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  Supercell Wannier functions and a faithful low-energy model for Bernal bilayer graphene

Fischer, A., Klebl, L., Kennes, D. M., & Wehling, T. O. (2024). Supercell Wannier functions and a faithful low-energy model for Bernal bilayer graphene. Physical Review B, 110(20): L201113. doi:10.1103/PhysRevB.110.L201113.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000F-804E-9 Version Permalink: https://hdl.handle.net/21.11116/0000-0010-38E5-D
Genre: Journal Article

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PhysRevB.110.L201113.pdf (Publisher version), 3MB
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Supplemental Material: Supplementary Material (supp.pdf) includes information on (i) the construction of the supercell Hamiltonian from first principles, (ii) supercell Wannierization via single-shot projection, (iii-v) supercell Wannier functions for Bernal Bilayer graphene (iii), monolayer graphene (iv), ABC trilayer graphene (v), (vi) real-space interaction profiles with dual-gate and Ohno screening, (vii) valley as a quantum number in supercell models.; We additionally provide real-space hopping parameters (HR_Nx24.zip) for the Wannier models whose band structure is plotted in Fig. 2(c). They follow a convention similar to Wannier90, i.e., (Rx,Ry,o1,o2,t_real,t_imag).
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https://arxiv.org/abs/2407.02576 (Preprint)
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 Creators:
Fischer, A.1, Author
Klebl, L.2, Author
Kennes, D. M.1, 3, 4, Author           
Wehling, T. O.2, 5, Author
Affiliations:
1Institute for Theory of Statistical Physics, RWTH Aachen University, and JARA , ou_persistent22              
2I. Institute for Theoretical Physics, Universität Hamburg, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
4Center for Free-Electron Laser Science, ou_persistent22              
5The Hamburg Centre for Ultrafast Imaging, ou_persistent22              

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 Abstract: We derive a minimal low-energy model for Bernal bilayer graphene and related rhombohedral graphene multilayers at low electronic densities by constructing Wannier orbitals defined in real-space supercells of the original primitive cell. Starting from an ab initio electronic structure theory comprising the atomic carbon pz orbitals, momentum locality of the Fermi surface pockets around K ,K' is circumvented by back folding the pi bands to the concomitant mini-Brillouin zone of the supercell, reminiscent of their (twisted) moiré counterparts. The supercell Wannier functions reproduce the spectral weight and Berry curvature of the microscopic model and offer an intuitive real-space picture of the emergent physics at low electronic densities being shaped by flavor-polarized wave packets with mesoscopic extent. By projecting an orbital-resolved, dual-gated Coulomb interaction to the effective Wannier basis, we find that the low-energy physics of Bernal bilayer graphene is governed by weak electron-electron interactions. Our study bridges between existing continuum theories and ab initio studies of small Fermi pocket systems such as rhombohedral graphene stacks by providing a symmetric lattice description of their low-energy physics.

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Language(s): eng - English
 Dates: 2024-11-062024-07-082024-11-082024-11-222024-11-15
 Publication Status: Issued
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 Rev. Type: Peer
 Identifiers: arXiv: 2407.02576
DOI: 10.1103/PhysRevB.110.L201113
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Project name : We thank M. T. Bunney, F. Grandi, and J. B. Profe for fruitful discussions. This work was supported by the Excellence Initiative of the German federal and state governments, the Ministry of Innovation of North Rhine-Westphalia and the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation). A.F. and D.M.K. acknowledge funding by the DFG under RTG 1995, within the Priority Program SPP 2244 “2DMP”–443273985. L.K. and T.O.W. greatfully acknowledge support from the DFG through FOR 5249 (QUAST, Project No. 449872909) and SPP 2244 (Project No. 422707584). T.O.W. is supported by the Cluster of Excellence “CUI: Advanced Imaging of Matter” of the DFG (EXC 2056, Project ID 390715994). D.M.K. acknowledges support by the Max Planck-New York City Center for Nonequilibrium Quantum Phenomena. We acknowledge computational resources provided by RWTH Aachen University under Project Nos. rwth1420.
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 110 (20) Sequence Number: L201113 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008