Title of article
On the simple determination of the self-consistent atomic charges and Madelung potentials in ionic crystals
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 ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
4
From page
341
To page
344
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.
Journal title
Chemical Physics Letters
Serial Year
1997
Journal title
Chemical Physics Letters
Record number
1772038
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