Chemical Physics Letters vol:274 issue:4 pages:341-344
A simple method for the self-consistent calculation of the atomic charges and Madelung potentials in ionic crystals is suggested. The method is based on electronegativity equalization and permits the obtaining of good charge distributions. Test calculations are carried out for a number of structures like cubic perovskites, high-T-c, copper oxides and mixed valence crystals. (C) 1997 Published by Elsevier Science B.V.