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 restrictions for the application of this algorithm. The lattice self-potentials for distinct ion positions and the Madelung constant were computed for a wide variety of ionic crystals. The simulation was carried out using the conventional 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 presented in this paper is more appropriate to study structural phase transitions. (C) 2000 Elsevier Science B.V. All rights reserved.