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Abstract
The local-density approximation of the density functional theory is used to study MCN2 crystals (M = Be, Mg, Ca, Zn, Cd, Hg) simulated in the chalcopyrite structure; their equilibrium lattice parameters are determined, the band structure and the density of states are calculated, the maps of deformation charge density distribution of valence electrons are obtained. The role of cations M in the formation of chemical bonds and the structure of valence bands of MCN2 crystals is revealed.
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