Related papers: Modeling vitreous silica bilayers
We study the possibility of Wigner crystallization in both single- and and bi-layer graphene using a real space tight binding model. In addition to verifying our earlier prediction for single layer graphene, we predict that the bilayer…
The tensile force along a cylindrical lipid bilayer tube is proportional to the membrane's bending modulus and inversely proportional to the tube radius. We show that this relation, which is experimentally exploited to measure bending…
We recently proposed quantum simulators of "twistronic-like" physics based on ultracold atoms and syntheticdimensions [Phys. Rev. Lett. 125, 030504 (2020)]. Conceptually, the scheme is based on the idea that aphysical monolayer optical…
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…
We introduce and classify nonequivalent commensurate stackings for bilayer dice or $\mathcal{T}_3$ lattice. For each of the four stackings with vertical alignment of sites in two layers, a tight-binding model and an effective model…
Spin-orbit coupling (SOC) and electron-electron interaction can mutually influence each other and give rise to a plethora of intriguing phenomena in condensed matter systems. In pristine bilayer graphene, which has weak SOC, intrinsic…
Based on density-functional perturbation theory we have computed from first principles the photoelastic tensor of few crystalline phases of silica at normal conditions and high pressure (quartz, $\alpha$-cristobalite, $\beta$-cristobalite)…
Evidence of flat-band magnetism and half-metallicity in compressed twisted bilayer graphene is provided with first-principles calculations. We show that dynamic band-structure engineering in twisted bilayer graphene is possible by…
Binary mixtures of amphiphiles in solution can self-assemble into a wide range of structures when the two species individually form aggregates of different curvatures. A specific example of this is seen in solutions of lipid mixtures where…
We report extensive Monte Carlo and event-driven molecular dynamics simulations of the fluid and liquid phase of a primitive model for silica recently introduced by Ford, Auerbach and Monson [J. Chem. Phys. 17, 8415 (2004)]. We evaluate the…
Higher-order topological insulators are newly proposed topological phases of matter, whose bulk topology manifests as localized modes at two- or higher-dimensional lower boundaries. In this work, we propose the twisted bilayer graphenes…
Tight-binding molecular dynamics simulated annealing technique is employed to search for the ground state geometries of silicon clusters containing 11-17 atoms. These studies revealed that layer formation is the dominant growth pattern in…
Since the discovery of superconductive twisted bilayer graphene which initiated the field of twistronics, moir\'e systems have not ceased to exhibit fascinating properties. We demonstrate that in boron nitride twisted bilayers, for a given…
In this work, we perform ab initio calculations, based on the density functional theory, of the effects on the graphene bilayer when we intercalate carbon atoms between the layers. We use the unit cell of the bilayer to construct larger…
We report on the dynamic and structural characterization of lithium metasilicate $Li_2SiO_3$, a network forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of $SiO_4$ tetrahedra…
Twisting in bilayers introduces structural chirality with two enantiomers, i.e., left- and right-hand bilayers, depending on the oriented twist angle. The interplay between this global chirality and additional degrees of freedom, such as…
The interplay of twist and strain in bilayer graphene enables the formation of moir\'e patterns and narrow bands that host correlated and topological phases. While magic-angle twisted bilayer graphene has been widely studied, strain…
Materials with flat electronic bands often exhibit exotic quantum phenomena owing to strong correlations. Remarkably, an isolated low-energy flat band can be induced in bilayer graphene by simply rotating the layers to 1.1$^{\circ}$,…
We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to…
Emergent phenomena at heterointerfaces are directly associated with the bonding geometry of adjacent layers. Effective control of accessible parameters, such as the bond length and bonding angles, offers an elegant method to tailor…