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

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Kennes,  D. M.
Institute for Theory of Statistical Physics, RWTH Aachen University, and JARA ;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

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PhysRevB.110.L201113.pdf
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Citation

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.


Cite as: https://hdl.handle.net/21.11116/0000-000F-804E-9
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.