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Previous studies have accurately determined the effect of transition metalpoint defects on the properties of bcc iron. The magnetic properties oftransition metal monolayers on the iron surfaces have been studied equallyintensively. In this work, we investigated the magnetic properties of the 3d,4d, and 5d transition-metal (TM) atomic monolayers in Fe/TM/Fe sandwiches usingthe full-potential local-orbital (FPLO) scheme of density functional theory. Weprepared models of Fe/TM/Fe structures using the supercell method. We selectedthe total thickness of our system so that the Fe atomic layers furthest fromthe TM layer exhibit bulk iron-bcc properties. Along the directionperpendicular to the TM layer, we observe oscillations of spin and chargedensity. For Pt and W we obtained the largest values of perpendicularmagnetocrystalline anisotropy and for Lu and Ir the largest values of in-planemagnetocrystalline anisotropy. All TM layers, except Co and Ni, reduce thetotal spin magnetic moment in the generated models, which is in good agreementwith the Slater-Pauling curve. Density of states calculations showed that forAg, Pd, Ir, and Au monolayers, a distinct van Hove singularity associated withTM/Fe interface can be observed at the Fermi level.

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