相关论文: Solitons in binary compounds with stacked two-dime…

We report on the ab initio discovery of a novel putative ground state for quasi two-dimensional TiO$_2$ through a structural search using the minima hopping method with an artificial neural network potential. The structure is based on a…

It is a well-established fact that the physical properties of compounds follow their crystal symmetries. This has especially pronounced implications on emergent collective quantum states in materials. Specifically, the effect of crystal…

Low-buckled silicene, germanene, and stanene are group$-IV$ graphene allotropes. They form a honeycomb lattice out of two interpenetrating ($A$ and $B$) triangular sublattices that are vertically separated by a small distance $\Delta_z$.…

Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…

We present one- and two-body measurements for the Hubbard model on the honeycomb (graphene) lattice from ab-initio quantum monte carlo simulations. Of particular interest is excitons, which are particle/hole excitations in low-dimensional…

We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…

A flat band can be studied an infinitely strong coupling, realized in a simple system. Therefore, its holographic realization should be interesting. Laia and Tong gave a realization of the flat band over the entire momentum region by…

Equilateral triangle-shaped graphene nanoislands with a lateral dimension of $n$ benzene rings are known as $[n]$triangulenes. Individual $[n]$triangulenes are open-shell molecules, with single-particle electronic spectra that host $n-1$…

We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic…

$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…

Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…

Hexagonal boron nitride (h-BN) has long been recognized as an ideal substrate for electronic devices due to its dangling-bond-free surface, insulating nature and thermal/chemical stability. Therefore, to analyse the lattice structure and…

The discovery of superconductivity and correlated electronic states in the flat bands of twisted bilayer graphene has raised a lot of excitement. Flat bands also occur in multilayer graphene flakes that present rhombohedral (ABC) stacking…

We employ ab-initio electronic structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2H-NbSe$_2$. We demonstrate that the vertical stacking can give rise to a variety of patterns that may…

How atoms acquire three-dimensional bulk character is one of the fundamental questions in materials science. Before addressing this question, how atomic layers become a bulk crystal might give a hint to the answer. While atomically thin…

Interest in two dimensional materials has exploded in recent years. Not only are they studied due to their novel electronic properties, such as the emergent Dirac Fermion in graphene, but also as a new paradigm in which stacking layers of…

Small polaron behavior in a two dimensional honeycomb net is studied by applying the strong coupling perturbative method to the Holstein molecular crystal model. We find that small optical polarons can be mobile also if the electrons are…

Natural and artificial honeycomb lattices are of great interest because the band structure of these lattices, if properly constructed, contains a Dirac point. Such lattices occur naturally in the form of graphene and carbon nanotubes. They…

Inspired by the unique properties of graphene, the focus in the literature is now on investigations of various two-dimensional (2D) materials with the aim to explore their properties for future applications. The group IV analogues of…

The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…