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A simplified tight-binding description of the electronic structure is oftennecessary for complex studies of surfaces of transition metal compounds. Thisrequires a self-consistent parametrization of the charge redistribution, whichis not obvious for late transition series elements (such as Pd, Cu, Au), forwhich not only d but also s-p electrons have to be taken into account. We showhere, with the help of an ab initio FP-LMTO approach, that for these elementsthe electronic charge is unchanged from bulk to the surface, not only per sitebut also per orbital. This implies different level shifts for each orbital inorder to achieve this orbital neutrality rule. Our results invalidate anyneutrality rule which would allow charge redistribution between orbitals toensure a common rigid shift for all of them. Moreover, in the case of Pd, thepower law which governs the variation of band energy with respect tocoordination number, is found to differ significantly from the usualtight-binding square root.Comment: 6 pages, 2 figures, Latex; Phys.Rev. B 56 (1997

Charge redistribution at Pd surfaces:Ab initiogrounds for tight-binding interatomic potentials