中国物理B ›› 2011, Vol. 20 ›› Issue (2): 26201-026201.doi: 10.1088/1674-1056/20/2/026201

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Ab initio studies on the mechanic and magnetic properties of PdHx

赵国忠1, 王建涛2, 崔鑫3, 梁希侠3   

  1. (1)Department of Physics, Capital Normal University, Beijing 100037, China; (2)Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China; (3)School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China
  • 收稿日期:2010-06-04 修回日期:2010-08-29 出版日期:2011-02-15 发布日期:2011-02-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10764003).

Ab initio studies on the mechanic and magnetic properties of PdHx

Cui Xin(崔鑫)a)†, Liang Xi-Xia(梁希侠) a), Wang Jian-Tao(王建涛)b), and Zhao Guo-Zhong(赵国忠)c)   

  1. a School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China; b Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China; c Department of Physics, Capital Normal University, Beijing 100037, China
  • Received:2010-06-04 Revised:2010-08-29 Online:2011-02-15 Published:2011-02-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10764003).

摘要: Based on ab initio total energy calculations, the structural, electronic, mechanic, and magnetic properties of PdHx are investigated. It is found that bulk modulus of PdHx is larger than the metal Pd with the hydrogen storage except Pd4H2. The calculated results for the magnetic moments show that the hydrogen addition weakens the magnetic properties of the PdHx systems. A strong magneto-volume effect is found in PdHx structures as well as Pd. The transition from paramagnetism to ferromagnetism is discussed. The corresponding densities of states for both structures are also shown to understand the magnetic behaviour.

关键词: palladium hydride, electronic structure, magnetic moments

Abstract: Based on ab initio total energy calculations, the structural, electronic, mechanic, and magnetic properties of PdHx  are investigated. It is found that bulk modulus of PdHx is larger than the metal Pd with the hydrogen storage except Pd4H2. The calculated results for the magnetic moments show that the hydrogen addition weakens the magnetic properties of the PdHx systems. A strong magneto-volume effect is found in PdHx  structures as well as Pd. The transition from paramagnetism to ferromagnetism is discussed. The corresponding densities of states for both structures are also shown to understand the magnetic behaviour.

Key words: palladium hydride, electronic structure, magnetic moments

中图分类号:  (Elastic moduli)

  • 62.20.de
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 75.50.Cc (Other ferromagnetic metals and alloys)