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Journal of Structural Chemistry

2009 year, number 6

Role of Sublattices in the Formation of the Chemical Bond in Ion-Covalent Crystals

Y. M. Basalaev, A. S. Poplavnoi
Keywords: sublattice method, density functional, chalcopyrite
Pages: 1229-1232


Crystals of ZnGeAs2 and AgGaTe2 are used as examples to show the results of applying the sublattice method. The latter enables one to visualize the formation of valence band structure, electron density and chemical bond as a result of interactions between the atoms in various sublattices of the crystal.