Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems

Abstract

Silicon nitride is a bulk and a coating material exhibiting excellent mechanical properties. We present a transferable reduced tight-binding (TB) model for the silicon nitride system, developed within the framework of coarse graining the electronic structure from density-functional theory (DFT) to tight binding (TB) to bond-order potentials (BOPs). The TB bond integrals are obtained directly from mixed-basis DFT projections of wave functions onto a minimal basis of atom-centered orbitals. This approach reduces the number of overall parameters to be fitted. Furthermore, applying the reduced TB approximation automatically leads to a single $\ensuremath{\sigma}$ bond order that contributes to the bond energy. DFT binding energies of ground state and metastable crystal structures are used as the benchmark to which the TB repulsive parameters are fitted. The quality of the TB models is demonstrated by comparing their predictions for the binding energies, heats of formation, elastic constants, and defect energies with DFT and experimental values.