Physics
Two-dimensional van der Waals (vdW) magnetic semiconductors CrSBr offer an ideal platform to achieve exciton-polaritons correlated with magnetic orders for developing solid-state quantum, spintronic, and photonic devices. However, for the…
We examine the intrinsic physical-chemical properties of the conjugated ladder-type polymer poly(benzimidazobenzophenanthroline) (BBL) in response to electron transfer. We aim at explaining the origin of the anti-ambipolar behavior behind…
Conjugated polymers exhibit unique spin-dependent phenomena arising from weak yet critical hyperfine interactions. Understanding these spin effects, particularly the spin-dependent formation and decay of correlated spin pairs, is important…
Message-passing neural networks (MPNNs) are widely used for molecular property prediction, but their deployment as monolithic architectures makes it difficult to identify how specific message-passing operators affect performance. We present…
We investigate the random close packing density, $\phi_\textrm{RCP}$, of polydisperse hard sphere systems using a theoretical framework based on the equilibrium model of crowding. We derive a closed-form solution for $\phi_\textrm{RCP}$ in…
Ternary transition-metal nitrides with layered crystal structures host anisotropic bonding and reduced dimensionality that may enable unconventional electronic and magnetic behavior. Yet, synthesis of such nitride thin films remains…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We investigate the propagation of longitudinal elastic waves in one-dimensional periodic composite rods composed of alternating segments of a shape-memory alloy (NiTiCu) and a polymer spacer (Parylene C). In the thin-rod regime, the…
Generating and characterizing uniform and staggered spin polarization in antiferromagnets is one of the key challenges for antiferromagnetic spintronic technology. Here, we perform perturbative theory, group-theoretical symmetry analysis,…
Alloy-based perovskite solar cells offer tunable properties and improved stability, but their complexity has impeded accurate modeling, hindering development. We present a machine-learning (ML) accelerated atomistic modeling approach for…
Machine learning interatomic potentials (MLIPs) have transformed materials discovery by leveraging graph neural networks (GNNs) to predict material properties with near density functional theory (DFT) accuracy. While large-scale pretrained…
Tailoring microscopic details to tune bulk rheology is a key paradigm in soft matter physics, yet the vast parameter space associated with constituent interactions precludes a fully systematic approach. To address this, we have designed a…
Pnictogen-based solar absorbers have gained prominence as promising nontoxic and stable alternatives to lead-halide perovskites (LHPs), but are severely limited by carrier localization, preventing their performance from approaching those of…
Nontrivial topological spin-textures, such as skyrmions, merons, bimerons, and skyrmioniums, are envisioned as robust building blocks for future memory and logic devices. Controllable transformations between these states require a…
Grain piles embody the complex mechanics and kinematics of disordered granular materials, including solid-like and fluid-like behaviours, complex kinematics, and preparation history-dependent stress variation. It is widely believed that the…
The efficiency of optical cooling of nuclear spins in a CdTe/CdZnTe quantum well is investigated as a function of an external magnetic field. Our results confirm that there is indeed an optimal external magnetic field for optical cooling.…
Microfluidic channels have emerged as useful tools to control dynamic forcing on transported microscale objects, as encountered in emulsions, biological flows, and other soft matter systems. Tailored channel designs enable precise…
The hydrogen evolution reaction (HER) is central to sustainable hydrogen production, and nitrogen coordinated dual atom catalysts (DACs) offer a promising route to noble metal activity at low cost. Yet their vast compositional and…
Hybrid structure of two zigzag-edge graphene nanoribbons with a fused porphine ring in between, results in two distinct nearly degenerate ground states: a semiconducting antiferromagnetic state and a conducting ferromagnetic state with…
Electrostatic interactions are key to the recognition processes of proteins and DNA and have been previously documented for the action of repair enzymes. Uracil-DNA glycosylase (UDG) is the first in a sequence of enzymes that act in the…