Density-functional-based construction of transferable nonorthogonal tight-binding potentials for B, N, BN, BH, and NH

Abstract

We present a non-self-consistent density-functional based construction of nonorthogonal tight-binding (TB) matrix elements for B, N, BN, BH, and NH within the framework of the linear combination of atomic orbitals formalism using the local-density approximation. Despite the simplicity of the scheme considering only two-center Hamiltonian integrals and overlap matrix elements, the method has been proven to be sufficiently accurate and transferable to all scale BN(H) structures from small clusters and molecules to crystalline solids and solid surfaces. The calculation of forces is straightforward and allows an application of the method to molecular-dynamics simulations of structure formation in complex boron nitride systems. \textcopyright{} 1996 The American Physical Society.