Stability and magnetic properties of Fe double-layers on Ir (111)

Abstract: We investigate the interplay between the structural reconstruction and the magnetic properties of Fe doublelayers on Ir (111)-substrate using first-principles calculations based on density functional theory and mapping of the total energies on an atomistic spin model. We show that, if a second Fe monolayer is deposited on Fe/Ir (111), the stacking may change from hexagonal close-packed to bcc (110)-like accompanied by a reduction of symmetry from trigonal to centered rectangular. Although the bcc-like surface has a lower coordination, we find that this is the structural ground state. This reconstruction has a major impact on the magnetic structure. We investigate in detail the changes in the magnetic exchange interaction, the magnetocrystalline anisotropy, and the Dzyaloshinskii Moriya interaction depending on the stacking sequence of the Fe double-layer. Based on our findings, we suggest a new technique to engineer Dzyaloshinskii Moriya interactions in multilayer systems employing symmetry considerations. The resulting anisotropic Dzyaloshinskii-Moriya interactions may stabilize higher-order skyrmions or antiskyrmions.