Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

HL: Fachverband Halbleiterphysik

HL 23: Transport Properties

HL 23.2: Vortrag

Mittwoch, 11. März 2026, 09:45–10:00, POT/0051

Comparing thermal conductivity predictions from open source phonon transport solvers — •Sally Issa, Martí Raya-Moreno, and Nakib H. Protik — Humboldt-Universität zu Berlin, Germany

Phonon transport continues to be an active field of research, both for probing materials physics and developing applications for thermoelectricity and thermal management. Due to their parameter-free nature, ab initio approaches are one of the preferred means for solving the phonon transport problem, offering excellent predictive capabilities, especially for novel materials. Over the last decade, the workflow combining density functional theory (DFT) and the Peierls Boltzmann transport equation (BTE) has gained popularity. Indeed, practitioners in the field have several publicly available BTE code packages to choose from, for example, ShengBTE, AlmaBTE, phonop3py, elphbolt, Phoebe, etc., that use this workflow. Nevertheless, the doubt regarding the comparability of these different codes still remains. At present, a detailed comparative study is missing in the literature. In this work, we fill this gap and carry out a comparison of the phonon thermal conductivity predicted by various codes. For a fair comparison, we use the same DFT generated interatomic force constants from the Alma database [1] for all considered codes. We carefully check the convergence of the thermal conductivity with respect to the wave vector mesh density and compare the results over a range of temperature points.

[1] ALMA database: https://almabte.bitbucket.io/database/

Keywords: Phonon Boltzmann transport equation; lattice thermal conductivity; open source codes