Electronic Structures and Magnetism of Al/Fe(001) Thin-Film Systems: First-Principles Calculations

Using the first-principles calculations, the changes in the magnetic moment and the electronic structure of Al/Fe(001) thin film systems were investigated with varying Al thickness and the interface intermixing amount. When Al overlayer was 1 ML thick, the interface intermixing was not favorable, which is consistent with experimental observations. However, when the Al layers were 2 ML and 3 ML, the interface intermixing was exothermic and the Fe atoms intermixed in the Al layer lattices had reduced magnetic moments. As the intermixing amount was increased, the magnetic moments were decreased. The origins of enhancement and reduction in the Fe magnetic moments could be found from the projected 3d-electron density of states analysis.