We report results from a first-principles total-energy study of primitive (1×{}1) O chemisorbed on magnetic Fe(001). The adsorption-induced relaxation is found to be a factor of three larger than was inferred earlier from an analysis of LEED intensity data, reflecting strong covalent O---Fe bonding. The resulting arrangement of surface Fe and O atoms already closely resembles a rock-salt FeO monolayer which is comparatively weakly bound to the substrate. The surface bands are compared with angle-resolved photoemission data of Panzner, Mueller and Rhodin.
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Chubb et al. (1987) studied this question.
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