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)
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
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.
Received: 24 March 2008
Revised: 19 September 2008
Accepted manuscript online:
(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
Fund: 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
Cite this article:
San Xiao-Jiao(伞晓娇), Liu Zhi-Ming(刘志明), Ma Yan-Ming(马琰铭), Cui Tian(崔田), Liu Bing-Bing(刘冰冰), and Zou Guang-Tian(邹广田) Spin--polarized electronic properties of NiHe0.25 under pressures 2009 Chin. Phys. B 18 1201
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