Investigating the structural and electronic and magnetic properties of indium phosphide nanotube doped with Cr, Co, Cu and Zn using density functional theory

In this research, the structural features, electronic and magnetic properties of armchair (5, 5) indium phosphide nanotube doped with Cr, Co, Cu and Zn have been investigated using first principles calculations. Calculations were performed by the PWscf code using a density functional theory. The metals Cr, Co, Cu and Zn were replaced by P atomic position in this nanotube. The optimal angles between them and the bond length were calculated. The calculations illustrate that there is a structural distortion around Cr and Co impurities, and also show that the magnetic moments are consistent with the predicted value of Hund’s rule. Furthermore, the observations revealed that the indium phosphide nanotube doped with Cr and Co is a ferromagnetic metal, while the indium phosphide nanotube doped with Cu and Zn is a non-magnetic metal. The present results predict that indium phosphide nanotubes doped with Cr and Co are useful for industrial applications in Nano magnets. To identify the most stable configuration, the binding energy and the cohesive energy were calculated for all compounds. Finally, our results show that the InP nanotube doped with Cobalt is more stable than others