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Open-boundary Ehrenfest molecular dynamics: towards a model of current induced heating in nanowires

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Andrew P Horsfield1, D R Bowler1,2 and A J Fisher1,2

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LETTER TO THE EDITOR

We present a time-dependent method based on the single-particle electron density matrix that allows the electronic and ionic degrees of freedom to be modelled within the Ehrenfest approximation in the presence of open boundaries. We describe a practical implementation using tight binding, and use it to investigate steady-state conduction through a single-atom device and to perform molecular dynamics. We find that in the Ehrenfest approximation an electric current allows both ionic heating and cooling to take place, depending on the bias.


PACS

85.65.+h Molecular electronic devices

85.35.Kt Nanotube devices

Subjects

Electronics and devices

Nanoscale science and low-D systems

Dates

Issue 7 (25 February 2004)

Received 22 January 2004

Published 6 February 2004



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