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Construction of low-energy symmetric Hamiltonians and Hubbard parameters for twisted multilayer systems using ab initio input


Davydov, Arkadiy; Choo, Kenny; Fischer, Mark H; Neupert, Titus (2022). Construction of low-energy symmetric Hamiltonians and Hubbard parameters for twisted multilayer systems using ab initio input. Physical review B, 105(16):165153.

Abstract

A computationally efficient workflow for obtaining the low-energy symmetric tight-binding Hamiltonians for twisted multilayer systems is presented in this work. We apply this scheme to twisted bilayer graphene at the first magic angle. As the initial step, the full-energy tight-binding Hamiltonian is generated by the Slater-Koster model with parameters fitted to ab initio data at larger angles. Then, the low-energy symmetric four-band and 12-band Hamiltonians are constructed using the maximum-localization procedure subjected to crystal- and time-reversal-symmetry constraints. Finally, we compute extended Hubbard parameters for both models within the constrained random phase approximation for screening, which again respect the symmetries. Our workflow, exemplified in this work on twisted bilayer graphene, is straightforwardly transferable to other twisted multilayer materials.

Abstract

A computationally efficient workflow for obtaining the low-energy symmetric tight-binding Hamiltonians for twisted multilayer systems is presented in this work. We apply this scheme to twisted bilayer graphene at the first magic angle. As the initial step, the full-energy tight-binding Hamiltonian is generated by the Slater-Koster model with parameters fitted to ab initio data at larger angles. Then, the low-energy symmetric four-band and 12-band Hamiltonians are constructed using the maximum-localization procedure subjected to crystal- and time-reversal-symmetry constraints. Finally, we compute extended Hubbard parameters for both models within the constrained random phase approximation for screening, which again respect the symmetries. Our workflow, exemplified in this work on twisted bilayer graphene, is straightforwardly transferable to other twisted multilayer materials.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Physics Institute
Dewey Decimal Classification:530 Physics
Scopus Subject Areas:Physical Sciences > Electronic, Optical and Magnetic Materials
Physical Sciences > Condensed Matter Physics
Language:English
Date:28 April 2022
Deposited On:27 Jun 2022 15:07
Last Modified:27 Apr 2024 01:38
Publisher:American Physical Society
ISSN:2469-9950
OA Status:Green
Publisher DOI:https://doi.org/10.1103/physrevb.105.165153
Project Information:
  • : FunderNational Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials
  • : Grant ID
  • : Project Title
  • : FunderSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
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  • Content: Published Version