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Strain plays a critical role in the properties of materials. In silicon and silicon-germanium, strain provides a mechanism for control of both carrier mobility and band offsets. In materials integra-tion, strain is typically tuned through…
Metallic discs engineered on the 100 nm scale have an internal magnetic texture which varies from a fully magnetized state to a vortex state with zero moment. The interplay between this internal structure and the inter-disc interactions is…
Materials' microstructure strongly influences its performance and is thus a critical aspect in design of functional materials. Previous efforts on microstructure mediated design mostly assume isotropy, which is not ideal when material…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
Silicon telluride (Si2Te3) is a two-dimensional semiconductor with unique structural properties due to the size contrast between Si and Te atoms. A recent experiment shows that the material turns metallic under hydrostatic pressure, while…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
Inelastic mechanical responses in solids, such as plasticity, damage and crack initiation, are typically modeled in constitutive ways that display microstructural and loading dependence. Nevertheless, {linear} elasticity at infinitesimal…
The discovery of novel carbon allotropes with tailored thermal and mechanical properties is critical for advanced thermal management. However, exploring the vast configurational space of carbon using \textit{ab initio} calculations remains…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
The ability to follow Moore's Law has been the basis of the tremendous success of the semiconductor industry in the past decades. To date, the greatest challenge for device scaling is the required replacement of silicon dioxide-based gate…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
The demand for advanced photonics technology is increasing rapidly, fueled by the necessity for high-performance and cost-effective optical information processing systems extending into the quantum domain. Silicon, benefiting from its…
Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More…
Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discovery. SyntheFormer is a positive-unlabeled framework that learns synthesizability directly from…
Highly crystallized undoped hydrogenated microcrystalline silicon films prepared using SiF4-H2 mixture plasma were investigated at various stages of growth employing different microstructural probes. Our self-consistent results elucidate…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
The discovery of high-temperature superconductivity in bulk La$_3$Ni$_2$O$_7$ under high hydrostatic pressure and, more recently, biaxial compression in epitaxial thin films has ignited significant interest in understanding the interplay…
The end of the 19th century brought about a change in the dynamics of computing by the development of the microprocessor. Huge bedroom size computers began being replaced by portable, smaller sized desktops. Today the world is dominated by…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…