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

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 Fröhlich 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.

arXiv commentAdded pseudopotential information; revised Sec. II B to avoid possible misconceptions; revised discussion in Sec. III A; added diamond calculation with harder pseudopotential; corrected ZPR comparisons for AlSb and GaP due to inconsistent band-gap transitions; conclusion unchanged

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