Diffusion Mechanism of Cu Ions in Superionic Conductor CuI: ab initio Molecular-Dynamics Simulation

概要

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The diffusion mechanism of mobile Cu ions in the superionic conductor CuI is studied by means of ab initio molecular-dynamics simulations. The superionic behavior is successfully reproduced by our simulations. Our analyses including the gross populations, the overlap populations and the spatial distribution of electron density reveal that the time evolution of local bonding plays an important role in the high ionic conductivity.
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