Investigation of the Structural, Electronic, and Magnetic Properties of Iron-Doped Indium Phosphide Nanotubes Based on Density Functional Theory

In this study, the structural, electronic, and magnetic properties of an iron-doped indium phosphide nanotube were examined using density functional theory (DFT) calculations. The substitution of a phosphorus atom with an iron atom in this nanotube results in half-metallic behavior with ۱۰۰% spin polarization and induces local structural distortions around the impurity. The observed changes in magnetic moment align with predictions based on Hund’s rule. The calculated binding energy indicates greater stability of the iron-doped nanotube compared to doping with other transition elements at similar sites. These findings demonstrate the high potential of this nanotube for advanced applications in spintronics and nanoelectronics.

کلیدواژه ها:

structural properties ، indium phosphide ، nanotube ، DFT ، spintronics