Calculation of electrostatic fields in ionic crystals by a Bertaut method

Abstract

A method to calculate the electrostatic field strength in ionic crystals is evaluated according to a model by Bertaut. Formulae for the self potential and the field strength at an ion site are derived. The practical use is demonstrated by calculations of field vectors in TiO2 (rutile, anatase, brookite), idealized hexagonal perovskite, CdJ2, CdCl2,β-SiO2, PbCl2, PbBr2, PbFCl, PbFBr, PbO2, CdFeO3, KCuF3, BaNiO2, CsNiCl3, KFeS2, ZrO2, PbTiO3, AgCuS, Ag2S, CuF2, CuO, MoO3, Cr2O3, K2S2O8, MoO2, VF3, and Pb2O3. For 11 structures the results are compared with those obtained from potential calculations by the Ewald method.