In this work we employ the GW approximation in the framework of the SternheimerGW method to investigate the effects of many-body corrections to the band structures and Fermi surfaces of bulk and monolayer NbS2. For the bulk system, we find that the inclusion of these many-body effects leads to important changes in the band structure, especially in the low-energy regime around the Fermi level, and that our calculations are in good agreement with recent ARPES measurements. In the case of a free-standing monolayer NbS2, we observe a strong increase of the screened Coulomb interaction and the quasiparticle corrections as compared to bulk. In this case we also perform calculations to include the effect of screening by a substrate. We report in detail the results of our convergence tests and computational parameters, to serve as a solid basis for future studies.
@article{arxiv.1807.08955,
title = {Quasiparticle $GW$ band structures and Fermi surfaces of bulk and monolayer NbS$_2$},
author = {Christoph Heil and Martin Schlipf and Feliciano Giustino},
journal= {arXiv preprint arXiv:1807.08955},
year = {2018}
}