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• W2049777772 abstract "The structure, energetics and magnetic properties of the quasihexagonal reconstruction of the Ir(1 0 0) surface and nanostructures formed by Fe atoms on this surface have been investigated using first-principles density functional theory with generalized gradient corrections. We find the reconstructed (1 × 5) surface to be 0.10 eV/(1 × 1) area lower in energy than the unreconstructed surface and we demonstrate that first-principles calculations can achieve quantitative agreement with experiment even for such long-period and deep-going reconstructions. For Fe coverage of 0.4 monolayers (ML) we have studied the stripe-like structure with biatomic Fe rows placed in the troughs of the (1 × 5)-reconstructed surface. Results of nonmagnetic calculations agree well with the structure inferred from STM data. Higher Fe coverages lead to a de-reconstruction of the Ir substrate. At 0.8 ML coverage a surface compound with composition Fe4Ir is formed, which shows an appreciable buckling. In this case, a ferromagnetic calculation leads to good agreement with the low-temperature LEED data. We predict that the (1 × 5) periodicity of the mixed interface layer will persist also in thicker films with a pure Fe surface. Films with 1–4 ML Fe are predicted to be tetragonally distorted and ferromagnetic, with an axial ratio corresponding well to an elastic distortion of the Fe lattice." @default.
• W2049777772 created "2016-06-24" @default.
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• W2049777772 date "2003-11-01" @default.
• W2049777772 modified "2023-09-27" @default.
• W2049777772 title "Reconstruction and de-reconstruction of the Ir(100) surface and ultrathin Fe/Ir(100) films" @default.
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• W2049777772 doi "https://doi.org/10.1016/j.susc.2003.08.052" @default.
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