Horsfield, AP and Bowler, DR and Fisher, AJ and Todorov, TN and Montgomery, MJ (2004) Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics. J PHYS-CONDENS MAT , 16 (21) 3609 - 3622. 10.1088/0953-8984/16/21/010.
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Modelling Joule heating is a difficult problem because of the need to introduce correct correlations between the motions of the ions and the electrons. In this paper we analyse three different models of current induced heating (a purely classical model, a fully quantum model and a hybrid model in which the electrons are treated quantum mechanically and the atoms are treated classically). We find that all three models allow for both heating and cooling processes in the presence of a current, and furthermore the purely classical and purely quantum models show remarkable agreement in the limit of high biases. However, the hybrid model in the Ehrenfest approximation tends to suppress heating. Analysis of the equations of motion reveals that this is a consequence of two things: the electrons are being treated as a continuous fluid and the atoms cannot undergo quantum fluctuations. A means for correcting this is suggested.
|Title:||Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics|
|Keywords:||ATOMIC-SCALE CONDUCTORS, MOLECULAR-DYNAMICS, TIGHT-BINDING, PHOTODISSOCIATION, RECOMBINATION, TRANSITIONS, SIMULATION, FORCES|
|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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