We developed an empirical potential for interactions between Si and N to describe silicon nitride systems using the Tersoff functional form. The fitting parameters were found using a set of ab initio and experimental results of the crystalline phase. Using this empirical model, we explored the structural properties of amorphous silicon nitride through Monte Carlo simulations, and compared them to available experimental data. The good description of the $a-{\mathrm{SiN}}_x$ system for a wide range of nitrogen contents $\mathrm{}(0<x<\mathrm{}1.5\mathrm{})\mathrm{}$ shows the reliability of this model.

• Received 25 February 1998

DOI:https://doi.org/10.1103/PhysRevB.58.8323