Author/Authors :
Chibotaru، نويسنده , , L.F. and Gorinchoi، نويسنده , , N.N. and Solonenko، نويسنده , , A.O. and Shlyapnikov، نويسنده , , V.A. and Cimpoesu، نويسنده , , F.، نويسنده ,
Abstract :
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-Tc copper oxides and mixed valence crystals.
