Electronic Structure and Magnetism of Fe Monolayer on Ir(001)

The magnetism of the Fe monolayer on Ir(001) substrate [Fe/Ir(001)] was investigated by the first-principles energy band method. For comparison, the Fe and Ir ordered-alloyed monolayer on Ir(001) [Fe0.5Ir0.5/Ir(001)] was also considered. The calculated magnetic moments for Fe atoms in Fe/Ir(001) system and Fe0.5Ir0.5/Ir(001) system are 2.95 and 2.83 bohr magnetons, respectively. The detailed aspects of the magnetism and electronic structures for these systems are discussed with the calculated denisty of states and spin densities. The optimized atomic sites for the overlayer Fe and Ir atoms were determined by the total energy and atomic force calculations. The Fe atoms in Fe/Ir(001) move closer to the substrate Ir layer than the Fe atoms in Fe0.5Ir0.5/Ir(001) do to the Ir substrate.