Electronic structure and magnetism of doped wurtzite InSb nanowire

Using first-principles calculations, the effect on the magnetism of passivation, acceptors occupying on different sites, 3d(2)-3d(10) impurities doping and interactions in [0001] wurtzite InSb nanowire have been investigated. The results show that (i) the InSb nanowire is self-passivated and the dangling bonds of which do not induce any gap-states and spin-polarization. Thus pseudo-hydrogen saturation has little effect on removing gap-states, causing spin-polarization, and stabilizing the spin ground state. (ii) The magnetic moments induced by early 3d (Ti, V, Cr and Mn) impurities correspond to the numbers of free 3d electrons, while the late 3d (Ni, Cu and Zn) impurities cannot give rise to any spin-polarization. (iii) Although both are acceptor doped, InSb: Mn and InSb: Ge reveal pronounced differences on spin-polarization. The former has almost the largest magnetic moment and spin-splitting among the 3d impurities doped InSb nanowires, whereas the latter has no spin-polarization. These phenomenon are explained well by employing the level repulsion descriptions.