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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2018

Anharmonic phonon-phonon scattering modeling of three-dimensional atomistic transport: An efficient quantum treatment

Résumé

We propose an original method to quantum mechanically treat anharmonic interactions in the atomistic non-equilibrium Green’s function (NEGF) simulation of phonon transport. We demonstrate that the so-called lowest order approximation (LOA), implemented through a rescaling technique and analytically continued by means of the Pad´e approximants, can be used to accurately model a third-order anharmonicity. Although the paper focuses on a specific self-energy, the method is applicable to a very wide class of physical interactions. We apply this approach to the simulation of the anharmonic phonon transport in realistic Si and Ge nanowires with uniform or discontinuous cross-section. The effect of increasing the temperature above 300 K is also investigated. In all the considered cases, we were able to obtain a good agreement with the routinely adopted self-consistent Born approximation (SCBA), at a remarkably lower computational cost. In the more complicated case of temperatures much higher than the room temperature, we found that the first-order Richardson extrapolation applied to the sequence of the Pad´e approximants N-1/N results in a significant acceleration of the convergence.
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Dates et versions

hal-02331932 , version 1 (14-01-2022)

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Y. Lee, M. Bescond, D. Logoteta, N. Cavassilas, M. Lannoo, et al.. Anharmonic phonon-phonon scattering modeling of three-dimensional atomistic transport: An efficient quantum treatment. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2018, 97 (20), pp.205447. ⟨10.1103/PhysRevB.97.205447⟩. ⟨hal-02331932⟩
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