Magnetic properties of 3d, 4d, and 5d transition-metal atomic monolayers in Fe/TM/Fe sandwiches: Systematic first-principles study

Previous studies have accurately determined the effect of transition metal point defects on properties bcc iron. The magnetic monolayers iron surfaces been studied equally intensively. In this work, we investigated 3d, 4d, and 5d transition-metal (TM) atomic in Fe/TM/Fe sandwiches using full-potential local-orbital (FPLO) scheme density functional theory. We prepared models structures supercell method. selected total thickness our system so that Fe layers furthest from TM layer exhibit bulk iron-bcc properties. Along direction perpendicular to layer, observe oscillations spin charge density. For Pt W obtained largest values magnetocrystalline anisotropy for Lu Ir in-plane anisotropy. All layers, except Co Ni, reduce moment generated models, which is good agreement with Slater-Pauling curve. Density states calculations showed Ag, Pd, Ir, Au monolayers, a distinct van Hove singularity associated TM/Fe interface can be observed at Fermi level.