Fig. 1. Schematic diagram of doped ZGNR which consists of left, right leads and central region. The relative angle between two lead magnetizations is defined by . The length of central region is defined by L_y. The buffer regions are introduced for the consideration of convergence. The dopant atom is denoted by red sphere. 掺杂石墨烯纳米带的结构示意图, 其结构由左右电极、中心区组成, 左右电极磁化之间的偏转角由 定义, 中心区宽度由L_y给出, buffer是为了计算收敛加入的缓冲区, 红色小球代表掺杂原子

Fig. 2. (a)−(f) Magnetization distribution; (g) transmission; (h) band structure of undoped ZGNR (red and black lines in (h) denote up-spin and down-spin).(a)—(f) 不同角度下的未掺杂石墨烯纳米带的磁化分布; (g) 透射系数; (h) 能带结构(红色与黑色分别代表自旋向上和自旋向下)

Fig. 3. Magnetization distribution of N-doped ZGNR.氮原子掺杂的石墨烯纳米带在不同角度下的磁化分布

Fig. 4. Projected density of states: (a) Undoped; (b) B-doped; (c) N-doped ZGNR. C1 denotes the leftmost carbon atom on the upper edge. C8 denotes the left nearest neighboring carbon atom of the dopant. B/N is boron/nitrogen atom. C9 denotes the central carbon atom in the upper edge of undoped ZGNR.石墨烯纳米带投影到几个原子上的电子态密度　(a) 未掺杂; (b) 硼掺杂; (c) 氮掺杂. C1代表中心区上边缘的最左边的碳原子, C8代表掺杂原子左侧的最近邻碳原子, B/N代表掺杂原子, C9代表未掺杂时上边缘最中心的碳原子

Fig. 5. Magnetization distribution of B-doped ZGNR.硼原子掺杂的石墨烯纳米带在不同角度下的磁化分布

Fig. 6. (a) Size and (b) direction of magnetic moment of atoms in upper edge of ZGNR as function of atom position at °. °时未掺杂与硼/氮掺杂的石墨烯纳米带的上边缘碳原子的(a)磁矩大小和(b)方向与碳原子位置之间的关系

Fig. 7. Transmission (top panel) and projected density of states (bottom panel) of doped ZGNRs as function of energy: (a), (b) N-doping; (c), (d) B-doping.掺杂石墨烯纳米带的透射系数和投影态密度与能量之间的关系　(a), (b)为氮掺杂; (c), (d)为硼掺杂