相关论文: Four-band tight-binding model of TiSiCO-family mon…

We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly…

Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…

The TiSiCO-family monolayer $X_2Y$CO$_2$($X$=Ti, Zr, Hf; $Y$=Si, Ge) is a two-dimensional second-order topological insulator with unique valley-layer coupling in equilibrium condition. In this work, based on the four-band tight-binding (TB)…

To date, a number of valley materials have been discovered with the spin-valley or valley-layer couplings. It is highly desirable to realize the interplay of more electronic degrees of freedom in a valley material. Based on the…

Here we propose BC$_3$, a graphene derivative that has been synthesized, as a platform to realize exotic quantum phases by introducing a moir\'e pattern with mismatched stacking. In twisted bilayer BC$_3$, it is shown that a crossover from…

We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with…

Electronic correlations could have significant impact on the material properties. They are typically pronounced for localized orbitals and enhanced in low-dimensional systems, so two-dimensional (2D) transition metal compounds could be a…

Twisted bilayer graphene (TBLG) has emerged as an important platform for studying correlated phenomena, including unconventional superconductivity, in two-dimensional systems. The complexity of the atomic-scale structures in TBLG has made…

We developed a six-band $k \cdot p$ model that describes the electronic states of monolayer transition metal dichalcogenides (TMDCs) in $K$-valleys. The set of parameters for the $k \cdot p$ model is uniquely determined by decomposing…

In a recent work, new two-dimensional materials, the monolayer MoSi$_{2}$N$_{4}$ and WSi$_{2}$N$_{4}$, have been successfully synthesized in experiment, and several other monolayer materials with the similar structure, such as…

We present here the minimal tight--binding model for a single layer of transition metal dichalcogenides (TMDCs) MX$_{2}$ (M--metal, X--chalcogen) which illuminates the physics and captures band nesting, massive Dirac Fermions and Valley…

Flat bands in moir\'e superlattices provide a fertile ground for correlated and topological phases, governed by their quantum geometric properties. While the valley-based paradigm captures key features in select materials, it breaks down in…

We propose an accurate tight-binding parametrization for the band structure of MoS$_2$ monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for…

Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…

The valley-related multiple topological phase transitions attracted significant attention due to their providing significant opportunities for fundamental research and practical applications. However, unfortunately, to date there is no real…

Understanding the origin of valence band maxima (VBM) splitting in transition metal dichalcogenides (TMDs) is important because it governs the unique spin and valley physics in monolayer and multilayer TMDs. In this work, we present our…

The generalized tight-binding model is developed to investigate the rich and unique electronic properties of AB-bt (bottom-top) bilayer silicene under uniform perpendicular electric and magnetic fields. The first pair of conduction and…

The newly realized twisted graphene systems such as twisted bilayer graphene (TBG), twisted double bilayer graphene (TDBG), and twisted trilayer graphene (TTG) have attracted widespread theoretical attention. Therefore, a simple and…

By a combined study with first-principles calculations and symmetry analysis, we theoretically investigate the electronic properties of monolayer MoSi$_2$N$_4$. While the spin-orbital coupling results in bands splitting, the horizontal…

We examine the origin of the formation of narrow bands in LK-99 (Pb$_{9}$Cu(PO$_4$)$_6$O) and the parent compound without the Cu doping using density functional theory calculations and model Hamiltonian studies. Explicit analytical…