Related papers: Relaxation Effects in Twisted Bilayer Graphene: a …
Magic-angle twisted bilayer graphene (MATBG) is notable as a highly tunable platform for investigating strongly correlated phenomena such as high-$T_c$ superconductivity and quantum spin liquids, due to easy control of doping level through…
Materials with flat electronic bands often exhibit exotic quantum phenomena owing to strong correlations. Remarkably, an isolated low-energy flat band can be induced in bilayer graphene by simply rotating the layers to 1.1$^{\circ}$,…
The interplay between interlayer van der Waals interaction and intralayer lattice distortion can lead to structural reconstruction in slightly twisted bilayer graphene (TBG) with the twist angle being smaller than a characteristic angle…
The interlayer energy of the twisting bilayer graphene is investigated by the molecular mechanics method using both the registry-dependent potential and the Lennard-Jones potential. Both potentials show that the interlayer energy is…
Twisted bilayer graphene (TBG) is known for exhibiting highly correlated phases at magic angles due to the emergence of flat bands that enhance electron-electron interactions. In the TBG chiral model, electronic wave function properties…
A basis is derived from elastic plate theory that quantifies equilibrium and dynamic deformation and electron diffraction patterns of twisted bilayer graphene (TBG). The basis is derived by solving in-plane and out-of-plane normal modes of…
The diverse and intriguing phenomena observed in twisted bilayer systems, such as graphene and transition metal dichalcogenides, prompted new questions about the emergent effects that they may host. However, the practical challenge of…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
We present a tight-binding calculation of a twisted bilayer graphene at magic angle $\theta\sim 1.08^\circ$, allowing for full, in- and out-of-plane, relaxation of the atomic positions. The resulting band structure displays as usual four…
Twisted bilayer systems with discrete magic angles, such as twisted bilayer graphene featuring moir\'{e} superlattices, provide a versatile platform for exploring novel physical properties. Here, we discover a class of superflat bands in…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
Twisted graphene multilayers exhibit strongly correlated insulating states and superconductivity due to the presence of ultraflat bands near the charge neutral point. In this paper, the response of ultraflat bands to lattice relaxation and…
In this work, we present a theoretical research on the lattice relaxations, phonon properties, and relaxed electronic structures in magic-angle twisted bilayer graphene (TBG). We construct a continuum elastic model in order to study the…
We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Theoretical and experimental studies have verified the existence of ``magic angles'' in twisted bilayer graphene, where the twist between layers gives rise to flat bands and consequently highly correlated phases. Narrow bands can also exist…
Electron interactions in quantum materials fundamentally shape their energy bands and, with them, the material's most intriguing quantum phases. Magic angle twisted bilayer graphene (MATBG) has emerged as a model system, where flat bands…
We present a theoretical study of the local optical conductivity, plasmon spectra, and thermoelectric properties of twisted bilayer graphene (TBG) at different filling factors and twist angles $\theta$. Our calculations are based on the…
We present a numerical study of three-layer graphene heterostructures in which the layers are twisted by the magic angle ($\sim$1.1$^\circ$) or by $\sim$$30^\circ$ to form a graphene quasicrystal. The heterostacks are described using…
We address the intrinsic polarisation and screening of external electric field in a broad range of ordered and twisted configurations of multilayer graphene, using an ab initio approach combining density functional theory and the Wannier…