Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

DOI

The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronic-structure methods. We compare specifically the performance of state-of-the-art GW calculations with nonempirical hybrid functionals. For the latter, we fix the free parameters either through the dielectric response of the material or through enforcing Koopmans' condition to localized states. The various approaches yield consistent band gaps, in good agreement with available experimental references. Furthermore, we discuss the critical aspects of each approach that underlie the band-gap predictions.

Identifier
DOI https://doi.org/10.24435/materialscloud:6j-5p
Related Identifier https://doi.org/10.1103/PhysRevResearch.3.023182
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:bs-wn
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:901
Provenance
Creator Bischoff, Thomas; Reshetnyak, Igor; Pasquarello, Alfredo
Publisher Materials Cloud
Contributor Bischoff, Thomas; Reshetnyak, Igor; Pasquarello, Alfredo
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/markdown; application/zip; text/plain; application/octet-stream
Discipline Materials Science and Engineering