Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method

TL;DR

This study calculates the zero-point renormalization of the band gap in various solids using the PAW method, incorporating long-range electrostatic effects and comparing different computational approaches.

Contribution

It introduces a detailed evaluation of electron-phonon interactions within the PAW framework, comparing two variants of the method and validating results against recent data.

Findings

Good agreement with previous calculations.

Both PAW variants produce similar ZPR values.

Pseudo version converges faster with unoccupied states.

Abstract

We evaluate the zero-point renormalization (ZPR) due to electron-phonon interactions of 28 solids using the projector-augmented-wave (PAW) method. The calculations cover diamond, many zincblende semiconductors, rock-salt and wurtzite oxides, as well as silicate and titania. Particular care is taken to include long-range electrostatic interactions via a generalized Fr\"ohlich model, as discussed in Phys. Rev. Lett. 115, 176401 (2015) and Phys. Rev. B 92, 054307 (2015). The data are compared to recent calculations, npj Computational Materials 6, 167 (2020), and generally very good agreement is found. We discuss in detail the evaluation of the electron-phonon matrix elements within the PAW method. We show that two distinct versions can be obtained depending on when the atomic derivatives are taken. If the PAW transformation is applied before taking derivatives with respect to the ionic positions, equations similar to the ones conventionally used in pseudopotential codes are obtained. If the PAW transformation is used after taking the derivatives, the full-potential spirit is largely maintained. We show that both variants yield very similar ZPRs for selected materials when the rigid-ion approximation is employed. In practice, we find however that the pseudo version converges more rapidly with respect to the number of included unoccupied states.