Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 52: Focus Session: Electron-Phonon Interactions I

O 52.4: Vortrag

Mittwoch, 3. April 2019, 11:30–11:45, H15

Temperature-dependent optical spectra and band structures using the ZG-configuration — •Marios Zacharias and Feliciano Giustino — Department of Materials, University of Oxford, Oxford

Typical calculations of the optoelectronic properties of solids are performed by describing the nuclei as classical particles clamped to their crystallographic positions. This approximation inevitably misses the quantum zero-point motion and thermal effects, as well as phonon-assisted optical processes [1]. Recently we developed a new methodology to incorporate these effects in electronic structure calculations by describing the electron-phonon interaction via the Zacharias-Giustino (ZG)-configuration [2]. In this talk I will show the theory behind this one-shot method, and I will demonstrate how it can be derived rigorously from the Williams-Lax theory of temperature-dependent electronic transitions [3] in conjunction with the harmonic approximation. I will discuss some recent examples of calculations that have been performed using the ZG-configuration, including temperature-dependent band structures and optical spectra of indirect and direct band gap semiconductors. This method holds promise for high-throughput calculations of any property at finite temperature that can be described by the Fermi’s Golden rule.

[1] F. Giustino, Rev. Mod. Phys. 89, 015003 (2017).

[2] M. Zacharias, and F. Giustino, Phys. Rev. B 89, 075125 (2016).

[3] M. Zacharias, C. E. Patrick, and F. Giustino, Phys. Rev. Lett. 115, 177401 (2015).