On the simple determination of the self-consistent atomic charges and Madelung potentials in ionic crystals

On the simple determination of the self-consistent atomic charges and Madelung potentials in ionic crystals

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...

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Veröffentlicht in:Chemical Physics Letters 1997-08, Vol.274 (4), p.341-344
Hauptverfasser: Chibotaru, Liviu, Gorinchoi, N.N, Solonenko, A.O, Shlyapnikov, V.A, Cimpoesu, F
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Sprache:eng
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Zusammenfassung: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.
ISSN:0009-2614