Ab initio calculation of Hall mobility in semiconductors

ORAL

Abstract

In this talk, we will probe the accuracy limit of ab initio calculations of drift [1] and Hall [2] carrier mobilities that relies on the electron-phonon coupling, within the framework of the Boltzmann transport equation [3] for 10 semiconductors.
In particular, we consider the effect of spin-orbit coupling, optimal Wigner-Seitz cell construction, dynamical quadrupoles, iterative solution of the Boltzmann transport equation as well as the self-energy relaxation time approximation.

These calculations require extremely fine sampling of the Brillouin Zone which is made possible at an affordable computational cost through the use of efficient Fourier-Wannier interpolation of the electron-phonon matrix elements as implemented in the EPW code (https://epw-code.org).

References:
[1] S. Poncé, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
[2] F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
[3] S. Poncé, W. Li, S. Reichardt, and F. Giustino, Rep. Prog. Phys. 83, 036501 (2020)

*S.P. acknowledge support from the European Unions Horizon 2020 Research and Innovation Programme, under the Marie Sklodowska-Curie Grant Agreement SELPH2D No. 839217.

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Presenters

  • Samuel Ponce

    • Institute of Materials, École Polytechnique Fédérale de Lausanne
    • Ecole Polytechnique Federale de Lausanne

Authors

  • Samuel Ponce

    • Institute of Materials, École Polytechnique Fédérale de Lausanne
    • Ecole Polytechnique Federale de Lausanne

  • Francesco Macheda

    • Department of Physics, King’s College London

  • Elena R Margine

    • Department of Physics, Applied Physics and Astronomy, Binghamton University-SUNY
    • Department of Physics, Applied Physics, and Astronomy, Binghamton University-SUNY
    • Department of Physics, Applied Physics and Astronomy, Binghamton University-SUNY – Binghamton, NY13902, USA
    • Department of Physics, Binghamton University-SUNY

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • Materials Engineering, EPFL
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  • Nicola Bonini

    • Kings College London
    • Department of Physics, King’s College London

  • Feliciano Giustino

    • Physics, University of Texas at Austin
    • University of Texas at Austin
    • Oden Institute for Computational Engineering and Sciences, University of Texas at Austin
    • Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences
    • Oden Institute, University of Texas at Austin
    • Department of Materials, University of Oxford
    • Department of Physics, University of Texas at Austin
    • ODEN Institute for Computational Engineering and Sciences, University of Texas at Austin