Related papers: Stacking-sequence-independent band structure and s…
2D ferroelectrics with robust polarization down to atomic thicknesses provide novel building blocks for functional heterostructures. Experimental reports, however, remain scarce because of the requirement of a layered polar crystal. Here,…
Here, we show that the electronic properties of a surface-supported 2-dimensional (2D) layer structure can be self-texturized at the nanoscale. The local electronic properties are determined by structural relaxation processes through…
Diverse interlayer tunability of physical properties of two-dimensional layers mostly lies in the covalent-like quasi-bonding that is significant in electronic structures but rather weak for energetics. Such characteristics result in…
In this article, we report the electronic band structures of hexagonal bilayer systems, specifically, rotated graphene-graphene and boron nitride-boron nitride bilayers, by introducing an angle between the layers and forming new periodic…
We use first-principles calculations to investigate the band structure evolution of W$X_2$/Mo$X_2$ ($X$ = S, Se) heterobilayers under a perpendicular electric field. We characterize the extent to which the type-II band alignment in these…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…
The discretization of the electronic structure of nanometer-size solid systems due to quantum confinement and the concomitant modification of their physical properties is one of the cornerstones for the development of Nanoscience and…
In directionally-dried colloidal dispersions regular bands can appear behind the drying front, inclined at $\pm45^\circ$ to the drying line. Although these features have been noted to share visual similarities to shear bands in metal, no…
An important step in understanding the exotic electronic, vibrational, and optical properties of the moir\'{e} lattices is the inclusion of the effects of structural relaxation of the un-relaxed moir\'{e} lattices. Here, we propose novel…
The effect of periodic shear on strain localization in disordered solids is investigated using molecular dynamics simulations. We consider a binary mixture of one million atoms annealed to a low temperature with different cooling rates and…
A major theoretical challenge of studying twisted transition metal dichalcogenide (TMD) bilayers is that the unit cell of such structures is very large and therefore difficult to address using first-principles methods. However, twisted TMD…
Electronic materials can sustain a variety of unusual, but symmetry protected touchings of valence and conduction bands, each of which is identified by a distinct topological invariant. Well-known examples include linearly dispersing…
Unmovable nodal points (UNP) and lines (UNL) are band crossings which positions in the Brillouin zone are unaltered by symmetry preserving perturbations. Not only positions but also the band structure in the vicinity is determined by the…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
We study the electronic structure of multilayer graphenes with a mixture of Bernal and rhombohedral stacking and propose a general scheme to understand the electronic band structure of an arbitrary configuration. The system can be viewed as…
Two-dimensional (2D) layered materials hosting dislocations have attracted considerable research attention in recent years. In particular, screw dislocations can result in a spiral topology and an interlayer twist in the layered materials,…
Direct, tunable coupling between individually assembled graphene layers is a next step towards designer two-dimensional (2D) crystal systems, with relevance for fundamental studies and technological applications. Here we describe the…
BaNi$_2$As$_2$, with a first order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local density approximation calculations, revealing similar…