First-Principles Study on Structural, Electronic, and Magnetic Properties of 3d Transition-Metal Nanowires Encapsulated Inside GaN Nanotubes.

We have performed the first-principles calculations on the structural, electronic, and magnetic properties of 3d transition-metal nanowires (TMNWs), Fe, Co, and Ni, encapsulated inside GaN nanotubes (GaNNTs). The results show that, all three types of the TMNW encapsulated inside the narrower (6,6) and broader (8,8) GaNNTs are both exothermic. The spin polarization and magnetic moment of the TMNW@(8,8) systems are larger than those of the TMNW@(6,6) systems due to more weak restriction of the broader (8,8) GaNNT, but those of these two combined systems are smaller than those of the corresponding freestanding TMNW. Our results reveal that either the TMNW@(6,6) or TMNW@(8,8) systems have high spin polarization and magnetic moment and stably exist in atmosphere for long time and thus can be expected to have potential applications in building nanodevices. [ABSTRACT FROM AUTHOR]