中国物理B ›› 2013, Vol. 22 ›› Issue (3): 37103-037103.doi: 10.1088/1674-1056/22/3/037103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

敖冰云a, 史鹏a, 郭咏b, 高涛b   

  1. 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
  • 收稿日期:2012-08-09 修回日期:2012-09-18 出版日期:2013-02-01 发布日期:2013-02-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 20971114).

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   

  1. 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
  • Received:2012-08-09 Revised:2012-09-18 Online:2013-02-01 Published:2013-02-01
  • Contact: Ao Bing-Yun, Gao Tao E-mail:aobingyun24@yahoo.com.cn;gaotao@scu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 20971114).

摘要: 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.

关键词: plutonium, density functional theory, strongly correlated electron system, crystal structure

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.

Key words: plutonium, density functional theory, strongly correlated electron system, crystal structure

中图分类号:  (Strongly correlated electron systems; heavy fermions)

  • 71.27.+a
71.30.+h (Metal-insulator transitions and other electronic transitions)