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 inter-atomic 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.