Large language models (LLMs) are increasingly being integrated into first-principles computational workflows, yet their ability to configure scientific calculations remains poorly understood. Here, we introduce INCARBench, a benchmark for evaluating LLMs on input configuration for the Vienna Ab initio Simulation Package (VASP) through both configuration generation and repair tasks. Evaluating 19 model configurations reveals substantial capability differences among current frontier models. While several models achieve high semantic and policy accuracy, task-critical correctness remains substantially lower, demonstrating that parameter-level correctness does not necessarily imply scientifically valid configurations. Failure analysis shows that errors concentrate in physically coupled settings involving DFT+U, magnetism, and correlated materials, where multiple constraints must be satisfied simultaneously. Repair evaluation further reveals that correcting incorrect settings and preserving already-valid configurations are distinct capabilities, with configuration preservation remaining a major challenge. These findings establish scientific configuration as a measurable capability of large language models and provide a foundation for developing more reliable AI systems for computational materials science.
The performance of carbon nanotube (CNT) cables, a contender for copper-wire replacement, is tied to its metallic and semi-conducting-like conductivity responses with temperature; the origin of the semi-conducting-like response however is an underappreciated incongruity in literature. With controlled aspect-ratio and doping-degree, over 61 unique cryogenic experiments including anisotropy and Hall measurements, CNT cable performance is explored at extreme temperatures (65 mK) and magnetic-fields (60 T). A semi-conducting-like conductivity response with temperature becomes temperature-independent approaching absolute-zero, uniquely demonstrating for the first time the necessity of heterogeneous fluctuation induced tunneling; complete de-doping leads to localized hopping, contrasting graphite’s pure metallic-like response. High-field magneto-resistance (including novel +22% longitudinal magneto-resistance near room-temperature) is analyzed with hopping and classical two-band models, both yielding a similar parameter useful for conductor development. Varying field-orientation angle uncovers significant two- and four-fold symmetries that are shown to be from Aharonov-Bohm-like corrections to the curvature-induced bandgap, a first for macroscale CNT fibers. Tight-binding calculations using Green's Function formalism model the largest, coherent transport to-date in commensurate CNT bundles in magnetic-field, revealing non-uniform transmission across bundle cross-sections with doping restoring uniformity; independent of doping, transport in bundle-junction-bundle systems are predominantly from CNTs adjacent to the other bundle—demonstrating that smaller bundles are more efficient for electronic transport. The final impact is predicting the ultimate conductivity of heterogeneous CNT cables using temperature and field-dependent transport, surpassing conductivity of traditional metals.
Developing mild, energy-efficient, and scalable synthetic strategies for advanced functional materials is essential for sustainable chemistry. However, the efficiency of photocatalysis, a promising solar-driven solution, is often severely limited by the severe recombination of charge carriers. Herein, we report a scalable and mild in situ anion-exchange process-a core green chemistry approach-to precisely engineer the nano-interface of a g-C3N4/Bi-based heterojunction. This sustainable synthesis strategy co-regulates pi-excitons and oxygen vacancies (VO), establishing a powerful vacancy-exciton synergistic effect. As confirmed by in situ spectroscopy and DFT calculations, this synergy engineers a rapid hole-transfer channel while creating robust electron traps, culminating in a remarkable 72% enhancement in interfacial charge separation efficiency. As a result, the engineered photocatalytic system demonstrates exceptional performance and stability, achieving rapid degradation of diverse antibiotics and complete inactivation of pathogenic bacteria using visible light as a sustainable energy source. This study offers a new paradigm for the rational design of robust catalysts based on green chemistry principles, demonstrating the potential of mild synthesis to achieve precise atomic-level control for practical, high-performance systems.
Successful TiO 2 infiltration into PAN fibers through Vapor Phase Infiltration (VPI) was shown, and they were converted to CFs@TiO 2 via carbonization. Used for photocatalytic dye degradation, proving VPI-derived CFs@TiO 2 as durable photocatalysts.
Spin-charge interconversion provides the essential link between spin information and electrical signals in spintronic devices. In spin-orbit coupled systems, spin-charge interconversion can contain multiple components associated with different spin-polarization directions, reflecting the underlying spin texture. Tuning this spin texture therefore provides a way to control not only the magnitude of spin-charge interconversion, but also the balance among its different components. Graphene-based van der Waals heterostructures provide an attractive platform for this purpose because interfacial spin-orbit coupling can host multiple spin-charge interconversion channels that couple to different spin-polarization directions. Here, we demonstrate electric-field control of spin texture in a dual-gated HfS_2/graphene van der Waals heterostructure, where independent control of carrier density and vertical electric field allows us to disentangle electrostatic doping from electric field-induced spin-orbit effects. Nonlocal spin precession measurements show that near zero vertical electric field, spin-charge interconversion is dominated by a spin Hall component with out-of-plane spins. Increasing the vertical electric field enhances additional in-plane spin components with Rashba-Edelstein-like character, including both parallel and perpendicular to the charge current contributions. These results provide experimental evidence that a vertical electric field can reconfigure the effective spin texture and control the corresponding spin-charge interconversion components, demonstrating electrical tunability of spin-orbit functionalities.
