Electrostatic potential at an ionic crystal surface
- 1 March 1986
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 57 (4) , 793-807
- https://doi.org/10.1080/00268978600100571
Abstract
A geometry for simulation of polar surfaces of ionic crystals is described. The simulation cells form a two-dimensional periodic array with one side bounded by the polar surface of a large piece of rigid ionic crystal. To simulate a polar surface in this way, the surface must carry excess charge to ensure that the cells are a model of the surface of a piece of crystal in bulk thermodynamic equilibrium. The electrostatic energy of the simulation cells is presented as a sum of convergent two dimensional lattice sums. The cancellation of divergences implicit in this energy because of the excess charge distributions is described in detail.Keywords
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