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

Horsfield, AP; Bowler, DR; Fisher, AJ; (2004) Open-boundary Ehrenfest molecular dynamics: towards a model of current induced heating in nanowires. J PHYS-CONDENS MAT , 16 (7) L65 - L72. 10.1088/0953-8984/16/7/L03.

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Abstract

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.

Type:Article
Title:Open-boundary Ehrenfest molecular dynamics: towards a model of current induced heating in nanowires
DOI:10.1088/0953-8984/16/7/L03
Keywords:TIGHT-BINDING, CONDUCTANCE, RESISTANCE
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Physics and Astronomy

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