Related papers: An $O(N)$ $Ab~initio$ Calculation Scheme for Large…
The electric structure of twisted bilayer GeSe, which shows a rectangular moir\'{e} pattern, is analyzed using a $\bm{k}\cdot\bm{p}$ type effective continuum model. The effective model is constructed on the basis of the the local…
Two-dimensional moir\'e materials offer a powerful, twist-tunable platform for engineering electronic bands and correlations, though most studies to date have focused on small twist angles where flat bands arise from symmetry-pinned…
Nearly aligned graphene on hexagonal boron nitride (G/BN) can be accurately modeled by a Dirac Hamiltonian perturbed by smoothly varying moir\'e pattern pseudospin fields. Here, we present the moir\'e-band model of G/BN for arbitrary small…
We introduce BinPo, an open-source Python code to compute electronic properties of two-dimensional electron systems. Its usage is focused on the ABO$_3$ perovskite structure based systems, such as SrTiO$_3$ and KTaO$_3$, because of their…
We investigate theoretically the interplay between the effects of a perpendicular electric field and incommensurability at the interface on the electronic properties of a heterostructure of bilayer graphene and a semiconducting substrate…
In this study, we experimentally investigate the photonic dispersion in one-dimensional moir\'e structures formed by stacking two photonic crystal slabs with slightly different periods, separated by a carefully controlled subwavelength…
The novel physics of twisted bilayer graphene has motivated extensive studies of magic-angle flat bands hosted by moir\'e structures in electronic, photonic and acoustic systems. On the other hand, bound states in the continuum (BICs) have…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
Ultraflat bands in twisted bilayers of two-dimensional materials have potential to host strong correlations, including the Mott-insulating phase at half-filling of the band. Using first principles density functional theory calculations, we…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the…
We experimentally investigate the band structures of chirally twisted triple bilayer graphene. The new kind of moir\'e structure, formed by three pieces of helically stacked Bernal bilayer graphene, has flat bands at charge neutral point…
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…
The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…
We calculate the electronic structure in quasiperiodic double-moir\'e systems of graphene sandwiched by hexagonal boron nitride, and identify the topological invariants of energy gaps. We find that the electronic spectrum contains a number…
Moir\'e materials provide a highly tunable environment for the realization of band structures with engineered physical properties. Specifically, moir\'e structures with Fermi surface flat bands - a synthetic environment for the realization…
Topological flat bands in two-dimensional (2D) moir\'e materials have emerged as promising platforms for exploring the interplay between topology and correlation effects. However, realistic calculations of moir\'e band topology using…
Moire superlattices in twisted bilayer graphene (TBG) and its derived structures can host exotic correlated quantum phenomena because the narrow moire flat minibands in those systems effectively enhance the electron-electron interaction.…
Stacking two-dimensional (2D) layered materials offers a powerful platform to engineer electronic and magnetic states. In general, the resulting states, such as Moir\'e magnetism, have a periodicity at the length scale of the Moir\'e unit…
Reduced Bloch mode expansion is presented for fast periodic media band structure calculations. The expansion employs a natural basis composed of a selected reduced set of Bloch eigenfunctions. The reduced basis is selected within the…