Advances in ab initio calculations of electron-phonon couplings

MPSD Seminar

  • Date: Apr 1, 2021
  • Time: 16:00 - 17:00
  • Speaker: Feliciano Giustino
  • Oden Institute and Department of Physics, The University of Texas at Austin
  • Location: online via Zoom
  • Host: Hannes Huebener

First-principles calculations of electron-phonon interactions are becoming an increasingly popular tool for the study of functional materials at finite temperature. As a result, several new techniques have been developed during the past decade to address a broad array of properties and phenomena, ranging from superconductivity to light-matter interactions [1]. In this talk I will outline the basic concepts of electron-phonon calculations from first principles, and I will illustrate recent examples of such calculations. The first example will be about carrier transport in semiconductors. Here I will outline the Boltzmann transport formalism [2] and its application to the calculation of the temperature-dependent carrier mobility in semiconductors such as GaN and Ga2O3 [3]. The second example will be about self-trapped polarons. Here I will describe a recently-developed formalism for calculating large and small polarons on the same footing [4], and I will discuss initial applications to ionic insulators. I will close with a discussion of new directions and opportunities in this area.

[1] F. Giustino, Rev. Mod. Phys. 89, 015003 (2017).
[2] S. Ponce, W. Li, S. Reichardt, and F. Giustino, Rep. Prog. Phys. 83, 036501 (2020).
[3] S. Ponce, D. Jena, and F. Giustino, Phys. Rev. Lett. 123, 096602 (2019).
[4] W. H. Sio, C. Verdi, S. Poncé, and F. Giustino, Phys. Rev. Lett. 122, 246403 (2019).

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