Ab initio determination of ion-traps in silver-doped chalcogenide glass
Disordered Systems and Neural Networks
2009-11-13 v1 Materials Science
Abstract
We present a microscopic picture of silver dynamics in GeSe:Ag glass obtained from {\it ab initio} simulation. The dynamics of Ag is explored at two temperatures, 300K and 700K. In the relaxed network, Ag occupies bond centers between suitably separated host sites. At 700K, Ag motion proceeds via a trapping-release dynamics, between "super traps" or cages consisting of multiple bond-center sites in a small volume. Our work offers a first principles identification of trapping centers invoked in current theories, with a description of their properties. We compute the charge state of the Ag in the network, and show that it is neutral if weakly bonded and Ag if in a trapping center.
Keywords
Cite
@article{arxiv.0811.1982,
title = {Ab initio determination of ion-traps in silver-doped chalcogenide glass},
author = {I. Chaudhuri and F. Inam and D. A. Drabold},
journal= {arXiv preprint arXiv:0811.1982},
year = {2009}
}
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submitted to prb