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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)

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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