First-Principles Computations of Electronic Transport

INVITED · S56 · ID: 1851496

Presentations

  • High-throughput screening of electron-phonon interactions and charge transport

    ORAL · Invited

    –

    Publication: Alex M. Ganose, Junsoo Park, Anubhav Jain, The temperature-dependence of carrier mobility is not a reliable indicator of the dominant scattering mechanism, 2023, https://doi.org/10.48550/arXiv.2210.01746

    Presenters

    • Alex Ganose

      Imperial College Ldonon, Imperial College London

    Authors

    • Alex Ganose

      Imperial College Ldonon, Imperial College London

    • Junsoo Park

      NASA Ames Research Center

    • Anubhav Jain

      Lawrence Berkeley National Laboratory

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  • State-of-the-art in first-principles calculations of carrier transport properties in semiconductors: Methods, software, and applications to 3D and 2D materials

    ORAL · Invited

    –

    Publication: [1] "First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials", S. Poncé, W. Li, S. Reichardt, and F. Giustino, Rep. Prog. Phys. 83, 036501 (2020).
    [2] "Electron–phonon physics from first principles using the EPW code", H. Lee, S. Poncé, K. Bushick, S. Hajinazar, J. Lafuente-Bartolome, J. Leveillee, C. Lian, J.-M. Lihm, F. Macheda, H. Mori, H. Paudyal, W. H. Sio, S. Tiwari, M. Zacharias, X. Zhang, N. Bonini, E. Kioupakis, E. R. Margine, and F. Giustino, npj Comput. Mater. 9, 156 (2023).
    [3] "Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials", W.-H. Sio and F. Giustino, Phys. Rev. B 105, 115414 (2022).
    [4] "Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering", J. Leveillee, X. Zhang, E. Kioupakis, and F. Giustino, Phys. Rev. B 107, 125207 (2023).
    [5] "Ab initio self-consistent many-body theory of polarons at all couplings", J. Lafuente-Bartolome, C. Lian, W. H. Sio, I. G. Gurtubay, A. Eiguren, and F. Giustino, Phys. Rev. B 106, 075119 (2022).

    Presenters

    • Feliciano Giustino

      University of Texas at Austin, University of Texas

    Authors

    • Feliciano Giustino

      University of Texas at Austin, University of Texas

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  • Addressing the electronic structure and mobility of materials with Koopmans spectral functionals and automated Wannier functions.

    ORAL · Invited

    –

    Publication: Edward B. Linscott, Nicola Colonna, Riccardo De Gennaro, Ngoc Linh Nguyen, Giovanni Borghi, Andrea Ferretti, Ismaila Dabo, and Nicola Marzari, koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals, https://pubs.acs.org/doi/full/10.1021/acs.jctc.3c00652 (2023).

    Presenters

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut, EPFL, THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut

    Authors

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut, EPFL, THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut

    View abstract →