Phonon scattering rates data for silicon and HgTe

DOI

<p>Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials.<br>These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors correlating the motion of n atoms, or equivalently encoding n-phonon scattering processes in momentum space. <br>Here, we introduce a tensor decomposition to efficiently compress n-IFCs for arbitrary order n. <br>Using tensor learning, we find optimal low-rank approximations of n-IFCs by solving the resulting optimization problem. <br>Our approach reveals the inherent low dimensionality of phonon-phonon interactions and allows compression of the 3 and 4-IFC tensors by factors of up to 10^3-10^4 while retaining high accuracy in calculations of phonon scattering rates and thermal conductivity. <br>Calculations of thermal conductivity using the compressed n-IFCs achieve a speed-up by nearly three orders of magnitude with >98% accuracy relative to the reference uncompressed solution. These calculations include both 3- and 4-phonon scattering and are shown for a diverse range of materials (Si, HgTe, MgO, TiNiSn and monoclinic ZrO<sub>2</sub>).  <br>In addition to accelerating state-of-the-art thermal transport calculations, the method shown here paves the way for modeling strongly anharmonic materials and higher-order phonon interactions.</p> <p>This data contains the phonon scattering rates data with full and compressed phonon-phonon interactions. The data corresponds to Figure 3 in the paper and includes information on the phonon scattering rates for two materials: silicon and HgTe.</p> <p> </p>

Identifier
DOI https://doi.org/10.24435/materialscloud:a4-qz
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:9e-rj
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:3ennk-7qq54
Provenance
Creator Luo, Yao; Mangtani, Dhruv; Peng, Shiyu; Yao, Jia; Kliavinek, Sergei; Bernardi, Marco
Publisher Materials Cloud
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip
Discipline Materials Science and Engineering