Abstract
By using first-principles density-functional theory calculations, we compare the properties ofc(2 × 2)N/Fe(001) with theFe4N(002) surfacepossessing Fe2N stoichiometry. We observe a number of similarities as far as the geometry, bond lengths, localdensity of electronic states and magnetic moments in the surface region are concerned. However, forc(2 × 2)N/Fe(001) the shortest interatomic distance is between N and subsurface Fe atoms, whereas forFe4N(002) the shortest bond is formed between N and surface Fe atoms, which leads to someimportant differences. In particular, the magnetic moments are higher for thec(2 × 2)N/Fe(001) surface Fe atomsthan for the Fe4N(002) ones, and the opposite is true for the subsurface Fe atoms.
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