We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22 % hydrogen were constructed. Starting from a random configuration, using physically relevant constraints, {\it ab initio} interactions and the experimental static structure factor, we construct realistic models of hydrogenated amorphous silicon. Our models confirm the presence of a high frequency localized band in the vibrational density of states due to Si-H vibration that has been observed in a recent vibrational transient grating measurements on plasma enhanced chemical vapor deposited films of hydrogenated amorphous silicon.
@article{arxiv.0709.1451,
title = {Experimentally Constrained Molecular Relaxation: The case of hydrogenated amorphous silicon},
author = {Parthapratim Biswas and Raymond Atta-Fynn and David A. Drabold},
journal= {arXiv preprint arXiv:0709.1451},
year = {2009}
}