Related papers: An $O(N)$ $Ab~initio$ Calculation Scheme for Large…
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 atomically thin two-dimensional (2D) materials are layered they often form incommensurate non-crystalline structures that exhibit long-period moir{\' e} patterns when examined by scanning probes. In this paper we present an approach…
Topological flat bands at the Fermi level offer a promising platform to study a variety of intriguing correlated phase of matter. Here we present band engineering in the twisted orbital-active bilayers with spin-orbit coupling. The symmetry…
Moir\'e systems featuring flat electronic bands exhibit a vast landscape of emergent exotic quantum states, making them one of the resourceful platforms in condensed matter physics in recent times. Tuning these systems via twist angle and…
We generalize the continuum model for Moir\'e structures made from twisted graphene layers, in order to include lattice relaxation and the formation of channels at very small (marginal) twist angles. We show that a precise description of…
Unlike the spin-1/2 fermions, the Lieb and Dice lattices both host triply-degenerate low-energy excitations. Here, we discuss Moir\'e structures involving twisted bilayers of these lattices, which are shown to exhibit a tunable number of…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
Two-dimensional (2D) layered materials, demonstrating significantly different properties from their bulk counterparts, offer a materials platform with potential applications from energy to information processing devices. Although some…
We extend previous work applying elementary matrix mechanics to one-dimensional periodic arrays (to generate energy bands) to two-dimensional arrays. We generate band structures for the square lattice "2D Kronig-Penney model" (square…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
The electronic band structure of graphene in the presence of spin-orbit coupling and transverse electric field is investigated from first principles using the linearized augmented plane-wave method. The spin-orbit coupling opens a gap at…
We report on the theoretical electronic spectra of twisted phosphorene bilayers exhibiting moir\'e patterns, as computed by means of a continuous approximation to the moir\'e superlattice Hamiltonian. Our model is constructed by…
Exotic phases of matter emerge from the interplay between strong electron interactions and non-trivial topology. Owing to their lack of dispersion at the single-particle level, systems harboring flat bands are excellent testbeds for…
We propose a highly efficient and accurate numerical scheme named Truncated Atomic Plane Wave (TAPW) method to determine the subband structure of Twisted Bilayer Graphene (TBG) inspired by BM model. Our method utilizes real space…
The interplay of topological characteristics in real space and reciprocal space can lead to the emergence of unconventional topological phases. In this Letter, we implement a novel mechanism for generating higher-Chern flat bands on the…
We study the electronic properties of twisted bilayers graphene in the tight-binding approximation. The interlayer hopping amplitude is modeled by a function, which depends not only on the distance between two carbon atoms, but also on the…
Twisting bilayers of two-dimensional topological insulators has the potential to create unique quantum states of matter. Here, we successfully synthesized a twisted bilayer of germanene on Ge2Pt(101) with a 21.8$^o$ degrees twist angle,…
Moir\'e superlattices created by the twisted stacking of two-dimensional crystalline monolayers can host electronic bands with flat energy dispersion in which interaction among electrons is strongly enhanced. These superlattices can also…
An accurate description of the low-energy electronic bands in twisted bilayer graphene (tBLG) is of great interest due to their relation to correlated electron phases, such as superconductivity and Mott-insulator behavior at half-filling.…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…