Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines
Abstract
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space along the recently introduced thermal lines. Using the approximation, the temperature dependence of the direct gaps of diamond, silicon, lithium fluoride, magnesium oxide, and titanium dioxide is calculated. Within the proposed formalism, a single calculation at each temperature of interest is sufficient to obtain results of the same accuracy as in alternative, more expensive methods. It is shown that many-body contributions beyond semi-local density functional theory modify the electron-phonon coupling strength by almost % in diamond, silicon, and titanium dioxide, but by less than % in lithium flouride and magnesium oxide. The results reveal a complex picture regarding the validity of semi-local functionals for the description of electron-phonon coupling.
Keywords
Cite
@article{arxiv.1603.00551,
title = {Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines},
author = {Bartomeu Monserrat},
journal= {arXiv preprint arXiv:1603.00551},
year = {2016}
}
Comments
7 pages, 4 figures, and Supplemental Material