Abstract
The classic Madelung problem is cast into an absolutely convergent form that is readily evaluated by direct lattice summation, revealing a net r−5 range of the net Coulomb potential in ionic crystals and liquids. The realization that Coulomb interactions in condensed systems can actually be rather short ranged (provided the system is overall neutral) leads to the prediction, verified by computer simulations for rocksalt-structured surfaces, that all surfaces in predominantly ionic crystals should be fundamentally reconstructed. The work also provides a conceptual framework for the theoretical treatment of polar surfaces, as demonstrated for the case of the (111) surfaces of NaCl and MgO.
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Wolf, D. (1995). Simulation of Ionic Surfaces from an Absolutely Convergent Solution of the Madelung Problem. In: Landau, D.P., Mon, K.K., Schüttler, HB. (eds) Computer Simulation Studies in Condensed-Matter Physics VIII. Springer Proceedings in Physics, vol 80. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-79991-4_6
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DOI: https://doi.org/10.1007/978-3-642-79991-4_6
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