Related papers: An $O(N)$ $Ab~initio$ Calculation Scheme for Large…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
We investigate the Twisted Bilayer Graphene (TBG) model to obtain an analytic understanding of its energetics and wavefunctions needed for many-body calculations. We provide an approximation scheme which first elucidates why the BM…
We use temperature-dependent resistivity in small-angle twisted double bilayer graphene to measure bandwidths and gaps of the bands. This electron-hole asymmetric system has one set of non-dispersing bands that splits into two flat bands…
Unfolding of a supercell band structure into a primitive Brillouin zone is important for understanding implications of structural distortions, disorder, defects, solid solutions on materials electronic structure. Necessity of the band…
In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…
Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and…
Small-twist-angle bilayer graphene supports strongly correlated insulating states and superconductivity. Twisted few-layer graphene systems are likely to open up new directions for strong correlation physics in moir\'e superlattices. We…
Flat-band in twisted graphene bilayer has garnered widespread attention, and whether flat-bands can be realized in carbon monolayer is an interesting topic worth exploring in condensed matter physics. In this work, we demonstrate that,…
Two-dimensional semiconducting moir\'e materials have emerged as a highly tunable platform for exploring novel quantum phenomena. Recently, tMoTe2 has attracted significant attentions due to the observation of the long-sought fractional…
Twisted bilayer transition metal dichalcogenides, such as MoTe$_2$, provide a versatile platform for exploring correlated topological phases. This work investigates the interplay of perpendicular magnetic and electric fields in tuning the…
Atomically thin materials offer multiple opportunities for layer-by-layer control of their electronic properties. While monolayer graphene (MLG) is a zero-gap system, Bernal-stacked bilayer graphene (BLG) acquires a finite band gap when the…
We analyze the orbital magnetic susceptibility from the band structure of twisted bilayer graphene. Close to charge neutrality, the out-of-plane susceptibility inherits the strong diamagnetic response from graphene. Increasing the doping, a…
The structure of LiMoS2 has been experimentally determined for the first time. The approach of atomic pair distribution function (PDF) analysis was used because of the lack of well defined Bragg peaks due to the short structural coherence…
Recent exploration of the commensurate structure in the turbostratic double layer graphene shows that the large angle twisting can be treated by the decrease of the effective velocity within the energy spectra of the single layer graphene.…
Stacking two atomic crystals with a twist between their crystal axes produces moir\'e potentials that modify the electronic properties. Here we show that double moir\'e potentials generated by superposing three atomic crystals create a new…
Moir\'e superlattice in twisted bilayer graphene has been proven to be a versatile platform for exploring exotic quantum phases. Extensive investigations have been invoked focusing on the zero-magnetic-field phase diagram at the magic twist…
Band engineering in twisted bilayers of the five generic two-dimensional Bravais networks is demonstrated. We first derive symmetry-based constraints on the interlayer coupling, which helps us to predict and understand the shape of the…
We have performed an in situ angle-resolved photoemission spectroscopy (ARPES) on single-crystal surfaces of La$_{0.6}$Sr$_{0.4}$MnO$_{3}$ (LSMO) thin films grown on SrTiO$_{3}$ (001) substrates by laser molecular beam epitaxy, and…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
The bandstructure was calculated by the full-potential linearized augmented plane wave method. The result reveals two important insights to the novel second harmonic generation (SHG) of alpha-phase lithium iodate ($\alpha-LiIO_{3}$)…