Title: On the simple determination of the self-consistent atomic charges and Madelung potentials in ionic crystals
Authors: Chibotaru, Liviu ×
Gorinchoi, NN
Solonenko, AO
Shlyapnikov, VA
Cimpoesu, F #
Issue Date: 8-Aug-1997
Publisher: Elsevier
Series Title: Chemical Physics Letters vol:274 issue:4 pages:341-344
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-T-c, copper oxides and mixed valence crystals. (C) 1997 Published by Elsevier Science B.V.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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