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Nonequilibrium Green's function method for thermal transport in junctions

Jian-Sheng Wang·Nan Zeng·Jian Wang·Chee Kwan Gan
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Abstract

We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are derived. A self-consistent mean-field theory is proposed. Computational procedures are discussed. The method is applied to a number of systems including one-dimensional chains, a benzene ring junction, and carbon nanotubes. Mean-field calculations of the Fermi-Pasta-Ulam model are compared with classical molecular dynamics simulations. We find that nonlinearity suppresses thermal transport even at moderately high temperatures.

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Jian-Sheng Wang, Nan Zeng, Jian Wang, Chee Kwan Gan. 2007-01-09. Nonequilibrium Green's function method for thermal transport in junctions. https://doi.org/10.1103/physreve.75.061128

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