Simulation of ionic crystals and calculation of electrostatic potentials

By assuming complete ionicity, an efficient algorithm was performed for the evaluation of the electrostatic interactions. There are no symmetry restri ctions for the application of this algorithm. The lattice self-potentials f or distinct ion positions and the Madelung constant were computed for a wid e variety of ionic crystals. The simulation was carried out using the conve ntional Ewald method. This work highlights the significance of the Coulomb potential in lattice effects and the existence of differences in potentials for complicated compounds. Finally, we remark that the general framework p resented in this paper is more appropriate to study structural phase transi tions. (C) 2000 Elsevier Science B.V. All rights reserved.