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Title: Coupled electron-phonon transport from molecular dynamics with quantum baths
Authors: Lü, J.T. 
Wang, J.-S. 
Issue Date: 2009
Citation: Lü, J.T., Wang, J.-S. (2009). Coupled electron-phonon transport from molecular dynamics with quantum baths. Journal of Physics Condensed Matter 21 (2) : -. ScholarBank@NUS Repository.
Abstract: Based on generalized quantum Langevin equations for the tight-binding wavefunction amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The electron-phonon interactions can be handled with a quasi-classical approximation. Both charge and energy transport and their interplay can be studied. We compare the MD results with those of a fully quantum mechanical nonequilibrium Green's function (NEGF) approach for the electron currents. We find a ballistic to diffusive transition of the electron conduction in one-dimensional chains as the chain length increases. © 2009 IOP Publishing Ltd.
Source Title: Journal of Physics Condensed Matter
ISSN: 09538984
DOI: 10.1088/0953-8984/21/2/025503
Appears in Collections:Staff Publications

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