Correlated electron-phonon transport from molecular dynamics with quantum baths

Details Correlated electron-phonon transport from molecular dynamics with quantum baths Correlated electron-phonon transport from molecular dynamics with quantum baths

2008-03-04

arxiv.org/abs/0803.0368v2

J. Phys.: Condens. Matter, {21}, 025503 (2009)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

expanded version, fig.2 was corrected

Scientific paper

10.1088/0953-8984/21/2/025503

Based on generalized quantum Langevin equations for the tight-binding wave function 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 that 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.

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