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Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that…
Ab-initio calculations have been used to study the influence of the interface morphology and, notably, of the exchange reaction on the electronic properties of Al/GaN (100) interfaces. In particular, the effects of interface structure (i.e.…
With photoelectrochemical water splitting being one of the most promising approaches for clean energy production and storage, the search for efficient photoelectrode materials is greater than ever. Gallium phosphide (GaP) is a…
The problem of Fermi-level pinning at semiconductor-metal contacts is readdressed starting from first-principles calculations for Al/GaAs. We give quantitative evidence that the Schottky barrier height is very little affected by any…
Nanoscale diffusion at the interfaces in multilayers plays a vital role in controlling their physical properties for a variety of applications. In the present work depth-dependent interdiffusion in a Si/Fe/Si trilayer has been studied with…
Strained coherent heteroepitaxy of III-V semiconductor films such as In$_x$Ga$_{1-x}$As/GaAs has potential for electronic and optoelectronic applications such as high density logic, quantum computing architectures, laser diodes, and other…
The atomic and electronic structure of positively charged P vacancies on InP(110) surfaces is determined by combining scanning tunneling microscopy, photoelectron spectroscopy, and density-functional theory calculations. The vacancy…
Recent interest in point and line node semimetals has led to the proposal and discovery of these phenomena in numerous systems. Frequently, though, these nodal systems are described in terms of individual properties reliant on specific…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
We study the electronic and magnetic properties of the interfaces between the half-metallic Heusler alloy NiMnSb and the binary semiconductors InP and GaAs using two different state-of-the-art full-potential \textit{ab-initio} electronic…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…
We have developed an unifying tight-binding Hamiltonian that can account for the electronic properties of recently proposed Si-based nanostructures, namely, Si graphene-like sheets and Si nanotubes. We considered the $sp^3s^*$ and $sp^{3}$…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Topological semimetals, such as the Weyl and Dirac semimetals, represent one of the most active research fields in modern condensed matter physics. The peculiar physical properties of these systems mainly originate from their underlying…
Hybrid structures of semiconducting (SM) nanowires, epitaxially grown superconductors (SC), and ferromagnetic-insulator (FI) layers have been explored experimentally and theoretically as alternative platforms for topological…
We study the interface between a fractional topological insulator and an ordinary insulator, both described using holography. By turning on a chemical potential we induce a finite density of matter localized at the interface. These are…
In the Ge on Si model heteroepitaxial system, metal patterns on the silicon surface provide unprecedented control over the morphology of highly ordered Ge islands. Island shape including nanorods and truncated pyramids is set by the metal…
By performing first-principles calculations on four capacitor structures based on BaTiO3 and PbTiO3, we determine the intrinsic interfacial effects that are responsible for the destabilization of the polar state in thin-film ferroelectric…
Uniform, defect-free crystal interfaces and surfaces are crucial ingredients for realizing high-performance nanoscale devices. A pertinent example is that advances in gate-tunable and topological superconductivity using…