{\it Ab initio} Simulation of Silver Transport in Ge_xSe_1-x: Ag

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dc.creatorTafen, De Nyago
dc.creatorDrabold, D. A.
dc.creatorMitkova, M.
dc.date2005-06-18
dc.date.accessioned2026-07-07T03:05:41Z
dc.date.available2026-07-07T03:05:41Z
dc.descriptionIn this paper, we present models of Ge-Se glasses heavily doped with Ag obtained from {\it ab initio} simulation and study the dynamics of the network with an emphasis on the motion of Ag$^+$ ions. The models are analyzed with partial pair correlation functions, static structure factors and novel wavelet techniques. The electronic properties are characterized by the electronic density of states and analysis of specific electronic eigenstates. As Ag content increases, the optical band gap increases. Ag diffusion is observed directly from thermal simulation. The most diffusive Ag$^+$ ions move preferentially through low density regions of the network and the existence of well-defined trapping centers is confirmed. Preliminary information about temperature dependence of trapping and release is provided.
dc.description12 Figures, Accepted for Phys. Rev. B
dc.identifierhttps://arxiv.org/abs/cond-mat/0506471
dc.identifierhttp://arxiv.org/abs/cond-mat/0506471
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/26542
dc.subjectDisordered Systems and Neural Networks
dc.subjectMaterials Science
dc.title{\it Ab initio} Simulation of Silver Transport in Ge_xSe_1-x: Ag
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