Related papers: Ab initio quantum embedding description of magic a…
We benchmark the recently proposed projection method [Phys. Rev. B 111, 205133 (2025)] for magic-angle twisted bilayer graphene (MATBG) across various symmetry-breaking phases at charge neutrality. The flat-band projected solutions agree…
At a discrete set of magic angles, twisted bilayer graphene has been shown to host extraordinarily flat bands, correlated insulating states, unconventional superconductivity, and distinct Landau level degeneracies. In this work, we design a…
Magic-angle twisted bilayer graphene (MA-TBG) exhibits intriguing quantum phase transitions triggered by enhanced electron-electron interactions when its flat-bands are partially filled. However, the phases themselves and their connection…
We study the atomic and electronic structures of the commensurate double moir\'{e} superlattices in fully relaxed twisted bilayer graphene (TBG) nearly aligned with the hexagonal boron nitride (BN). The single-particle effective Hamiltonian…
We investigate the Twisted Bilayer Graphene (TBG) model to obtain an analytic understanding of its energetics and wavefunctions needed for many-body calculations. We provide an approximation scheme which first elucidates why the BM…
We provide a systematic real space derivation of the continuum Hamiltonian for a graphene bilayer starting from a microscopic lattice theory, allowing for an arbitrary inhomogeneous smooth lattice deformation, including a twist. Two…
We present electronic structure calculations of twisted double bilayer graphene (TDBG): A tetralayer graphene structure composed of two AB-stacked graphene bilayers with a relative rotation angle between them. Using first-principles…
The flat bands of magic-angle twisted bilayer graphene (MATBG) host strongly-correlated electronic phases such as correlated insulators, superconductors and a strange-metal state. The latter state, believed to be key for understanding the…
We characterize gap-opening mechanisms in the topological heavy fermion (THF) model of magic-angle twisted bilayer graphene (MATBG), with and without electron-phonon coupling, using dynamical mean-field theory (DMFT) with the numerical…
We report the first electronic compressibility measurements of magic-angle twisted bilayer graphene. The evolution of the compressibility with carrier density offers insights into the interaction-driven ground state that have not been…
Recent experiments on magic-angle twisted bilayer graphene have discovered correlated insulating behavior and superconductivity at a fractional filling of an isolated narrow band. In this paper we show that magic-angle bilayer graphene…
We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…
Correlated insulators and superconductivity have been observed in "magic-angle" twisted bilayer graphene, when the nearly flat bands close to neutrality are partially filled. While a momentum-space continuum model accurately describes these…
We provide a formal derivation of a reduced model for twisted bilayer graphene (TBG) from Density Functional Theory. Our derivation is based on a variational approximation of the TBG Kohn-Sham Hamiltonian and asymptotic limit techniques. In…
We present here a Hofstadter's butterfly spectrum for the magic angle twisted bilayer graphene obtained using an ab initio based multi-million atom tight-binding model. We incorporate a hexagonal boron nitride substrate and out-of-plane…
We implement a self-consistent Hartree-Fock approximation based on a microscopic model in real space, which allows us to consider the interplay between the Hubbard and the extended Coulomb interaction in twisted bilayer graphene at the…
Evidence of flat-band magnetism and half-metallicity in compressed twisted bilayer graphene is provided with first-principles calculations. We show that dynamic band-structure engineering in twisted bilayer graphene is possible by…
The discovery of flat-bands in magic-angle twisted bilayer graphene has underscored the potential of moire engineering for correlated states, but such phases are notoriously difficult to realize and highly fragile against perturbations.…
Adsorbate engineering offers a seemingly simple approach to tailor spin-orbit interactions in atomically thin materials and thus to unlock the much sought-after topological insulating phases in two dimensions. However, the observation of an…
Motivated by recent experiments probing the wavefunctions of magic-angle twisted bilayer graphene (tBLG), we perform large-scale first-principles calculations of tBLG with full atomic relaxation across a wide range of twist angles down to…