Related papers: General Electronic Structure Calculation Method fo…
When a ribbon or tube is twisted far enough it forms buckles and wrinkles. Its new geometry can be strikingly ordered, or hopelessly disordered. Here we study this process in a tube with hybrid boundary conditions: one end a cylinder, and…
We derive a mixed-dimensional 3D-1D formulation of the electrostatic equation in two domains with different dielectric constants to compute, with an affordable computational cost, the electric field and potential in the relevant case of…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
We consider one-dimensional deterministic and random tight-binding Hamiltonians modeling electronic properties of twisted bilayer materials. When the twisted structure is incommensurate, we prove convergence of the density of states measure…
Recent research showed that the rotational degree of freedom in stacking 2D materials yields great changes in the electronic properties. Here we focus on an often overlooked question: are twisted geometries stable and what defines their…
Starting from some ideas given by Bales in [Ba; 09], in this paper we present an algorithm for computing the elements of the basis in an algebra obtained by the Cayley-Dickson process. As a consequence of this result, we prove that an…
A new repeated-slab calculation method is developed to simulate the electronic structures of charged surfaces by arranging density-variable charged sheets in vacuum regions to realize a constant potential on the charged sheets and maintain…
In this paper, we introduce a method to rapidly create 3D geometries by folding 2D sheets via pull-up nets. Given a 3D structure, we unfold its mesh into a planar 2D sheet using heuristic algorithms and populate these with cutlines and…
Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures with cross-sections of the order of microns ($\mu m$) and lengths of the order of tens or hundreds of microns. These structures are often plates or array of…
Conventional X-ray methods use incoming plane waves and result in discrete diffraction patterns when scattered at crystals. Here we find, by a systematic method, incoming waveforms which exhibit discrete diffraction patterns when scattered…
We present electronic structure calculations of twisted double bilayer graphene (TDBG): A tetralayer graphene structure composed of two AB-stacked graphene bilayers with a relative rotation angle between them. Using first-principles…
Two-dimensional materials (2DM) and their derived heterostructures have electrical and optical properties that are widely tunable via several approaches, most notably electrostatic gating and interfacial engineering such as twisting. While…
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
It is possible to fabricate mesoscopic structures where at least one of the dimensions is of the order of de Broglie wavelength for cold electrons. By using semiconductors, composed of more than one material combined with a metal slip-gate,…
Although metallic elements favor three-dimensional (3D) geometries due to their isotropic, metallic bonding, experiments have reported metals also with two-dimensional (2D) allotropes, the so-called metallenes. And while bulk metals'…
We combined the bond order length strength and bond charge models and the topological concept to obtain the nonbonding, bonding, and antibonding states of the T type WTe$_2$/MoS$_2$ heterostructure.The energy band projection method and…
Elastic scattering of a twisted (Bessel) electron beam by CO$_2$ molecules is studied theoretically at high energies. The molecule's structure is optimized using coupled cluster theory and density functional theory with…
Geophysical inversion attempts to estimate the distribution of physical properties in the Earth's interior from observations collected at or above the surface. Inverse problems are commonly posed as least-squares optimization problems in…
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the…
In van der Waals heterostructures, electronic bands of two-dimensional (2D) materials, their nontrivial topology, and electron-electron interactions can be dramatically changed by a moire pattern induced by twist angles between different…