Tight-binding study of structure and vibrations of amorphous silicon

Details Tight-binding study of structure and vibrations of amorphous silicon Tight-binding study of structure and vibrations of amorphous silicon

2004-05-14

arxiv.org/abs/cond-mat/0405327v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.70.165201

We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the Stillinger-Weber empirical potential that correlates with a much noted error in the radial distribution function associated with that potential. We also find that the intrinsic first peak of the radial distribution function is asymmetric, contrary to usual assumptions made in the analysis of diffraction data. We use our results for the normal mode frequencies and polarization vectors to obtain the zero-point broadening effect on the radial distribution function, enabling us to directly compare theory and a high resolution x-ray diffraction experiment.

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