Abstract
The surface dipole barrierD of transition and non transition metals is calculated from experimental policrystalline work functions and theoretical chemical potentials obtained by the Augmented Spherical Waves Method. An universal linear relation is discovered betweenD andn non-d b , the non-d part of the electron density at the boundary of bulk atomic cells. This suggests that the surface dipole barrier is mostly due to the non-d electrons.
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n non-d b was calculated in the following way: First,n b(l 0), the cell boundary density corresponding to the experimental lattice constant, was calculated by interpolation between the values ofn b obtained at several values of the lattice constantl. Thenn b was decomposed into itsd and non-d parts for a valuel 1 of the lattice constant different in general froml 0 (although close tol 0). From this decomposition, the factorc=[n non-d b (l 1)]/[n b(l 1)] was obtained. Finally, the non-d component ofn b atl 0 was obtained asn non-d b (l 0)=cn b(l 0)
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Alonso, J.A. Surface dipole barrier in metals. Relation to the bulk electron density. Z. Physik B - Condensed Matter 40, 307–309 (1981). https://doi.org/10.1007/BF01292847
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DOI: https://doi.org/10.1007/BF01292847