First-principles determination of giant adsorption-induced surface relaxation in p(11) O/Fe(001)
- 23 March 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 58 (12), 1248-1251
- https://doi.org/10.1103/physrevlett.58.1248
Abstract
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.Keywords
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