材料科学

Scalable synthesis remains the gate between MOF discovery and industrial deployment, as scale-up know-how is fragmented across disparate reports. We introduce ESU-MOF, a literature-mined dataset and a positive-unlabeled learning strategy…

The discovery of higher-order topological insulator (HOTI) has established a new paradigm for understanding symmetry-constrained boundary electronic states. Here, based on first-principles calculations, we demonstrate the emergence of HOTI…

Crystal structure prediction has traditionally relied on prototype-based seeding, approaches that often bias sampling toward known low-energy basins and overlook metastable polymorphs with unconventional symmetries. Here, we introduce…

Altermagnets, recently proposed as a third category of collinear magnets, combine the features of zero net magnetization in antiferromagnets and the spin splitting in ferromagnets. While abundant spectroscopic evidence for altermagnetism…

In recent years, layered kagome magnets have emerged as promising platforms for Berry-curvature engineering and unconventional transport phenomena. Here, we present the single-crystal growth, magnetization, and electrical transport…

Amorphous grain boundary complexions have been shown to increase the plasticity of nanocrystalline alloys as compared to ordered grain boundaries. Here, the effect of an important structural descriptor, amorphous complexion thickness, on…

K-ion intercalation in Prussian blue analogs (PBAs) is a well-established charge storage mechanism in potassium-ion batteries; here, we demonstrate that this same ion intercalation process is the basis for nanoscale resistive switching…

Transition metal dichalcogenides, a family of two-dimensional compounds, are of interest for a range of technological applications. MoS2, the most researched member of this family, is hexagonal, from which monolayers may be isolated. Under…

Magnetism has witnessed remarkable progress in recent decades, largely driven by its potential for next-generation storage devices. However, the classification of magnetic orders, even for fundamental concepts such as ferromagnetism and…

In the rapidly advancing field of materials informatics, nonlinear machine learning models have demonstrated exceptional predictive capabilities for material properties. However, their black-box nature limits interpretability, and they may…

Avalanche-like plastic bursts in crystalline materials follow power law statistics, but the scaling exponents and cutoff parameters vary widely in the literature ($\alpha$ ranging from 1 to 2.2), hindering predictive modeling. Since…

ThCr$_2$Si$_2$-type intermetallics are layered conductors in which crystallographic anisotropy and multiband electronic states often give rise to characteristic magnetotransport phenomena. Here, we report the molecular-beam epitaxy growth…

We systematically explore the design space of ferroelectric hafnium-zirconium oxide (H0.5Z0.5O or HZO) heterostructures for reliable high temperature operation. HZO films are deposited using thermal and plasma-enhanced atomic layer…

Co80Ir20 ferromagnetic thin films have recently been the focus of intensive research because the negative magnetocrystalline anisotropy adds to the shape anisotropy and favors a strong alignment of the magnetization in the film plane for…

The enigmatic puzzle of the Verwey transition in magnetite Fe$_3$O$_4$ has been unresolved for almost a century. We present an ab initio-based model of the polaron transport combining kinetic Monte Carlo and molecular dynamics calculations…

Superhard materials are critical for wear-resistant and high-stress applications. Conventional approaches correlating hardness with elastic moduli derived from DFT calculations enable rapid screening but overlook the strong load dependence…

The co-segregation of impurities in multicomponent alloys has been widely recognized as an effective strategy for tailoring material properties. However, quantitative predictions of co-segregation behavior remain a significant challenge for…

Amorphous grain boundary complexions have been shown to be radiation tolerant interfaces that can also reduce grain boundary embrittlement, marking them as favorable microstructural features. However, the incorporation of these features…

The bulk and surface electronic structure of MoAlB(010) is studied by a combination of angle-resolved photoemission spectroscopy and density functional calculations. The observed bulk Fermi-level crossings agree with the previously reported…

We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobility of dislocations in Indium Phosphide (InP). The models are…