Electronic structure and magnetic anisotropy in iron chains from a first-principles study

We have studied electronic structure and magnetic anisotropy of atomic iron chains, employing a fully relativistic pseudopotential and planewave method with the local spin density approximation. We estimated magnetic anisotropy energy from the difference of total energies with respect to interatomic distance. Around the distance which corresponds to the chain supported by the platinum (111) surface, the magnetic anisotropy energy was found to have a maximum value. We discussed effects of the supported material of the chain and tested the traditional procedure for the estimation of magnetic anisotropy energy in the low dimensional system.