SUBLATTICE EFFECT ON THE FORMATION OF THE BAND STRUCTURE OF CRYSTALS WITH THE CHALCOPYRITE LATTICE: B<sub>2</sub>CN, BC<sub>2</sub>N, BCN<sub>2</sub>
Three possible models of the ordered arrangement of B, C, and N atoms in chalcopyrite sublattices are considered. Crystal lattice parameters are obtained from the first principles, band spectra are calculated, and the role of B, C, and N atoms in the formation of chemical bonds and the valence band in the B2CN, BC2N, and BCN2 crystals is revealed.