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Spin--polarized electronic properties of NiHe0.25 under pressures
Authors:San Xiao-Jiao  Liu Zhi-Ming  Ma Yan-Ming  Cui Tian  Liu Bing-Bing and Zou Guang-Tian
Institution:National Laboratory of Superhard Materials,Jilin University;Center for Condensed Matter Science and Technology,Department of Physics,Harbin Institute of Technology
Abstract: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.
Keywords:plane-wave method  interaction potential  electronic structure
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