SurfaceScience21 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 78: Poster Session VI: 2D Materials: Electronic structure, excitations, etc. II

O 78.4: Poster

Mittwoch, 3. März 2021, 13:30–15:30, P

Four- and twelve-band low-energy symmetric Hamiltonians and Hubbard parameters for twisted bilayer graphene using ab-initio input — •Arkadiy Davydov, Kenny Choo, Mark H. Fischer, and Arkadiy Davydov — Department of Physics, University of Zurich, Winterthurerstrasse 190, 8057 Zurich (Switzerland)

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 relevant data and results of this work are freely available via an online repository. The workflow is straightforwardly transferable to other twisted multi-layer materials.