ON MODELS OF IONIC ADSORBATES: OXYGEN ON FE(001)*)


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Abstract

To understand the role oxygen adsorption has in surface magnetism we perform a semi-empirical tight-binding study for the O(1 × 1)/Fe(001) system and compare it with first-principles results. For models with only d electrons on metal atoms an agreement is achieved only for “ionic” models. Actually, the results for transition-metal oxides show that a charge as large as about 1 e on O can be reinterpreted as being of metal s,p-electron origin. Adsorbate-induced core-level shifts in the initial-state approximation are also evaluated.

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