期刊论文

Wang, Xin-Jun;Chen, Ke-Qiu

英文

Carbon

0008-6223

2017

113

170-175

10.1016/j.carbon.2016.11.022

This work was supported by the Theoretical Physics Special Project of National Natural Science Foundation of China (Nos. 11447034 , and 11547167 ), by the Scientific Research Fund (No. 14A157 ) of and Visiting Scholar Scholarship (No. 2015206 ) of Hunan Provincial Education Department, by the Graduate Education Reform Project of CSUFT. This work was carried out at National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A).

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We investigate the effects of embedded magnetic atoms on the edge states and spin-dependent transport properties of zigzag 6, 6, 12-graphyne nanoribbon (6, 6, 12-Z GYNRs) using non-equilibrium Greens functions combined with density-function theory. The results show that spin splitting occurs when doping magnetic atoms in the natural “holes” of the 6, 6, 12-Z GYNRs. Particularly, the half-metallicity can be achievable by the magnetic doping of the Co atom, which originates from the reversion of magnetic moment of edge carbon atoms induced by t...