Atomic structure of amorphous SiN: combining Car-Parrinello and Born-Oppenheimer first-principles molecular dynamics

Achille Lambrecht, Carlo Massobrio, Mauro Boero +2

First-principles molecular dynamics is employed to describe the atomic structure of amorphous SiN, a non-stoichiometric compound belonging to the Si${}_x$N${}_y$ family. To produce t…