Advances in ab initio calculations of electron-phonon couplings
- Datum: 01.04.2021
- Uhrzeit: 16:00 - 17:00
- Vortragender: Feliciano Giustino
- Oden Institute and Department of Physics, The University of Texas at Austin
- Ort: online via Zoom
- Gastgeber: 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.
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