| Issue |
Europhys. Lett.
Volume 33, Number 7, March I 1996
|
|
|---|---|---|
| Page(s) | 551 - 556 | |
| Section | Condensed matter: electronic structure, electrical, magnetic and optical properties | |
| DOI | https://doi.org/10.1209/epl/i1996-00377-0 | |
| Published online | 01 September 2002 | |
Hot electrons and the approach to metallic behaviour in Kx(KCl)1-x
1
FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The
Netherlands
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
Received:
15
December
1995
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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.