Structural and magnetic properties of Fe/ZnSe(001) interfaces
We have performed first-principles electronic structure calculations to investigate the structural and magnetic properties of Fe/ZnSe(001) interfaces. Calculations involving full geometry optimizations have been carried out for a broad range of thickness of Fe layers(0.5-10 ML) on top of a ZnSe(001) substrate. Both Zn- and Se-terminated interfaces have been explored. Total energy calculations show