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arXiv · 2003.03721

Ensemble averaged Madelung energies of finite volumes and surfaces

Peter Krüger
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Abstract

Exact expressions for ensemble averaged Madelung energies of finite volumes are derived. The extrapolation to the thermodynamic limit converges unconditionally and can be used as a parameter-free real-space summation method of Madelung constants. In the large volume limit, the surface term of the ensemble averaged Madelung energy has a universal form, independent of the crystal structure. The scaling of the Madelung energy with system size provides a simple explanation for the structural phase transition observed in cesium halide clusters.

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BibTeXRIS

Peter Krüger. 2020-03-08. Ensemble averaged Madelung energies of finite volumes and surfaces. https://doi.org/10.1103/physrevb.101.205423

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