中国物理B ›› 2009, Vol. 18 ›› Issue (3): 1201-1206.doi: 10.1088/1674-1056/18/3/060

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Spin--polarized electronic properties of NiHe0.25 under pressures

崔田1, 刘冰冰2, 马琰铭3, 邹广田4, 伞晓娇5, 刘志明6   

  1. (1)Center for Condensed Matter Science and Technology, Department of Physics,; (2)Harbin Institute of Technology, Harbin 150080, China; (3)Harbin Institute of Technology, Harbin 150080, China;; (4)National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China; (5)National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China;Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China;Center for Condensed Matter; (6)Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences,
  • 收稿日期:2008-03-24 修回日期:2008-09-19 出版日期:2009-03-20 发布日期:2009-03-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grants Nos 10574053 and 10674053), 2004 NCET and 2003 EYTP of Ministry of Education of China, National Basic Research Program of China (Grant Nos 2005CB724400 and 2001CB711201), the Cu

Spin--polarized electronic properties of NiHe0.25 under pressures

San Xiao-Jiao(伞晓娇)a)b)c), Liu Zhi-Ming(刘志明)a), Ma Yan-Ming(马琰铭)a), Cui Tian(崔田)a)†, Liu Bing-Bing(刘冰冰)a), and Zou Guang-Tian(邹广田)a)   

  1. a National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China; b Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China; c Center for Condensed Matter Science and Technology, Department of Physics, Harbin Institute of Technology, Harbin 150080, China
  • Received:2008-03-24 Revised:2008-09-19 Online:2009-03-20 Published:2009-03-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grants Nos 10574053 and 10674053), 2004 NCET and 2003 EYTP of Ministry of Education of China, National Basic Research Program of China (Grant Nos 2005CB724400 and 2001CB711201), the Cu

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摘要： This paper studies the effects of He atom on the spin-polarized electronic properties of nickel under pressures using {\it ab initio} pseudopotential plan-wave method. Under high pressures, the compound of NiHe0.25 can exist and helium-bubble can not create in Ni. A pressure-induced ferromagnetic to paramagnetic phase transition has been predicted in NiHe0.25 at about 218 GPa. It is found that under pressures, the magnetic property of Ni atoms is more strongly affected by He atom than by H atom and that the behaviour of He atom in Ni are completely different from that of H atom, like the bonding characteristics and the electron transfer.

关键词: plane-wave method, interaction potential, electronic structure

Abstract: This paper studies the effects of He atom on the spin-polarized electronic properties of nickel under pressures using ab initio pseudopotential plan-wave method. Under high pressures, the compound of NiHe0.25 can exist and helium-bubble can not create in Ni. A pressure-induced ferromagnetic to paramagnetic phase transition has been predicted in NiHe0.25 at about 218 GPa. It is found that under pressures, the magnetic property of Ni atoms is more strongly affected by He atom than by H atom and that the behaviour of He atom in Ni are completely different from that of H atom, like the bonding characteristics and the electron transfer.

Key words: plane-wave method, interaction potential, electronic structure

中图分类号:  (Other inorganic compounds)

  • 71.20.Ps
75.30.Kz (Magnetic phase boundaries (including classical and quantum magnetic transitions, metamagnetism, etc.)) 62.50.-p (High-pressure effects in solids and liquids) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))