相关论文: Ab initio tight-binding Models for Mono- and Bilay…

The calculated quasiparticle band structure of bulk hexagonal boron nitride using the all-electron GW approximation shows that this compound is an indirect-band-gap semiconductor. The solution of the Bethe-Salpeter equation for the…

We assess the impact of atomistic substrate lattice relaxation schemes in the primary band gap at charge neutrality and the secondary valence band gap of graphene on hexagonal boron nitride (G/h-BN) as a function of twist angle. For zero…

In a groundbreaking experimental advance it was recently shown that by stacking two sheets of graphene atop of each other at a twist angle close to one of the so called "magic angles", an effective two-dimensional correlated system emerges.…

We study the stability and electronic structure of magic-angle twisted bilayer graphene on the hexagonal boron nitride (TBG/BN). Full relaxation has been performed for commensurate supercells of the heterostructures with different twist…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

We perform the first-principles many-body GW and Bethe-Salpeter equation (BSE) calculations on the two-dimensional hexagonal boron nitride (2D-hBN) to explore the effects of opposite atoms on the electronic structure and linear one-photon…

We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach…

We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…

We construct a heavy fermion representation for twisted bilayer graphene (TBG) systems. Two local orbitals (per spin/valley) are analytically found, which are exactly the maximally localized zero modes of the continuum Hamiltonian near the…

Being dispersionless, flat bands on periodic lattices are solely characterized by their macroscopically degenerate eigenstates: compact localized states (CLSs) in real space and Bloch states in reciprocal space. Based on this property, this…

The concept of optically addressable spin states of deep level defects in wide band gap materials is successfully applied for the development of quantum technologies. Recently discovered negatively charged boron vacancy defects (VB) in…

We introduce an interatomic potential for hexagonal boron nitride (hBN) based on the Gaussian approximation potential (GAP) machine learning methodology. The potential is based on a training set of configurations collected from density…

Using the tight-binding model, we report a gap opening in the energy spectrum of the twisted bilayer graphene under the application of pressure, that can be further amplified by the presence of a perpendicular bias voltage. The valley edges…

The recent observation of superconductivity in proximity to an insulating phase in twisted bilayer graphene (TBG) at small `magic' twist angles has been linked to the existence of nearly-flat bands, which make TBG a fresh playground to…

Hexagonal boron nitride (hBN) is an essential component in van der Waals heterostructures as it provides high quality and weakly interacting interfaces that preserve the electronic properties of adjacent materials. While exfoliated flakes…

We study the collective excitation modes of the Chern insulator states in magic-angle twisted bilayer graphene aligned with hexagonal boron nitride (TBG/BN) at odd integer fillings ($\nu$) of the flat bands. For the $1 \times 1$…

Due to atomically thin structure, graphene/hexagonal boron nitride (G/hBN) heterostructures are intensively sensitive to the external mechanical forces and deformations being applied to their lattice structure. In particular, strain can…

In twisted layered materials (t-LMs), an inter-layer rotation can break inversion symmetry and create an interfacial array of staggered out-of-plane polarization due to AB/BA stacking registries. This symmetry breaking can also trigger the…

A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic…

Rhombohedral graphene (rG) aligned with hexagonal boron nitride (hBN) has been shown to host flat bands that stabilize various strongly correlated quantum phases, including Mott insulators, integer, and fractional quantum anomalous Hall…