Related papers: Using Topology to Predict Electrides in the Solid …
We predict topological electron crystals driven by the interplay of interlayer Coulomb attraction and topological miniband physics in bilayer graphene--Mott insulator heterostructures. Charge transfer creates a charge neutral, mass…
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
Tailoring the specific stacking sequences (polytypes) of layered materials represents a powerful strategy to identify and design novel physical properties. While nanostructures built upon transition-metal dichalcogenides (TMDs) with either…
The ability to artificially grow in a controllable manner at nanoscale, from modern deposition techniques, complex structural configurations made with metallic, polar and semiconductors materials raises today the issue of the "best"…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
Topological states emerge at the boundary of solids as a consequence of the nontrivial topology of the bulk. Recently, theory predicts a topological edge state on single layer transition metal dichalcogenides with 1T' structure. However,…
The electronic structure of nanowires in contact with metallic electrodes of experimentally relevant sizes is calculated by incorporating the electrostatic polarization potential into the atomistic single particle Schr\"odinger equation. We…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
A topological superconductor, characterized by either a chiral order parameter or a chiral topological surface state in proximity to bulk superconductivity, is foundational to topological quantum computing. As in other topological phases of…
For many materials, a precise knowledge of their dispersion spectra is insufficient to predict their ordered phases and physical responses. Instead, these materials are classified by the geometrical and topological properties of their…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
Topological defects in low-dimensional non-linear systems feature a sliding-to-pinning transition of relevance for a variety of research fields, ranging from biophysics to nano- and solid-state physics. We find that the dynamics after a…
Because of the inevitably disordered background, structural defects are not well-defined concepts in amorphous solids. In order to overcome this difficulty, it has been recently proposed that topological defects can be still identified in…
Determining the nature of surface roughness and electrode pore structure on H2 bubble evolution rate and quantity, and bubble trapping under electrolytic conditions is important for quantifying useful gas production during total water…
Topological constraint theory has become an increasingly popular tool to predict the compositional dependence of glass properties or pinpoint promising compositions with tailored functionalities. This approach reduces complex disordered…
Spatially resolved electron energy-loss spectroscopy (EELS) in a scanning transmission electron microscope (STEM) has been used to investigate as fluidic phase in nanoubbles embedded in a metallic Pd90Pt10 matrix. Using the 1s->2p…
Nodal line semimetals (NLSs) have attracted broad interest in current research. In most of existing NLSs, the intrinsic properties of nodal lines are greatly destroyed because nodal lines usually suffer sizable gaps induced by…
Topological edge modes are excitations that are localized at the materials' edges and yet are characterized by a topological invariant defined in the bulk. Such bulk-edge correspondence has enabled the creation of robust electronic,…
To pinpoint the microscopic mechanism for superconductivity has proven to be one of the most outstanding challenges in the physics of correlated quantum matter. Thus far, the most direct evidence for an electronic pairing mechanism is the…