Authors:  Ao Bing-Yun, Gao Tao     E-mail:  aobingyun24@yahoo.com.cn;gaotao@scu.edu.cn

Cite this article: 

Ao Bing-Yun (敖冰云), Shi Peng (史鹏), Guo Yong (郭咏), Gao Tao (高涛) Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations 2013 Chin. Phys. B 22 037103

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