Ab initio determination of ion-traps in silver-doped chalcogenide glass

Details Ab initio determination of ion-traps in silver-doped chalcogenide glass Ab initio determination of ion-traps in silver-doped chalcogenide glass

2008-11-12

arxiv.org/abs/0811.1982v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

submitted to prb

Scientific paper

10.1103/PhysRevB.79.100201

We present a microscopic picture of silver dynamics in GeSe$_{3}$: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.

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