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