Four- and twelve-band low-energy symmetric Hamiltonians and Hubbard parameters for twisted bilayer graphene using ab-initio input

DOI

A computationally efficient workflow for obtaining low-energy tight-binding Hamiltonians for twisted bilayer graphene, obeying both crystal and time-reversal symmetries is presented in this work. The Hamiltonians at the first magic angle are generated using the Slater-Koster approach with parameters obtained by a fit to ab-initio data at larger angles. Low-energy symmetric four-band and twelve-band Hamiltonians are constructed using the Wannier90 software. The advantage of our scheme is that the low-energy Hamiltonians are purely real and are obtained with the maximum-localization procedure to reduce the spread of the basis functions. Finally, we compute extended Hubbard parameters for both models within the constrained random phase approximation (cRPA) for screening, which again respect the symmetries. The workflow is straightforwardly transferable to other twisted multi-layer materials.

Identifier
DOI https://doi.org/10.24435/materialscloud:y6-dy
Related Identifier https://doi.org/10.1103/PhysRevB.105.165153
Related Identifier https://doi.org/10.48550/arXiv.2012.12942
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:q4-nv
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:680
Provenance
Creator Davydov, Arkadiy; Choo, Kenny; Fischer, Mark H.; Neupert, Titus
Publisher Materials Cloud
Contributor Davydov, Arkadiy; Choo, Kenny; Fischer, Mark H.; Neupert, Titus
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode; License addendum
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/markdown
Discipline Materials Science and Engineering