Related papers: Electronic Structure Theory of Strained Two-Dimens…
By utilizing a multi-orbital periodic Anderson model with parameters obtained from \textit{ab initio} band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that…
We have investigated the effect of twisting on electronic band structure, effective mass and carrier mobilities of three prototypes of AGNRs (N=6, 7 & 8) using Density functional theory combined with Deformation potential theory and…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
The exploration of quantum phenomena in complex materials such as moir\'e superlattices is limited by the O(N^3) scaling of conventional electronic structure methods. Here we introduce a high-performance tight-binding framework that reduces…
When two sheets of graphene stack in a twisted bilayer graphene (tBLG) configuration, the resulting constrained overlap between interplanar 2p orbitals produce angle-tunable electronic absorption resonances. Using a novel combination of…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between…
Moir\'e heterostructures consisting of transition metal dichalcogenide (TMD) hetero- and homobilayers have emerged as a promising material platform to study correlated electronic states. Optical signatures of strong correlations in the form…
In this article, we report the electronic band structures of hexagonal bilayer systems, specifically, rotated graphene-graphene and boron nitride-boron nitride bilayers, by introducing an angle between the layers and forming new periodic…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
The recent observed anomalous Hall effect in magic angle twisted bilayer graphene (TBG) aligned to hexagonal boron nitride (hBN) and unconventional ferroelectricity in Bernal bilayer graphene sandwiched by hBN present a new platform to tune…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
Several numerical studies have shown that the electronic properties of twisted bilayers of graphene (TBLG) and transition metal dichalcogenides (TMDs) are tunable by strain engineering of the stacking layers. In particular, the flatness of…
When two-dimensional atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals can start influencing each others electronic properties. Of particular interest is the situation when the…
We investigate the electronic structure of graphene on a series of 2D hexagonal nitride insulators hXN, X = B, Al, and Ga, with DFT calculations. A symmetry-based model Hamiltonian is employed to extract orbital parameters and spin-orbit…
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…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
We consider a model Hamiltonian for a dimer including all the electronic one- and two-body terms consistent with a single orbital per site, a free Einstein phonon term, and an electron-phonon coupling of the Holstein type. The bare…
Van der Waals heterostructures employing graphene and hexagonal boron nitride (hBN) crystals have emerged as a promising platform for plasmonics thanks to the tunability of their collective modes with carrier density and record values for…