1,426 datasets found

Halide perovskites constitute a new class of semiconductors that hold promise for low-cost solar cells and optoelectronics. One key property of these materials is the electron...

Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the...

Advanced quantum transport approach from first-principle to shed light on the influence of orientation misalignments on the performance of BP-based field-effect transistors, for...

In the record we provide the inputs and outputs for the calculations that support our recent results in the synthesis of pentagon-fused graphene nanoribbons (GNRs). GNRs have...

Density functional theory calculations were used to obtain the generalized stacking fault energy surfaces in eight FCC metals: Ag, Au, Cu, Ir, Ni, Pd, Pt, and Rh. Among them,...

We propose perovskite nitrides with magnetic rare-earth metals as novel materials with a range of technological applications. These materials appear to be thermodynamically...

Antiferromagnets are normally thought of as materials with compensated magnetic sublattices. This adds to their technological advantages but complicates readout of the...

Understanding the structure of glassy materials represents a tremendous challenge for both experiments and computations. Despite decades of scientific research, for instance,...

High power SiC MOSFET technologies are critical for energy saving in, e.g., distribution of electrical power. They suffer, however, from low near-interface mobility, the origin...

From the Ising model and the Lennard-Jones fluid to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. Despite the effort...

This database includes Isotropic lattice thermal conductivities of MgSiO3 post-perovskite under the lowermost mantle conditions. The conductivity was calculated based on the ab...

Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of...

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo...

We study the water dehydrogenation reaction at the BiVO₄(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid...

We report on the first example of quantum coherence between the spins of muons and quadrupolar nuclei. We observe this effect in vanadium intermetallic compounds which adopt the...

Designing an appropriate set of collective variables is crucial to the success of several enhanced sampling methods. Here we focus on how to obtain such variables from...

The leucine-lysine amphiphilic peptide LKα14 has been used to study fundamental driving forces in processes such as peptide-surface binding and biomineralization. Here, we...

The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation....

Quantum spin Hall insulators (QSHIs) are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the...

Surface-catalyzed reactions have been used to synthesize carbon nanomaterials with atomically pre-defined structures. The recent discovery of a gold surface-catalyzed [3+3]...