Dynamics of an atomic switch computed by first-principles molecular dynamics

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Abstract
We report theoretical investigation of the dynamics of a structure containing two perpendicular chains of silicon atoms. This structure is shown to operate as a bistable switch with the switching element being one single atom. The dynamical properties of the structure are computed with a first-principles molecular-dynamics method in the framework of the density-functional theory and the Car-Parrinello method. The switching speed of the structure is found to be in the range of the silicon bulk phonon frequency for displacements of the switching atom as large as 1 nm.