Structural and Magnetic Properties of Ultrathin Films Calculated from First-Principles

Ultra-thin magnetic films, ranging in thickness from a single atomic monolayer to several dozen atomic layers, show a variety of structural and magnetic properties that distinguish them from thicker films and bulk materials. In this work, we summarize the results obtained for the following ultrathin magnetic layers: Fe (001), Fe (111),
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FeNi (001, 100, 111),
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FePt (100, and 111), FeCo-(B,C,N), transition-metal monolayers in Fe matrix, and heterostructures: MgO/Fe, Ru/FeO, and Au/Fe. Using the density functional theory-based full-potential local-orbital (FPLO) code, we obtained a range of structural, electronic and magnetic properties for the above structures. The obtained results correlate well with experimental studies and have potential for application in most cases.