Effects of uniaxial strains on the magnetic properties and the electronic structures of Fe/graphene system: An ab initio study
Effects of uniaxial strains on the magnetic properties and the electronic structures of Fe/graphene system: An ab initio study
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DOI：
10.1063/1.3672870
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发表时间：
2012-02
影响因子：
3.2
通讯作者：
Heechae Choi;Eung-Kwan Lee;S. Cho;Yong-Chae Chung
中科院分区：
文献类型：
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作者：
Heechae Choi;Eung-Kwan Lee;S. Cho;Yong-Chae Chung
Using ab initio calculations, we investigated the changes of the magnetic moment and electronic structures of Fe adatoms on strained graphene sheets. By the uniaxial tensile strains in armchair and zig-zag directions on graphene sheets, the amounts of charge transfers from graphene 2pz orbital to Fe adatom 3d orbitals were linearly increased. The magnetic moments of Fe, however, show the tendency of linear decrements with the uniaxial tensile strains. The increased Fe magnetic moments by uniaxialy graphene compressions resulted from the shifting of spin-minority states of electrons while the decreased Fe magnetic moments were due to the reduction in the spin-majority states of 3dxy-orbitals of the Fe adatom.
