Abstract
Hypothetical crystals GeSiC2, Ge2SiC, and GeSi2C with an ordered arrangement of Ge, Si, and C atoms in the cationic and anionic sublattices of the chalcopyrite crystal structure are studied using the density functional theory. Lattice parameters of equilibrium states are obtained by geometry optimization of the crystals, stability of these states is established. Energy band structures, densities of states, and distribution maps of valence electron charges are obtained. The features of chemical bonding associated with different occupations of cationic and anionic sublattices by Ge, Si, and C atoms in the chalcopyrite structure are revealed.
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