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HL: Fachverband Halbleiterphysik

HL 28: Focus Session: Heat transport at the nanoscale: theory meets experiment

HL 28.1: Hauptvortrag

Mittwoch, 20. März 2024, 09:30–10:00, EW 203

Green-Kubo lattice dynamics approach to thermal transport in strongly anharmonic materials — •Ivana Savić — King’s College London, UK

Over the last 15 years, there has been a great progress in the development of theoretical and computational tools to describe lattice thermal conductivity in realistic materials from first principles. Standard approaches are based on the phonon Boltzmann transport equation and a perturbative description of phonon-phonon interactions, including only third order anharmonicity. As a result, they are appropriate only for weakly anharmonic materials. In this talk, I will present a new method to simulate lattice thermal transport in strongly anharmonic materials, based on the Green-Kubo formalism and a non-perturbative treatment of phonon-phonon interactions [1]. I will also present the application of this method to understand the lattice thermal conductivity of a well-known thermoelectric material, GeTe, near the ferroelectric phase transition.

[1] D. Dangic, O. Hellman, S. Fahy, and I. Savic, npj Comp. Mater. 7, 57 (2021)

Keywords: lattice thermal transport; strong anharmonicity; phase transitions; thermoelectric materials