Magnetic structure analysis of fcc Fe on Cu(001) by ab initio calculations

Unstable or metastable structures have possibilities to epitaxially grow on surfaces, whichcause strange magnetic structures and affects magnetic anisotropies in magnetic thin films.Fe/Cu(001) thinfilms have been studied for more than a decade. In this system, peculiarstructural and magnetic properties of Fe have been reported. For the purpose ofunderstanding electronic and magnetic structures of the fcc Fe/Cu(001) system, weperformed first-principles calculations using a computational code OpenMX. We have a goodagreement with the experimental results that antiferromagnetic structures are the groundstates in the 5 to 6 monolayers of Fe systems.