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Hot electrons and the approach to metallic behavior in Kx(KCl)1-x

By P.L. Silvestrelli, A. Alavi, M. Parrinello and D. Frenkel

Abstract

The approach to the metallic phase of molten Kx(KCl)1-x mixtures is studied using ab initio molecular dynamics based on finite-temperature density functional theory. The finite electronic temperature is found to result in new and unexpected effects. In particular, we observe a thermally induced lowering of the predicted DC conductivity, which greatly improves the agreement with the experiment, and a widening of the HOMO-LUMO energy gap. We expect that these are genuinely new physical effects which could be observed also in other systems

Topics: Scheikunde
Year: 1996
OAI identifier: oai:dspace.library.uu.nl:1874/10402
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