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SYES: Symposium Advances in Ab-Initio Electronic Structure Theory of Time-Dependent and Non-Equilibrium Phenomena

SYES 1: Advances in Ab-Initio Electronic Structure Theory of Time-Dependent and Non-Equilibrium Phenomena

SYES 1.2: Hauptvortrag

Dienstag, 19. März 2024, 10:00–10:30, H 0105

Probing the transport of the interacting electron-phonon system self-consistently and ab initio — •Nakib Protik — Institut für Physik, Humboldt-Universität zu Berlin, Berlin, Germany

In the materials where phonons and the charge carriers coexist and interact with each other, the transport of one system induces the transport of the other. This is known as the mutual electron-phonon drag. In order to capture the dragful charge, heat, and thermoelectric transport in such materials, the kinetic equations of both types of quasiparticles have to be solved self-consistently. While the formal structure of the coupled kinetic equations has been known since 1930 [1], it is only recently that a fully ab initio, coupled electron-phonon Boltzmann transport formalism, called elphbolt [2], has been developed. This has opened the avenue for the parameters-free and in silico probing of the dragful transport. In this talk, I will outline the theoretical and computational underpinnings of the elphbolt framework and how it can be used for predicting and explaining the various transport phenomena in materials. I will discuss some of the new developments in the project along with possible future research directions.

[1] Peierls, R. Zur Theorie der elektrischen und thermischen Leitfähigkeit von Metallen. Ann. Phys. 396, 121-148 (1930).

[2] Protik, N.H., Li, C., Pruneda, M. et al. The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations. npj Comput Mater 8, 28 (2022).

Keywords: phonon drag; electron drag; Boltzmann transport; ab initio; electron-phonon coupling