Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method

Autor(en)

Manuel Engel, Henrique Miranda, Laurent Chaput, Atsushi Togo, Carla Verdi, Martijn Marsman, Georg Kresse

Abstrakt

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. The data are compared to recent calculations [Miglio, npj Comput. Mater. 6, 167 (2020)2057-396010.1038/s41524-020-00434-z] 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, then equations similar to the ones conventionally used in pseudopotential codes are obtained. If the PAW transformation is used after taking the derivatives, then 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 pseudoversion converges more rapidly with respect to the number of included unoccupied states.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

VASP Software GmbH, Université de Lorraine, National Institute for Materials Science

Journal

Physical Review B

Band

106

ISSN

2469-9950

DOI

https://doi.org/10.1103/PhysRevB.106.094316

Publikationsdatum

09-2022

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie, 103043 Computational Physics, 103018 Materialphysik

ASJC Scopus Sachgebiete

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/2993f519-d281-4331-b58c-0115ca6cc095