Many-body Green's function approach to lattice thermal transport

نویسندگان

چکیده

Recent progress in understanding thermal transport complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge between overlapping phonon bands (i.e., with energy differences smaller than their broadenings). These processes have recently been described different ways, relying on Wigner or Green-Kubo formalism, leading to apparently results, question definition heat-current operator. Here, we implement a full quantum approach based Kubo formula, elucidating analogies and introduced formulations, extending description overdamped regime atomic vibrations, where quasiparticle picture breaks down. We rely first-principles calculations ultralow conductivity compare numerically obtained within aforementioned approaches, showing that at least are negligible for practical applications.

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ژورنال

عنوان ژورنال: Physical review

سال: 2022

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.106.024312