Hot electrons and the approach to metallic behaviour in K x (KCl) 1 − x
- 1 March 1996
- journal article
- Published by IOP Publishing in Europhysics Letters
- Vol. 33 (7) , 551-556
- https://doi.org/10.1209/epl/i1996-00377-0
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.Keywords
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