Related papers: Relaxation and Its Effects on Electronic Structure…
Classical thermal transport theories that preserve rotational symmetry, predict strong anharmonic scattering of out-of-plane lattice vibrational modes called flexural phonons in flat suspended graphene sheets. Such strong scattering…
We present a theoretical study of the effects of heterostrain and lattice relaxation on the optical conductivity of twisted bilayer graphene near the magic angle, based on the band structures obtained from a continuum model. We find that…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
Introduction of a twist between layers of two-dimensional materials which leads to the formation of a moir\'e pattern is an emerging pathway to tune the electronic, vibrational and optical properties. The fascinating properties of these…
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\rm Ti_{1- \mathit x}\square_{\mathit x}X_{4\mathit x}O_{2- 4\mathit x}$ (X$^-$ = F$^-$ or OH$^-$). To…
We study the effect of twisting on bilayer graphene. The effect of lattice relaxation is included; we look at the electronic structure, piezo-electric charges and spontaneous polarisation. We show that the electronic structure without…
Twisted bilayer graphene (TBG) has drawn significant interest due to recent experiments which show that TBG can exhibit strongly correlated behavior such as the superconducting and correlated insulator phases. Much of the theoretical work…
For twisted bilayer graphene close to magic angle, we show that the effects of lattice relaxation and the Hartree interaction both become simultaneously important. Including both effects in a continuum theory reveals a Lifshitz transition…
Lattice reconstruction in twisted transition-metal dichalcogenide (TMD) bilayers gives rise to piezo- and ferroelectric moir\'e potentials for electrons and holes, as well as a modulation of the hybridisation across the bilayer. Here, we…
The supermoir\'e lattice, arising from the interference of multiple moir\'e patterns, dramatically reshapes the electronic band structure by introducing new minibands and modifying band dispersion. Concurrently, strong electronic…
Moir\'e superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine learning methods for accelerating density-functional…
In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…
Flat bands form in a 3D Hopf-linked graphene crystal or a 3D carbon allotrope named Hopfene, which qualitatively differ from bands of only graphenes. This paper discusses carbon-hexagon deformation on the level shift of a flat band via…
We study the energetic stability and the local electronic structure of the general twisted trilayer graphene (TTG) with the top and bottom layers rotated with respect to the middle layer respectively by $\theta$ and $\theta'$. Approximate…
We develop a twist-angle transferable continuum model for twisted transition metal dichalcogenide (tTMD) homobilayers, using tMoTe2 and tWSe2 as examples. All model parameters are extracted from density functional theory (DFT) calculations…
The ability in experiments to control the relative twist angle between successive layers in two-dimensional (2D) materials offers a new approach to manipulating their electronic properties; we refer to this approach as "twistronics". A…
The interplay between topological defects, such as dislocations or disclinations, and the electronic degrees of freedom in graphene has been extensively studied. In the literature, for the study of this kind of problems, it is in general…
The electronic properties of two-dimensional materials and their heterostructures can be dramatically altered by varying the relative angle between the layers. This makes it theoretically possible to realize a new class of twistable…
Randomly crumpled sheets have shape memory. In order to understand the basis of this form of memory, we simulate triangular lattices of springs whose lengths are altered to create a topography with multiple potential energy minima. We then…
Twisting bilayers of transition metal dichalcogenides (TMDs) gives rise to a periodic moir\'{e} potential resulting in flat electronic bands with localized wavefunctions and enhanced correlation effects. In this work, scanning tunneling…