Related papers: An $O(N)$ $Ab~initio$ Calculation Scheme for Large…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
We studied electronic band structure and topological property of a topological insulator thin film under a moir\'e superlattice potential to search for two-dimensional (2D) $\mathbb Z_2$ non-trivial isolated mini-bands. To model this…
The stacking order and twist angle provide abundant opportunities for engineering band structures of two-dimensional materials, including the formation of moire bands, flat bands, and topologically nontrivial bands. The inversion symmetry…
We present a low-energy model describing the reconstruction of the electronic spectrum in twisted bilayers of honeycomb crystals with broken sublattice symmetry. The resulting moir\'e patterns are classified into two families with different…
In heterostructures consisting of atomically thin crystals layered on top of one another, lattice mismatch or rotation between the layers results in long-wavelength moir\'e superlattices. These moir\'e patterns can drive significant band…
Stacking geometry in multilayer graphene (MLG) provides an interesting degree of freedom to engineer its electronic structure near the Fermi level, wherein the linear bands in single layer graphene could retain or evolve into parabolic or…
Twisted graphene bilayers show a complex electronic structure, further modified by interaction effects. The main features can be obtained from effective models, which make use a few phenomenological parameters. We analyze the influence of…
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…
In recent years twisted bi-layers of 2D materials became very popular in the field due to the possibility to totally change their electronic properties by simple rotation. At the same time, in the wide field of photonic crystals, this idea…
Massive on-shell operator matrix elements and self-energy diagrams with outer gluon lines are calculated analytically at $O(\alpha_s^2)$, using Mellin-Barnes integrals and representations through generalized hypergeometric functions. This…
The Bistritzer-MacDonald continuum model (BM model) describes the low-energy moir\'e bands for twisted bilayer graphene (TBG) at small twist angles. We derive a generalized continuum model for TBG near any commensurate twist angle, which is…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…
High mobility single and few-layer graphene sheets are in many ways attractive as nanoelectronic circuit hosts but lack energy gaps, which are essential to the operation of field-effect transistors. One of the methods used to create gaps in…
Moir\'e patterns, typically formed by overlaying two layers of two-dimensional materials, exhibit an effective long-range periodicity that depends on the short-range periodicity of each layer and their spatial misalignment. Here, we study…
Atomically thin van der Waals materials stacked with an interlayer twist have proven to be an excellent platform towards achieving gate-tunable correlated phenomena linked to the formation of flat electronic bands. In this work we…
We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal space (qLDOS) and the fully unfolded band structure. This…
In this paper we study the topology of the bands of a plasmonic crystal composed of graphene and of a metallic grating. Firstly, we derive a Kronig-Penney type of equation for the plasmonic bands as function of the Bloch wavevector and…
We study the effects of heterostrain on moir\'e bands in twisted bilayer graphene and bilayer transition metal dichalcogenide (TMD) systems. For bilayer graphene with twist angle near $1^\circ$, we show that heterostrain significantly…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
We propose a new method to compute band structures of dispersive photonic crystals. It can treat arbitrarily frequency-dependent, lossy or lossless materials. The band structure problem is first formulated as the eigenvalue problem of an…