Atomic topology and radial distribution functions of a-SiNx alloys: ab initio simulations

摘要: Abstract Random structures of amorphous silicon–nitrogen alloys, a-SiNx, are obtained for several values x from 0 to the nearly stoichiometric composition x=1.29, using a new ab initio thermal procedure based on Harris-functional code and periodically continued cells with 64 atoms. Partial radial features reported no experimental counterparts comparison, whereas total distribution functions agree very well few existing experiments. Our average coordination numbers also experiment. These results, being predictive, may stimulate further theoretical studies.