Topology of amorphous tetrahedral semiconductors on intermediate lengthscales

Details Topology of amorphous tetrahedral semiconductors on intermediate lengthscales Topology of amorphous tetrahedral semiconductors on intermediate lengthscales

1996-10-28

arxiv.org/abs/cond-mat/9610197v1

Physics

Condensed Matter

Materials Science

4 pages, Latex and 2 postscript figures

Scientific paper

10.1103/PhysRevLett.78.1484

Using the recently-proposed ``activation-relaxation technique'' for optimizing complex structures, we develop a structural model appropriate to a-GaAs which is almost free of odd-membered rings, i.e., wrong bonds, and possesses an almost perfect coordination of four. The model is found to be superior to structures obtained from much more computer-intensive tight-binding or quantum molecular-dynamics simulations. For the elemental system a-Si, where wrong bonds do not exist, the cost in elastic energy for removing odd-membered rings is such that the traditional continuous-random network is appropriate. Our study thus provides, for the first time, direct information on the nature of intermediate-range topology in amorphous tetrahedral semiconductors.

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