Structural, electronic, and magnetic properties of the Fe-doped GaP nanotubes.

In this work we aimed to study the structural, electronic, and magnetic properties of the Fe-doped GaP nanotubes (GaPNTs). The method, utilized in this work is based on first-principle calculations that are applied to the case studies; (5,5) armchair, (8,0) zigzag GaPNTs, and Fe-doped GaPNTs. The results of simulation show that there is distortion around Fe impurity with respect to the pristine GaPNTs for Fe-doped (5,5) and (8,0) GaPNTs. The total density of states (DOS) indicates that Fe-doped GaPNTs show the metal behavior. Furthermore, it is perceived that both Fe-doped (5,5) and (8,0) GaPNTs are magnetic systems while pristine GaPNTs do not show magnetic behavior. The study suggests that such Fe-doped nanotubes may be useful in nanomagnets and spintronics.