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The application of stress to multiphase solid-liquid systems often results in morphological instabilities. Here we propose a solid-solid phase transformation model for roughening instability in the interface between two porous materials…

We use ab initio density functional calculations to study the stability, elastic properties and electronic structure of sp2 carbon minimal surfaces with negative Gaussian curvature, called schwarzites. We focus on two systems with cubic…

The discovery of correlated phases in twisted moir\'e superlattices accelerated the search for low-dimensional materials with exotic properties. A promising approach uses engineered substrates to strain the material. However, designing…

We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures within a density functional scheme. Among the structures with…

The electronic structure of a crystalline solid is largely determined by its lattice structure. Recent advances in van der Waals solids, artificial crystals with controlled stacking of two-dimensional (2D) atomic films, have enabled the…

Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes…

Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…

Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…

Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnetism and tunable energy gaps due to the presence of localized…

Exploring novel materials with enhanced optical nonlinearities at low power levels with ultrafast response and small footprints is of great interests for information processing, communication, sensing and quantum systems. Recent progress on…

We use theory and simulations to investigate the existence of amorphous glassy states in ultrasoft colloids. We combine the hyper-netted chain approximation with mode-coupling theory to study the dynamic phase diagram of soft repulsive…

Evidence of curvature effects on the interaction and binding of silver clusters on folded graphitic surfaces has been shown from both experiment and theory. Density Functional Theory (DFT) calculations within the local density and…

We show that rhombohedral graphite may support surface superconductivity with an unusual relation between the BCS coupling constant and the order parameter. This feature results from the properties of the states localized on the graphite…

It is demonstrated that there is a characteristic impurity concentration, at which variation with concentration and overall appearance of the local density of states at the impurity site in graphene are changing their behavior. Features…

Interlayer space in graphite is impermeable to ions and molecules, including protons. Its controlled expansion would find several applications in desalination, gas purification, high-density batteries, etc. In the past, metal intercalation…

Serpentine minerals are important components of metamorphic rocks and promising geo-materials for nanotechnology. Lizardite, the most abundant serpentine mineral, can be transformed into chlorite during metamorphism. This intriguing phase…

Correlated systems represent a class of materials that are difficult to describe through traditional electronic structure methods. The computational demand to simulate the structural dynamics of such systems, with correlation effects…

Mitigating the RC delay from transistor miniaturization is essential for next-generation devices, driving a focus on interconnect electrical performance. Current copper-based interconnects face a critical challenge, that their resistivity…

Architected materials achieve unique mechanical properties through precisely engineered microstructures that minimize material usage. However, a key challenge of low-density materials is balancing high stiffness with stable deformability up…

As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…