Strong renormalization of the electronic band gap due to lattice polarization in the GW formalism

Abstract

The self-consistent GW band gaps are known to be significantly overestimated. We show that this overestimation is, to a large extent, due to the neglect of the contribution of the lattice polarization to the screening of the electron-electron interaction. To solve this problem, we derive within the GW formalism a generalized plasmon-pole model that accounts for lattice polarization. The resulting GW self-energy is used to calculate the band structures of a set of binary semiconductors and insulators. The lattice contribution always decreases the band gap. The shrinkage increases with the size of the longitudinal-transverse optical splitting and it can represent more than 15% of the band gap in highly polar compounds, reducing the band-gap percentage error by a factor of three.

Accepted for publication in Phys. Rev. Lett

References in corpus (2)

• Quasiparticle and Optical Properties of Rutile and Anatase TiO${}_2$
• GW quasiparticle bandgaps of anatase TiO2 starting from DFT+U

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