Materials Science
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…
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…
A multi-scale finite-temperature micromagnetic model is presented, based on the Landau-Lifshitz equation and the Bernoulli differential equation. This model accurately reproduces classic Maxwell magnetostatics of paramagnets for high…
Since its original prediction 25 years ago, room-temperature out-of-plane ferroelectricity in compressively strained SrTiO3 remains an ongoing pursuit. In this work, we investigate the structural, electrical and electromechanical properties…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
Predictive modeling of the infrared dielectric function in polar materials is crucial for thermal management and infrared devices design. While the Green-Kubo molecular dynamics (MD) framework provides a nonperturbative route to compute…
The kagome lattice, renowned for hosting topological band structures and rich magnetic behaviors, offers an exceptional setting to investigate unconventional transport in magnetic topological systems. Controlling the polarity of the…
Metal-organic frameworks (MOFs) are excellent candidates for water harvesting due to their tunable pore environments, which can be precisely engineered to capture and release water in arid conditions. Integrating artificial intelligence…
Memristive devices have gained significant attention for their potential in next-generation non-volatile memory and neuromorphic computing architectures. Among emerging candidates, transition metal oxides have proven particularly promising.…
Calcium batteries (CBs) are an attractive post-Li-ion technology, offering the appeal of Ca's natural abundance and high volumetric energy density. However, practical realization of CBs remains limited by the scarcity of positive electrode…
The recent discovery of altermagnetism has sparked growing interest in compensated magnetic systems as promising platforms for highly scalable spintronics. Altermagnetism is a distinct magnetic order where opposite spin sublattices are…
We report magnetotransport evidence of a hybridized Weyl semimetal (WSM) Fermi arc/topological insulator (TI) surface state at the interface of a ferromagnetic Mn$_{3+x}$Sn$_{1-x}$/Bi$_{0.85}$Sb$_{0.15}$ heterostructure. High target…