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

The ternary system B-C-N has attracted considerable attention in recent yea rs, as a result of potentially interesting properties of the phases in this system. A non-self-consistent, ab initio based tight-binding molecular-dyn amics method, has been used to investigate the stability, structural and el ectronic properties of BC2N-crystals with zinc-blende structure. We investi gate cubic crystals with different BN-C, stacking sequences in the [100] di rection. The competition between structural stress and chemical bond streng th can be seen as crucial for the formation of real ternary crystalline str uctures or a segregation into two cubic phases: diamond and c-BN. (C) 1998 Elsevier Science S.A. All rights reserved.