Density-functional based tight-binding calculations on zinc–blende type BC2N-crystals

Abstract The ternary system B–C–N has attracted considerable attention in recent years, as a result of potentially interesting properties of the phases in this system. A non-self-consistent, ab initio based tight-binding molecular-dynamics method, has been used to investigate the stability, structural and electronic properties of BC 2 N-crystals with zinc–blende structure. We investigate cubic crystals with different BN–C 2 stacking sequences in the [100] direction. The competition between structural stress and chemical bond strength can be seen as crucial for the formation of real ternary crystalline structures or a segregation into two cubic phases: diamond and c -BN.