Uniaxial Magnetic Anisotropy Energy of Fe Wires Embedded in Carbon Nanotubes

In this work, we analyze the magnetic anisotropy energy (MAE) of Fe cylinders embedded within zigzag carbon nanotubes, by means of ab initio calculations. To see the influence of the confinement, we fix the Fe cylinder diameter and we follow the changes of the MAE as a function of the diameter of the nanotube, which contains the Fe cylinder. We find that the easy axis changes from parallel to perpendicular, with respect to the cylinder axis. The orientation change depends quite strongly on the confinement, which indicates a nontrivial dependence of the magnetization direction as function of the nanotube diameter. We also find that the MAE is affected by where the Fe cylinder sits with respect to the carbon nanotube, and the coupling between these two structures could also dominate the magnetic response. We analyze the thermal stability of the magnetization orientation of the Fe cylinder close to room temperature.