Hot electrons and the approach to metallic behaviour in Kx(KCl)1-x
FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The
2 Atomistic Simulation Group, School of Mathematics and Physics, The Queen's University - Belfast BT7 1NN, Northern Ireland, UK
3 Max-Planck-Institut für Festkörperforschung, Heisembergstr. 1, 70569 Stuttgart, Germany
Accepted: 11 January 1996
The approach to the metallic phase of molten 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.
PACS: 71.30.+h – Metal-insulator transitions / 61.20.Ja – Computer simulation / 65.50.+m – Thermodynamic properties and entropy
© EDP Sciences, 1996