Electron-phonon coupling in semiconductors within the GW approximation

Author(s)
Ferenc Karsai, Manuel Engel, Georg Kresse, Espen Flage-Larsen
Abstract

The magnitude of the renormalization of the band gaps due to zero-point motions of the lattice is calculated for 18 semiconductors, including diamond and silicon. This particular collection of semiconductors constitute a wide range of band gaps and atomic masses. The renormalized electronic structures are obtained using stochastic methods to sample the displacement related to the vibrations in the lattice. Specifically, a recently developed one-shot method is utilized where only a single calculation is needed to get similar results as the one obtained by standard Monte-Carlo sampling. In addition, a fast real-space GW method is employed and the effects of G(0)W(0) corrections on the renormalization are also investigated. We find that the band-gap renormalizations inversely depend on the mass of the constituting ions, and that for the majority of investigated compounds the G o W o corrections to the renormalization are very small and thus not significant.

Organisation(s)
Computational Materials Physics
External organisation(s)
SINTEF Mat Phys
Journal
New Journal of Physics
Volume
20
No. of pages
13
ISSN
1367-2630
DOI
https://doi.org/10.1088/1367-2630/aaf53f
Publication date
12-2018
Peer reviewed
Yes
Austrian Fields of Science 2012
Materials physics, Quantum field theory
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/electronphonon-coupling-in-semiconductors-within-the-gw-approximation(90d42419-be61-4479-a287-80cad010e421).html