Related papers: Interfacial Behavior from the Atomic Blueprint: Ma…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
Hexagonal perovskites with face-sharing octahedral connectivity are an underexplored class of materials. We propose quantitative design principles for stabilizing face-sharing ABX3 hexagonal perovskites based on a comparative analysis of…
We find that the hierarchical organization of the potential energy landscape in a model supercooled liquid can be related to a change in the spatial distribution of soft normal modes. For groups of nearby minima, between which fast…
Antiagglomerants (AAs) are surface active molecules widely used in the rubber and petroleum industry, among others. In the petroleum industry, it is believed that AAs strongly adsorb to the surface of hydrate particles to prevent the growth…
Hydrodynamic interactions driven by particle activity are ubiquitous in active colloidal systems. Although these interactions are strongly influenced by the interfacial actuation mechanism and geometry of the swimming particles, theoretical…
Based on first-principles calculations, we investigate the energetic stability and the electronic properties of (i) a single layer phosphorene (SLP) adsorbed on the amorphous sio2 surface (SLP/a-sio2), and (ii) the further incorporation of…
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…
Recent studies of biological, chemical, and physical pattern-forming systems have started to go beyond the classic `near onset' and `far from equilibrium' theories for homogeneous systems to include the effects of spatial heterogeneities.…
The (001)SrTiO3 crystal surface can be engineered to display a self-organized pattern of well-separated and nearly pure single-terminated SrO and TiO2 regions by high temperature annealing in oxidizing atmosphere. By using surface sensitive…
Interfaces such as grain boundaries in polycrystalline as well as heterointerfaces in multiphase solids are ubiquitous in materials science and engineering. Far from being featureless dividing surfaces between neighboring crystals,…
Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits metallic behaviour and magnetic properties between…
Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magn\'eli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magn\'eli phase Ti4O7 together…
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a…
In a recent article, we showed how the properties of the density-density correlation function and its integral, the local structure factor, in the fluid interfacial region, in systems with short-ranged forces, can be understood…
Oxide heterostructures have shown rich physics phenomena, particularly in the conjunction of exotic insulator-metal transition (IMT) at the interface between polar insulator LaAlO3 and non-polar insulator SrTiO3 (LaAlO3/SrTiO3).…
Materials design has traditionally evolved through trial-error approaches, mainly due to the non-local relationship between microstructures and properties such as strength and toughness. We propose 'alloy informatics' as a machine learning…
Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…
Interfacial engineering enables various emergent effects such as spin reorientations and transport anisotropy. Noncollinear spin textures are essential for realizing many emergent quantum transport phenomena. However, driving such spin…
We propose a simple route to evaluate the static structure, in terms of average coordination, of completely disordered solids with spherical constituents, from ca. 55% volume fraction up to random close packing, in the absence of structural…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…