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Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to oscillate dramatically for atoms in the first 10 layers before decaying rapidly in the bulk. The most striking feature is an outward expansion of the relative...
We present self-consistent pseudopotential calculations of both surface and image potential states on simple metal surfaces: Li(110), Na(110), Be(0001), Mg(0001), Al(100), and Al(111). The local density approximation (LDA) is used to describe the one-electron potential inside the film and in the surface region. In the vacuum space (at z>zim) the LDA potential is replaced by the image potential...
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