Coupled electron-phonon transport from first principles

ORAL

Abstract

The development of predictive theoretical descriptions of coupled charge and heat conduction in solids is essential to our fundamental understanding of the underlying microscopic processes controlling the transport phenomena. Here, we discuss our first principles theoretical/computational approach to exploring the regime in crystalline materials where the mutual interactions between electrons and phonons dominate thermoelectric transport behavior. Calculations are performed using the elphbolt code [1]. Results for selected materials will be presented.

[1] Protik, N. H., Li, C., Pruneda, M., Broido, D. and Ordejón, P., 2021. elphbolt: An ab initio solver for the coupled electron-phonon Boltzmann transport equations. arXiv preprint arXiv:2109.08547.

*D. B. and C. L were supported by the grant DE-SC0021071 funded by the U.S. Department of Energy, Office of Science.NHP and PO were funded by EC through H2020-NMBP-TO-IND project GA n. 814487 (INTERSECT), Spanish MICIU, AEI and EU FEDER (Grant No. PGC2018-096955-B-C43), and Generalitat de Catalunya (Grant No. 2017SGR1506). NHP and PO also acknowledge the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ICN2 is supported by the Severo Ochoa program from Spanish MINECO (Grant No. SEV-2017-0706) and the CERCA Program of Generalitat de Catalunya.

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Publication: [1] Protik, N. H., Li, C., Pruneda, M., Broido, D. and Ordejón, P., 2021. elphbolt: An ab initio solver for the coupled electron-phonon Boltzmann transport equations. arXiv preprint arXiv:2109.08547.

Presenters

  • Chunhua Li

    • Boston College

Authors

  • Chunhua Li

    • Boston College

  • Nakib H Protik

    • Catalan Institute of Nanoscience and Nanotechnology (ICN2)

  • Pablo Ordejon

    • ICN2 Barcelona
    • Catalan Institute of Nanoscience and Nanotechnology (ICN2)

  • David A Broido

    • Boston College