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The formation of a two-dimensional electron gas at oxide interfaces as a consequence of polar discontinuities has generated an enormous amount of activity due to the variety of interesting effects it gives rise to. Here we study under what…
Atomic-scale modeling has advanced rapidly through integration of machine learning, yet a key bottleneck remains. Even with an accurate potential energy surface and a clear target material, we still lack a practical atomistic dynamics…
Several calorimetric measurements have shown that 1-ethyl-3-methylimidazolium dicyanamide, [C2C1im][N(CN)2], is a glass-forming liquid, even though it is a low-viscous liquid at room temperature. Here we found slow crystallization during…
Electrical characteristics of a Co/TiO_x/Co resistive memory device, fabricated by two different methods are reported. In addition to crystalline TiO_2 layers fabricated via conventional atomic layer deposition (ALD), an alternative method…
Laser cooled and trapped ions can crystallize and feature discrete solitons, that are nonlinear, topologically-protected configurations of the Coulomb crystal. Such solitons, as their continuum counterparts, can move within the crystal,…
Simulations of high-density deuterium plasmas in a lower single-null magnetic configuration based on a TCV discharge are presented. We evolve the dynamics of three charged species (electrons, D$^{+}$ and D$_{2}^{+}$), interacting with two…
Tantalum is a promising platform for superconducting quantum circuits, yet coherence times remain limited by dielectric losses from interfacial two-level systems (TLS), exacerbated by native oxide regrowth. Here, we implement molecular…
In fusion devices, the geometry of the confining magnetic field has a significant impact on the instabilities that drive turbulent heat loss. This is especially true of stellarators, where the "trapped electron mode" (TEM) is stabilised if…
Electron beam induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits are insulating or…
Threshold switching (TS) is a phenomenon where non-permanent changes in electrical resistance of a two-terminal device can be controlled by modulating the voltage bias. TS based on silver (Ag) conductive filaments has been observed in many…
The development of novel devices for neuromorphic computing and non-traditional logic operations largely relies on the fabrication of well controlled memristive systems with functionalities beyond standard bipolar behavior and digital…
We present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) simulations, which provide the…
Advanced operando transmission electron microscopy (TEM) techniques enable the observation of nanoscale phenomena in electrical devices during operation. They can be used to study the switching mechanisms in two-dimensional (2D)…
Electric-field control of magnetism provides a promising route towards ultralow power information storage and sensor technologies. The effects of magneto-ionic motion have so far been prominently featured in the direct modification of…
The safe operation of tokamak reactors requires a reliable modeling capability of disruptions, and in particular the spatio-temporal dynamics of associated runaway electron currents. In a disruption, instabilities can break up magnetic…
A new physical mechanism of formation of runaway electron (RE) beams during plasma disruptions in tokamaks is proposed. The plasma disruption is caused by a strong stochastic magnetic field formed due to nonlinearly excited low-mode number…
Strain-engineering is a powerful means to tune the polar, structural, and electronic instabilities of incipient ferroelectrics. KTaO3 is near a polar instability and shows anisotropic superconductivity in electron-doped samples. Here, we…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {\delta}-phase, which is the most commonly found phase in newly developed Zr and…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…