Materials Literature
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Resolving and controlling the local dynamical properties of covalent organic frameworks (COFs) remains a central challenge, particularly when assembled from large, flexible building units. Here, we combine synchrotron X-ray pair distribution function (PDF) analyses with machine learning-accelerated molecular dynamics…
Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure remains unclear. Here, first-principles calculations reveal a previously overlooked and unusual rhombohedral ferroelectric phase with $R3$ symm…
TiO2 nanocrystals can be fabricated by carving the TiO2 bulk polycrystals using reductive H2-bearing gases, yielding single-crystal [001] nanowire arrays. However, the origin of the strongly anisotropic nanowire morphology during nanocarving remains largely unexplored. In this study, we formulate a 2-D phase-field mod…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in CsPbBr$_\mathrm{x}$I$_\mathrm{3-x}$ perovskites, focusing on how defect mobility can be controlled and th…
The materials science literature encodes decades of experimental knowledge in figures, yet this visual record remains locked away and inaccessible to AI at scale. The core difficulty is structural: most scientific figures are compound, with a single caption describing multiple sub-panels simultaneously, making direct…
Reactive metallic multilayers store chemical energy that can be released rapidly through interdiffusion and intermetallic formation. Predictive control of this heat release requires distinguishing transport and phase-formation processes that occur in rapid succession. Here we combine free-standing nanoscale Ni/Al mult…
Scientific discovery is not only answer generation but revision of the representational regime in which evidence, artifacts, operations, and verifiers are typed. We develop a category-theoretic account of agentic discovery for materials science. In a fixed regime b with schema category S_b, the system state is a copre…
Inverse materials design is shifting materials discovery from forward prediction toward targeted proposal of candidates that satisfy objectives under physical constraints. Here, we review advances in generative crystal structure modeling, multimodal learning, and closed-loop design pipelines for crystalline solids. We…
Crystallographic space-group symmetry $G_{\rm lat}$, determined by atomic species and their spatial arrangement, is one of the most important descriptors in solid-state physics, underlying the classification of electronic states, spectral degeneracies, order parameters, and phase transitions. Yet the symmetry $G$ of a…
Although the density functional theory plus Hubbard $U$ correction method (DFT+$U$) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received limited attention. Here, we implement an algorithm that integrates DFT+$U$ method…
K$_2$Ni$_2$(SO$_4$)$_3$ is a member of the langbeinite family, consisting of two intertwined $S=1$ trillium lattices, out of which one is strongly coupled (strong-TL) and the other is weakly coupled (weak-TL). Further inter-trillium interactions give rise to a highly-frustrated Heisenberg Hamiltonian. Despite ordering…
We calculate the theoretical non-degenerate two photon absorption and three color injected current response tensors for bulk GaAs and Ge$_{1-x}$Sn$_x$ for a range of alloy compositions. In particular, by including a ''pump'' beam we compare two ''schemes'' that are sensitive to mid-infrared photons. In ''scheme I'' we…
We propose encapsulating type-A antiferromagnetic semiconductors between graphene layers to realize a gate-tunable synthetic antiferromagnet with nonrelativistic spin splitting, enabling efficient spintronic transport via graphene. Ab initio calculations and tight-binding models of graphene/MnS/graphene heterostructur…
We report a comprehensive, multi-technique study of bismuth oxide growth on Au(111) under different conditions such as temperature and exposure to molecular oxygen. By combining synchrotron-based X-ray photoelectron spectroscopy and diffraction with low-energy electron diffraction and scanning tunneling microscopy, we…
Machine learning potentials (MLPs) have significantly advanced global crystal structure prediction by enabling efficient and accurate property evaluations. In this study, global structure searches are performed for 11 bismuth-based binary systems, including Na-Bi, Ca-Bi, and Eu-Bi, under pressures ranging from 0 to 20…
Nanoporous Cu produced by chemical dealloying is a promising catalyst for electrochemical CO2 reduction owing to its tunable chemistry, morphology, and surface defect sites. However, how dealloying controls the atomic-scale structure of Cu ligaments and how these features govern catalytic behavior remain unclear, part…
AutoMOOSE is an agentic software framework that converts a natural-language request into an executed, screened, and interpreted MOOSE phase-field simulation. Here, we deploy AutoMOOSE as a agentic software, complementing our prior work which focused on development of the agentic tool. We describe our software framewor…
Early thinking in the field of high entropy oxides (HEOs) emphasized their likely abundance, with combinatorial arguments hinting at a myriad of new materials. The experimental reality has proven more challenging: the stability of HEOs cannot be straightforwardly predicted based on ionic radii, lattice geometry, and c…
The fabrication of highly ordered laser-induced periodic surface structures (LIPSS) on thin metallic films is dictated, predomaninatly, by a synergy of periodic electromagnetic energy deposition and complex fluid dynamics. In this work, we present a combined experimental and theoretical study on the formation of ultra…
The discovery of spin-dependent luminescent properties of negatively charged boron-vacancy centers ($V^-_B$) in hexagonal boron nitride (hBN) enabled a new platform for quantum sensing with van der Waals materials. Particularly, the possibility of performing optically detected magnetic resonance (ODMR) for determining…