锰掺杂浓度和位置对石墨烯磁性的影响

doi:10.3969/j.issn.1001-2400.2015.04.013

Abstract

Abstract:

Based on the density functional theory, the total magnetic moment and the density of states of Mn-doped graphene are calculated in the case of different impurity concentrations and lattice positions. The results show that the total magnetic moment goes up with the increase of doping concentration. Under the condition of the same impurity concentration, the Mn atoms in different spin directions can make the magnetism stronger. Meanwhile, it is found that the ability to gain and lose electrons of impurities, and the magnetic properties of the supercell are associated with the lattice positions occupied by Mn atoms. Doping in the same lattice has an advantage to enhance the magnetism, meaning that the magnetism of graphene can likely be controlled by changing doping conditions. By analyzing the total and partial density of states, it is concluded that the magnetic mechanism of Mn-doped graphene is relevant to the p-d exchange correlation function of Mn-d and C-p electrons.

Key words: graphene, magnetic properties, manganese doping, impurity concentration, lattice site

CLC Number:

LIU Jiajia;LEI Tianmin;ZHANG Yuming;CHEN Delin;GUO Hui;ZHANG Zhiyong. Effect ofthe manganese doping concentration and site on the magnetism of graphene[J].J4, 2015, 42(4): 76-80+106.

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Effect ofthe manganese doping concentration and site on the magnetism of graphene

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