First-principles study of the structural, electronic and magnetic properties for phosphide substitutes doping of InP nanotube by V, Mn and Ni ions

Structural stability, electronic and magnetic properties of armchair (۵, ۵) InP nanotube doped with V, Mn, and Ni are investigated using first-principles calculations. The calculations are performed by the PWscf code. The V, Mn, and Ni metals are replaced by the P position in the InP nanotube. The optimized angles between them and bond lengths are calculated. The results illustrate that the magnetic moment changes are in agreement with the predicted value of Hund’s rule. The results show that Mn-doped InPNT is a ferromagnetic metal, whereas Ni-doped InPNT is a non-magnetic metal. More; importantly doping V in InPNT leads to half-metallic ferromagnetism. Thus, the present results predict that the InP nanotube doped with V is useful for industrial applications, especially in spintronic devices and Nano magnets. To identify the most stable configuration, the formation binding energy and cohesive energy are calculated for all compounds. In the end, the InP nanotube doped with Ni is more stable than others.

کلیدواژه ها:

density functional theory ، ۳d Transition metal ، InP nanotubes ، Electronic and Structural properties ، spintronic devices