Abstract
A recent proton-induced Auger electrons experiment indicates that significant interfacial alloying occurs during the growth of the first monolayer of Mn on Fe(001). Here we report on the stability of a two-dimensional (2D) Mn-Fe surface alloy versus a perfect Mn monolayer (ML) on Fe(001). Our calculations are performed with a cell of two inequivalent atoms per plane through an ab initio tight-binding linear muffin-tin orbital method in the atomic-sphere approximation. A 2-ML-thick ordered ${\mathrm{Mn}}_{0.5}{\mathrm{Fe}}_{0.5}$ surface alloy is shown to present an antiferromagnetic configuration in the Mn sublattice. The mean magnetic moment on the Mn atoms in this 2D Mn-Fe surface alloy is shown to be higher as compared to that of a perfect Mn monolayer on Fe(001) in the antiferromagnetic $c(2\ifmmode\times\else\texttimes\fi{}2)$ configuration.
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