Role of sublattices in the formation of the electronic structure and chemical bonding in a Zn2SiO4 crystal with a defect chalcopyrite lattice
Y. M. Basalaev, S. A. Marinova
Keywords: density functional, sublattice method, chalcopyrite
Pages: 41-44
Abstract
The effect of sublattices on the electronic structure of Zn2SiO4 crystals is ab initio studied from the first principles calculations at the density functional theory level. Based on the analysis of band spectra and sublattices the different role of Zn and Si cations in the formation of the valence band structure is determined, which is due to the crystal structure and atomic interactions in SiO4 and ZnO4 cationic tetrahedra.
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