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.

Europhys. Lett.

Silvestrelli, P. L., Alavi, A., Parrinello, M., & Frenkel, D. (1996). Hot electrons and the approach to metallic behaviour in Kx(KCl)1-x. Europhys. Lett., 33, 551–556.