Feliciano Giustino, UT Austin, Progress in First-Principles Calculations of Electron-Phonon Couplings

Zoom Details

Seminar
2:00 pm - 3:00 pm

Zoom Link:https://ucsb.zoom.us/j/88627556829?pwd=RThNMnByNHFuYjFpenI0YkxDUWdnZz09

Meeting ID: 886 2755 6829 and Password: qfSeminar

Speaker

Feliciano Giustino
Chair of Quantum Materials Engineering
UT Austin

Bio

Feliciano Giustino is the W. A. Tex Moncrief Chair in Quantum Materials Engineering and Professor of Physics at the University of Texas, Austin. He earned his Ph.D. in Physics at the Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland, and held a post-doctoral appointment at the University of California, Berkeley. Prior to joining the University of Texas he spent over a decade at the University of Oxford as Professor of Materials Science, and one year at Cornell University as the Mary Shepard B. Upson Visiting Professor in Engineering. He is the recipient of a Leverhulme Research Leadership Award and a Fellow of the American Physical Society. Giustino specializes in electronic structure theory, high-performance computing, and the atomic-scale design of advanced materials using quantum mechanics. He is author of 130+ scientific publications and one book on density-functional theory published by Oxford University Press. He initiated the open-source software project EPW for ab initio calculations of electron-phonon interactions, which is regularly used by research groups around the world.

Abstract

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).