材料科学
Autonomous science is transforming how we discover materials and chemical systems for advanced energy technologies. However, many initially promising systems never reach deployment. This "valley of death" stems from optimization that…
The rational design of bifunctional electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is essential for achieving efficient and cost-effective overall water splitting. Atomically dispersed…
Organic--inorganic complexes are promising materials for light-emitting applications. Here, we report a new organometallic complex, cis-[Cd(Tz)$_2$(py)$_2$], featuring a distorted octahedral Cd(II) coordination environment. IR and Raman…
Fabrication process-induced performance variability remains a formidable barrier in the high-volume manufacturing of semiconductor chips. With skyrocketing Artificial Intelligence (AI) workload, demand for non-volatile and computational…
In this report, we provide a theoretical framework for the magnetic behavior of the Griffiths phase, which, along with three-dimensional spin-1/2 Ising ferromagnetic systems, can be extended to antiferromagnetic as well as ferrimagnetic…
While vertical GaN-on-silicon architectures promise a transformative leap in cost-effective power electronics and high-resolution micro-LEDs, their deployment remains bottlenecked by the high electrical resistance of conventional epitaxial…
The current structure-centric paradigm in artificial intelligence (AI)-driven materials discovery, despite delivering thousands of candidate structures, is stalling at a critical barrier: the synthesizability gap. We argue that closing this…
Achieving long-term stability in high-capacity lithium-ion battery anodes remains a critical challenge. In this study, we present a materials-intrinsic strategy for extending the cycle life of Ge, a promising next-generation anode material,…
Dilute Mg-Zn wires are of great interest for biodegradable small-bone fixation, as magnesium degradation can support bone-related processes, while low zinc additions may provide biological benefits without compromising biocompatibility. In…
Reliable optical control of valley degrees of freedom in moir\'e excitons requires that the emitted polarization faithfully reflect the underlying valley state. Here, we show that linearly polarized photoluminescence from WSe2/WS2 moir\'e…
A suite of classifiers was developed to distinguish experimentally synthesized zeolites from computationally predicted zeolite-like structures. Using convolutional neural networks applied to 3D volumetric grids, these classifiers achieve…
We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stability, with a threefold improvement over previous approaches.…
Altermagnets have zero net magnetization yet feature spin-split bands. Here, we investigate how slow lattice vibrations (phonons) influence both the intrinsic and externally induced spin polarizations in two-dimensional $d$-wave…
Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are…
Multiferroic domain walls in functional oxides exhibit properties distinct from the bulk and are increasingly exploited as active elements in nanoelectronic and photonic devices. Deterministic control of domain populations has typically…
Exciton-phonon interactions in transition metal dichalcogenides (TMD) are strong and lead to phenomena such as coherent phonon generation. When stacked and twisted, their properties can be tuned by the twisting angle. In experiments with…
The RPO4 orthophosphates (R = rare earth element) have recently attracted a wide interest due to the strong coupling between their electronic, orbital and structural ordering parameters resulting in a variety of functional properties.…
Polar metals, materials in which electric polarisation and metallicity coexist, are exceptionally rare because itinerant electrons screen long-range dipoles and favour centrosymmetric structures. Engineering polar textures in a conducting…
Zn(imidazolate)$_2$ metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have investigated phase transitions, phase diagram and relative…
Sensitive biomarker detection in physiological fluids is often limited by Debye screening, which suppresses electrostatic signals at sensor surfaces. Here we report a sensing approach based on flexoelectric resonance in silicon nanowire…