【摘要】 碳纳米管自旋极化的可调性对自旋电子器件的设计至关重要.本文基于密度泛函理论研究了两种不同锯齿边连接的异质结碳纳米管的自旋极化现象.结果表明，锯齿-锯齿异质结碳纳米管的基态是自旋反铁磁耦合还是自旋铁磁耦合将取决于锯齿管两端的直径.电荷诱导自旋极化的研究表明，增加或减少电荷对反铁磁耦合态自旋密度几乎没有影响.这一发现为自旋调控开辟了新思路，有望为自旋电子器件的设计做出贡献.更多还原

【Abstract】 Adjusting spin polarization of carbon nanotubes is critical to achieve functional applications of spintronic devices.Herein, heterojunction carbon nanotubes(HCNTs) were constructed by connecting two different diameter zigzag CNTs to achieve the goal.First-principles calculation results exhibit the spin ferromagnetic or antiferromagnetic coupling phenomenon of the corresponding structure, which can be regulated by the diameter at zigzag edges of HCNTs.Studies on charge-induced spin polarization show that increasing or decreasing charge has almost no effect on spin density of antiferromagnetically coupled states.This finding opens up a new thought for spin adjustment, which are hopefully contributed to the design of spintronic devices.更多还原