Materials Science
Exa-PD is a highly parallelizable workflow designed for the construction of multi-element phase diagrams (PDs). It uses standard sampling techniques, molecular dynamics (MD) and Monte Carlo (MC) as implemented in the LAMMPS package, to…
The dynamics of optical excitations in materials generally involves intertwined electron-hole (e-h) and electron-phonon (e-ph) interactions out of equilibrium. However, a full theoretical description of such nonequilibrium dynamics requires…
Dendrite growth during cycling remains a critical challenge for all-solid-state batteries (SSBs), limiting the full realization of their inherent safety and high energy density. In particular, the mechanisms of continuous dendrite…
The wafer-scale monolithic integration of III-V materials on Si would lead to revolutionary optoelectronic hardware for data, computing and other applications. However, heteroepitaxy of III-Vs on Si requires overcoming the large lattice and…
Spin relaxation of localized charge carriers in semiconductors is primarily governed by hyperfine interaction with the surrounding nuclear spin bath. While this mechanism is well-established in III-V bulk materials and quantum dots, its…
The recent emergence of altermagnetism has opened new frontiers in condensed matter physics, yet material platforms capable of hosting both intrinsic altermagnetic order and superconductivity remain exceedingly rare. Here, based on symmetry…
In CrSBr, as in many crystalline materials, the type and density of defects are expected to strongly influence material behavior. Identifying the underlying atomic defect configurations and controlling their populations during growth are…
Cr2AlC MAX phase is synthesized by high-pressure solid-state annealing and investigated as a candidate platform for optically responsive magnetism. Structural characterization confirms the formation of the Cr2AlC phase, while magnetic and…
Liquid transport growth (LTG) is a horizontal flux growth technique that is closely analogous to chemical vapor transport, with the key distinction that a molten flux rather than a vapor serves as the transport agent. Unlike conventional…
Extending valleytronics from discrete points to continuous lines in momentum space transforms dispersionless bands into a controllable degree of freedom. Here we introduce ridge--spin--layer coupling (RSLC) in two-dimensional (2D)…
Prediction of material durability is both very important and very difficult. In many cases, material durability is measured by subjecting a sample to repeating oscillatory cycles (in shear or tension-compression) until it fails in either…
Single-crystal diamond is a leading material platform for high-power electronics and solid-state quantum technologies, yet many device architectures require micrometer-scale membranes with deeply etched features, patterned from commercially…
Using a combination of static and dynamic density functional theory simulations, we systematically investigated how phosphorus doping and oxygen vacancies on the CeO$_2$(111) surface influence the oxidation mechanisms of formaldehyde…
Sulfur vacancy migration has a crucial impact on electronic transport and the functional behavior of MoS$_2$-based devices such as memristors and memtransistors. According to recent atomistic simulations, vacancy migration proceeds via…
We demonstrate the use of high-resolution spot-profile analysis low-energy electron diffraction to determine the mean grain size of plasma-enhanced chemical vapor deposition grown few-layer graphene on sapphire (Al$_2$O$_3$). The…
Reproducibility remains a major challenge in materials synthesis, particularly for nanomaterials whose properties are highly sensitive to experimental conditions. Here, we present a systematic review and meta-analysis evaluating the…
Accurate prediction of the Born effective charge (BEC) tensor is crucial for modeling materials under electric fields but remains computationally expensive. To bridge this gap, we present SevenNet-Polar, an equivariant graph neural network…
Phase stability in multicomponent solid solutions depends on configurational entropy beyond the ideal mixing limit, but capturing it together with vibrational entropy within the same atomistic framework remains challenging. Here, we extend…
The boson peak (BP), a universal vibrational anomaly of disordered solids, has been predicted but not systematically characterized in calcium silicate hydrate (C-S-H), the binding phase of hardened cement. Building on a preliminary…
The unique coupling between magnetic order and photo-generated excitons, electron-hole pairs bound by Coulomb interaction, in layered magnetic semiconductors offers a powerful mechanism for controlling light-matter interactions. In the van…