Dynamic properties and structure formation of boron and carbon nitrides

Abstract We present a density-function-based non-orthogonal tight-binding scheme for molecular dynamics simulations of complex boron and carbon nitride systems. We describe the equilibrium configurations of various molecules, including their interaction with hydrogen, and determine the energetic stability of the known crystalline phases. As a first application we calculate the vibrational densities of states of the most stable phases. To address further theoretical studies of the formation of cubic boron nitride (c-BN) we investigate the reconstruction behavior of c-BN (100) and (111) surfaces. Furthermore, we verify the stability of the interface between hexagonal and cubic BN, in support of experimental findings, and discuss the implications for c-BN nulceation.