The approach to the metallic phase of molten K-x(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.
Hot electrons and the approach to metallic behaviour in K-x(KCl)(1-x)
SILVESTRELLI, PIER LUIGI;
1996
Abstract
The approach to the metallic phase of molten K-x(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.File in questo prodotto:
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