Related papers: An $O(N)$ $Ab~initio$ Calculation Scheme for Large…
We report on a double moir\'e system consisting of four graphene layers, where the top and bottom pairs form small-twist-angle bilayer graphene, and the middle interface has a large rotational mismatch. This system shows clear signatures of…
We study the influence of strong spin-orbit interaction on the formation of flat bands in relaxed twisted bilayer WSe$_2$. Flat bands, well separated in energy, emerge at the band edges for twist angles ($\theta$) near 0$^{\circ}$ and…
Moir\'e materials host a wealth of intertwined correlated and topological states of matter, all arising from flat electronic bands with nontrivial quantum geometry. A prominent example is the family of alternating-twist magic-angle graphene…
Moir\'{e} superlattices in twisted bilayer graphene and transition-metal dichalcogenides have emerged as a powerful tool for engineering novel band structures and quantum phases of two-dimensional quantum materials. Here we investigate…
Theory of spin-orbit coupling in bilayer graphene is presented. The electronic band structure of the AB bilayer in the presence of spin-orbit coupling and a transverse electric field is calculated from first-principles using the linearized…
We investigate the physics of photonic band structures of the moir\'e patterns that emerged when overlapping two uni-dimensional (1D) photonic crystal slabs with mismatched periods. The band structure of our system is a result of the…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
Topology and electron interactions are two central themes in modern condensed matter physics. Here we propose graphene based systems where both the band topology and interaction effects can be simply controlled with electric fields. We…
Recent experiments observed fractional Chern insulators (FCI) in twisted bilayer MoTe$_2$ at zero magnetic field, yet even the single-particle model of this material is controversial, leading to unreliable predictions of the experimental…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
In this paper, we compute the band structure of one- and two-dimensional phononic composites using the extended finite element method (X-FEM) on structured higher-order (spectral) finite element meshes. On using partition-of-unity…
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.…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
One of the most remarkable characteristics of topological materials is that they have special surface states, which are determined by the topological properties of their bulk materials. The angle resolved photoemission spectroscopy (ARPES)…
Tailoring electron transfer dynamics across solid-liquid interfaces is fundamental to the interconversion of electrical and chemical energy. Stacking atomically thin layers with a very small azimuthal misorientation to produce moir\'e…
The millimeter sized monolayer and bilayer 2H-MoTe2 single crystal samples are prepared by a new mechanical exfoliation method. Based on such high-quality samples, we report the first direct electronic structure study on them, using…
We report on the energy spectrum of electrons in twisted bilayer graphene (tBLG) obtained by the band-unfolding method in the tight-binding model. We find the band-gap opening at particular points in the reciprocal space, that elucidates…
We show that the electronic structure of the low-energy bands in the small angle-twisted bilayer graphene consists of a series of semi-metallic and topological phases. In particular we are able to prove, using an approximate low-energy…