ELECTRONIC STRUCTURE AND CHEMICAL BONDING IN SUPERHARD cp-BC2N

Abstract

Band spectrum, full and deformational electronic densities, atomic charges of superhard compound BC2N in a chalcopyrite structure have been calculated in terms of first principles density functional theory. A partial composition of the valence band has been analysed. There are some competing minima within the band bottom, the absolute minimum location depending on the calculation code applied (PWscf or CRYSTAL09), which does not allow cp-BC2N to be a direct band crystal or indirect band one. The nature of full and deformational density contours is of ionic-covalent type of the chemical bonding and the C-N bond appears to be stronger than that of B-C.

Keywords

• chalcopyrite, superhard, electronic structure, bc2n, chemical bonding