The simulation of general polar boundaries

We show that there is a general method for quenching the macroscopic dipole that is found when a stack of planes is set up along a polar direction. We therefore show how simulations of these polar interfaces can be performed. We also show that there is a category of polar interface that cannot be stabilised in any simple way that both quenches the dipole and is chemically reasonable. We illustrate the method by calculating the energies of a number of boundaries in spinel. (C) 1999 Elsevier Science B.V. All rights reserved.