English

Effect of propagator renormalization on the band gap of insulating solids

Materials Science 2019-08-07 v2 Strongly Correlated Electrons

Abstract

We present momentum-resolved spectral functions and band gaps from bare and self-consistent second-order perturbation theory for insulating periodic solids. We establish that, for systems with large gap sizes, both bare and self-consistent perturbation theory yield reasonable gaps. However, smaller gap sizes require a self-consistent adjustment of the propagator. In contrast to results obtained within a quasiparticle formalism used on top of bare second-order perturbation theory, no unphysical behavior of the band gap is observed. Our implementation of a fully self-consistent, PhiPhi-derivable, and thermodynamically consistent finite-temperature diagrammatic perturbation theory forms a framework on which embedding theories such as the dynamical mean-field theory and self-energy embedding theories can be implemented.

Keywords

Cite

@article{arxiv.1812.07027,
  title  = {Effect of propagator renormalization on the band gap of insulating solids},
  author = {Sergei Iskakov and Alexander A. Rusakov and Dominika Zgid and Emanuel Gull},
  journal= {arXiv preprint arXiv:1812.07027},
  year   = {2019}
}

Comments

8 pages, 5 figures, 3 table