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…
In this paper, we present HyperPrecision, a Mathematica package for high-precision numerical evaluation of general Horn-type multivariate hypergeometric functions and their Laurent expansions in a small parameter $\epsilon$. Such functions…
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…
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…
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…
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.…
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…
We search for $\Xi^0p$, $\Omega^-p$, and $\Omega^-n$ dibaryon states in $\Upsilon(1S)$ and $\Upsilon(2S)$ decays, probing mass regions near the corresponding baryon-pair thresholds. Multistrange baryon-baryon interactions are relevant to…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
Doping in two-dimensional materials has emerged as an effective tool for modulating their electronic properties and thereby enabling their multifunctional applications. In this work, we present a first-principles study on induced effective…
We study the thermodynamics of the symmetry-improved Cornwall-Jackiw-Tomboulis (SICJT) formalism and apply it to a low-energy effective theory of QCD. In the symmetry-improved formulation, Ward-Takahashi identities are restored by auxiliary…