Advances in ab initio calculations of electron-phonon couplings
Max Planck Quantum Matter Seminar
- Date: Apr 1, 2021
- Time: 04:00 PM - 05:00 PM (Local Time Germany)
- 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 . 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  and its application to the calculation of the temperature-dependent carrier mobility in semiconductors such as GaN and Ga2O3 . 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 , and I will discuss initial applications to ionic insulators. I will close with a discussion of new directions and opportunities in this area.
 F. Giustino, Rev. Mod. Phys. 89, 015003 (2017).
 S. Ponce, W. Li, S. Reichardt, and F. Giustino, Rep. Prog. Phys. 83, 036501 (2020).
 S. Ponce, D. Jena, and F. Giustino, Phys. Rev. Lett. 123, 096602 (2019).
 W. H. Sio, C. Verdi, S. Poncé, and F. Giustino, Phys. Rev. Lett. 122, 246403 (2019).