Relaxation at simple metal surfaces is studied via minimization of the total energy of a semi-infinite crystal. Systematic analysis of the contributions to the total energy demonstrates the importance of a proper, three-dimensional treatment of electronic response. Multilayer relaxation is shown to be essential for quantitative predictions. Results for the low-index faces of Na and for A1(110) are presented. Good agreement with detailed low-energy electron diffraction data for oscillatory multilayer relaxation in A1(110) is obtained.
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Barnett et al. (1983) studied this question.
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