Nonequilibrium Green's function method for thermal transport in junctions.
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 using a generalized Langevin heat bath. We find that nonlinearity suppresses thermal transport even at moderately high temperatures.
Center for Computational Science and Engineering, and Department of Physics, National University of Singapore, Singapore 117542, USA.
Jian-Sheng
JS
Wang
Nan
N
Zeng
Jian
J
Wang
Chee Kwan
CK
Gan