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Miao Zhou

Publications and source records attributed to Miao Zhou.

14 recordsLinked to original sources

Towards Long-Horizon Vessel Trajectory and Destination Forecasting with Reasoning Large Language Models

Long-horizon maritime trajectory prediction is important for shipping management, logistics planning, and maritime risk analysis, yet month-level forecasting remains insufficiently studied. Existing deep learning methods mainly focus on short- and mid-term coordinate extrapolation and often struggle to preserve route feasibility and destination correctness over extended horizons. This paper investigates joint long-horizon vessel trajectory and destination forecasting with reasoning-capable large language models, and develops a Maritime LLM post-training framework based on Reinforcement Learning with Verifiable Reward (RLVR). An AIS-based benchmark is constructed with 60-day historical trajectories and 30-day forecasting horizons, where trajectories are converted into semantic textual representations for RL prompt construction. RLVR aligns LLMs with maritime forecasting objectives by enforcing physical validity, providing early-weighted trajectory supervision, and evaluating destination correctness through hierarchical matching and curriculum learning. Experimental results show that RLVR-trained LLMs substantially improve over zero-shot LLMs and representative deep learning baselines, especially on destination-related metrics. Among the evaluated RLVR-trained variants, 4B LLMs achieve the best overall performance, suggesting that reward-compatible optimization and task-specific capacity matching are more important than simply using larger 8B or 14B LLMs. The results also show that LSTM remains a strong deep learning baseline under limited fine-tuning data, while Transformer-style spatio-temporal models typically require larger datasets and richer structured inputs. Overall, this work advances semantic, verifier-aligned maritime forecasting for operational decision support.

cs.AI

Dopability limits in Al-rich AlGaN alloys for far-UVC LEDs

Transitioning to solid-state ultraviolet (UV) lighting is critical for reducing global energy utilization to meet net-zero targets. AlGaN-based far-UVC LEDs offer a mercury-free, energy-efficient alternative to conventional mercury lamps, yet their performance is severely bottlenecked by poor carrier injection at Al compositions exceeding 80\%. Point defects are known to significantly affect carrier concentrations and radiative recombination efficiency, however, systematic studies of point defects in AlGaN alloys remain scarce. In this work, we investigate intrinsic and extrinsic defects in high-Al-content Al$_{1-x}$Ga$_x$N alloys ($x$ = 1/6, 1/4, and 1/3). We reveal that explicit alloy modeling and proper treatment of the temperature dependence of the band gap are essential to bring calculated carrier concentrations in line with experimental observations. We uncover that Si dopants preferentially substitute minority Ga atoms, forming compensating negative-\textit{U} \textit{DX} centers in Al-rich environments that severely limit n-type conductivity. We identify carbon as the most detrimental unintentional impurity, while the impact of oxygen and hydrogen is negligible in Si-doped samples typically used for devices. These findings highlight the significance of explicit alloy modeling and provide valuable insights into the design of AlN-based alloys.

cond-mat.mtrl-sci

Chat2SPaT: A Large Language Model Based Tool for Automating Traffic Signal Control Plan Management

Pre-timed traffic signal control, commonly used for operating signalized intersections and coordinated arterials, requires tedious manual work for signaling plan creating and updating. When the time-of-day or day-of-week plans are utilized, one intersection is often associated with multiple plans, leading to further repetitive manual plan parameter inputting. To enable a user-friendly traffic signal control plan management process, this study proposes Chat2SPaT, a method to convert users' semi-structured and ambiguous descriptions on the signal control plan to exact signal phase and timing (SPaT) results, which could further be transformed into structured stage-based or ring-based plans to interact with intelligent transportation system (ITS) software and traffic signal controllers. With curated prompts, Chat2SPaT first leverages large language models' (LLMs) capability of understanding users' plan descriptions and reformulate the plan as a combination of phase sequence and phase attribute results in the json format. Based on LLM outputs, python scripts are designed to locate phases in a cycle, address nuances of traffic signal control, and finally assemble the complete traffic signal control plan. Within a chat, the pipeline can be utilized iteratively to conduct further plan editing. Experiments show that Chat2SPaT can generate plans with an accuracy of over 94% for both English and Chinese cases, using a test dataset with over 300 plan descriptions. As the first benchmark for evaluating LLMs' capability of understanding traffic signal control plan descriptions, Chat2SPaT provides an easy-to-use plan management pipeline for traffic practitioners and researchers, serving as a potential new building block for a more accurate and versatile application of LLMs in the field of ITS. The source codes, prompts and test dataset are openly accessible at https://github.com/yuewangits/Chat2SPaT.

cs.AI

High-yield production of quantum corrals in a surface reconstruction pattern

The power of surface chemistry to create atomically precise nanoarchitectures offers intriguing opportunities to advance the field of quantum technology. Strategies for building artificial electronic lattices by individually positioning atoms or molecules result in precisely tailored structures but lack structural robustness. Here, taking the advantage of strong bonding of Br atoms on noble metal surfaces, we report the production of stable quantum corrals by dehalogenation of hexabromobenzene molecules on a preheated Au(111) surface. The byproducts, Br adatoms, are confined within a new surface reconstruction pattern and aggregate into nanopores with an average size of 3.7+-0.1 nm, which create atomic orbital-like quantum resonance states inside each corral due to the interference of scattered electron waves. Remarkably, the atomic orbitals can be hybridized into molecular-like orbitals with distinct bonding and anti-bonding states. Our study opens up an avenue to fabricate quantum structures with high yield and superior robustness.

cond-mat.mtrl-sci

π-Conjugation in Epitaxial Si(111)-($\sqrt3$$\times$$\sqrt3$) Surface: an Unconventional "Bamboo Hat" Bonding Geometry for Si

The newly observed ($\sqrt3$$\times$$\sqrt3$) surface reconstruction in heteroepitaxial Si(111) thin films on metal substrates is widely considered as a promising platform to realize 2D Dirac and topological states, yet its formation mechanism and structural stability are poorly understood, leading to the controversial terminology of "multilayer silicene". Based on valence bond and conjugation theory, we propose a π-conjugation plus charge-transfer model to elucidate such a unique "bamboo hat" surface geometry. The formation of planar ring-shaped π-conjugation and charge transfer from the rings to upper buckled Si atoms greatly lower the surface dangling bond energy. We justify this unconventional Si structural model by analyzing from first-principles surface energies and surface stress tensors as a function of strain. Within the same formalism, additional metastable surface reconstructions with the similar "bamboo hat" features are predicted which opens possibilities to other exotic electronic states in silicon.

cond-mat.mtrl-sci

Formation of Ideal Rashba States on Layered Semiconductor Surfaces Steered by Strain Engineering

Spin splitting of Rashba states in two-dimensional electron system provides a promising mechanism of spin manipulation for spintronics applications. However, Rashba states realized experimentally to date are often outnumbered by spin-degenerated substrate states at the same energy range, hindering their practical applications. Here, by density functional theory calculation, we show that Au one monolayer film deposition on a layered semiconductor surface beta-InSe(0001) can possess "ideal" Rashba states with large spin splitting, which are completely situated inside the large band gap of the substrate. The position of the Rashba bands can be tuned over a wide range with respect to the substrate band edges by experimentally accessible strain. Furthermore, our nonequilibrium Green's function transport calculation shows that this system may give rise to the long-sought strong current modulation when made into a device of Datta-Das transistor. Similar systems may be identified with other metal ultrathin films and layered semiconductor substrates to realize ideal Rashba states.

cond-mat.mtrl-sci

Structural, electronic, and magnetic properties of tris(8-hydroxyquinoline)iron(III) molecules and its magnetic coupling with ferromagnetic surface: first-principles study

Using first-principles calculations, we have systematically investigated the structural, electronic, and magnetic properties of facial (fac-) and meridional (mer-) tris(8-hydroxyquinoline)iron(III) (Feq3) molecules and their interaction with ferromagnetic substrate. Our calculation results show that for the isolated Feq3, mer-Feq3 is more stable than the fac-Feq3; and both Feq3 isomers have a high spin-state of 5 μB as the ground state when an on-site Hubbard-U term is included to treat the highly localized Fe 3d electrons; while the standard DFT calculations produce a low spin-state of 1 μB. These magnetic behaviors can be understood by the octahedral ligand field splitting theory. Furthermore, we found that fac-Feq3 has a stronger bonding to the Co surface than mer-Feq3 and an anti-ferromagnetic coupling was discovered between Fe and Co substrate, originating from the superexchange coupling between Fe and Co mediated by the interface oxygen and nitrogen atoms. These findings suggest that Feq3 molecular films may serve as a promising spin-filter material in spintronic devices.

cond-mat.mtrl-sci

Formation of quantum spin Hall state on Si surface and energy gap scaling with strength of spin orbit coupling

For potential applications in spintronics and quantum computing, it is desirable to place a quantum spin Hall insulator [i.e., a 2D topological insulator (TI)] on a substrate while maintaining a large energy gap. Here, we demonstrate a unique approach to create the large-gap 2D TI state on a semiconductor surface, based on first-principles calculations and effective Hamiltonian analysis. We show that when heavy elements with strong spin orbit coupling (SOC) such as Bi and Pb atoms are deposited on a patterned H-Si(111) surface into a hexagonal lattice, they exhibit a 2D TI state with a large energy gap of over 0.5 eV. The TI state arises from an intriguing substrate orbital filtering effect that selects a suitable orbital composition around the Fermi level, so that the system can be matched onto a four-band effective model Hamiltonian. Furthermore, it is found that within this model, the SOC gap does not increase monotonically with the increasing strength of SOC. These interesting results may shed new light in future design and fabrication of large-gap topological quantum states.

cond-mat.mes-hall

Epitaxial growth of large-gap quantum spin Hall insulator on semiconductor surface

Formation of topological quantum phase on conventional semiconductor surface is of both scientific and technological interest. Here, we demonstrate epitaxial growth of 2D topological insulator, i.e. quantum spin Hall (QSH) state, on Si(111) surface with a large energy gap, based on first-principles calculations. We show that Si(111) surface functionalized with 1/3 monolayer of halogen atoms [Si(111)-sqrt(3) x sqrt(3)-X (X=Cl, Br, I)] exhibiting a trigonal superstructure, provides an ideal template for epitaxial growth of heavy metals, such as Bi, which self-assemble into a hexagonal lattice with high kinetic and thermodynamic stability. Most remarkably, the Bi overlayer is "atomically" bonded to but "electronically" decoupled from the underlying Si substrate, exhibiting isolated QSH state with an energy gap as large as 0.8 eV. This surprising phenomenon is originated from an intriguing substrate orbital filtering effect, which critically select the orbital composition around the Fermi level leading to different topological phases. Particularly, the substrate-orbital-filtering effect converts the otherwise topologically trivial freestanding Bi lattice into a nontrivial phase; while the reverse is true for Au lattice. The underlying physical mechanism is generally applicable, opening a new and exciting avenue for exploration of large-gap topological surface/interface states.

cond-mat.mtrl-sci

sd2 Graphene: Kagome Band in Hexagonal lattice

Graphene, made of sp2 hybridized carbon, is characterized with a Dirac band, representative of its underlying 2D hexagonal lattice. Fundamental understanding of graphene has recently spurred a surge of searching for 2D topological quantum phases in solid-state materials. Here, we propose a new form of 2D material, consisting of sd2 hybridized transition metal atoms in hexagonal lattice, called sd2 graphene. The sd2 graphene is characterized with bond-centered electronic hopping, which transforms the apparent atomic hexagonal lattice into the physics of kagome lattice that may exhibit a wide range of topological quantum phases. Based on first-principles calculations, room temperature quantum anomalous Hall states with an energy gap of 0.1 eV are demonstrated for one such lattice made of W, which can be epitaxially grown on a semiconductor surface of 1/3 monolayer Cl-covered Si(111), with high thermodynamic and kinetic stability.

cond-mat.mtrl-sci

Mn-doped Thiolated Au$_{25}$ Nanoclusters: Atomic Configuration, Magnetic Properties, and A Possible High-performance Spin Filter

We report an \emph{ab inito} investigation on the ground-state atomic configuration, electronic structures, magnetic and spin-dependent transport properties of Mn-doped Au$_{25}$ nanoclusters protected by thiolate. It is found that the most stable dopant sites are near surfaces, rather than the center positions of the nanoparticles. Transport calculations show that high-performance spin filters can be achieved by sandwiching these doped clusters between two nonmagnetic Au electrodes. The nearly perfect spin filtering originates from localized magnetic moments of these clusters that are well protected by ligands from the presence of electrodes.

cond-mat.mes-hall

Electrical transport across metal/two-dimensional carbon junctions: Edge versus side contacts

Metal/two-dimensional carbon junctions are characterized by using a nanoprobe in an ultrahigh vacuum environment. Significant differences were found in bias voltage (V) dependence of differential conductance (dI/dV) between edge- and side-contact; the former exhibits a clear linear relationship (i.e., dI/dV \propto V), whereas the latter is characterized by a nonlinear dependence, dI/dV \propto V3/2. Theoretical calculations confirm the experimental results, which are due to the robust two-dimensional nature of the carbon materials under study. Our work demonstrates the importance of contact geometry in graphene-based electronic devices.

cond-mat.mes-hall

Adsorbate and defect effects on electronic and transport properties of gold nanotubes

First-principles calculations have been performed to study the effects of adsorbates (CO molecules and O atoms) and defects on electronic structures and transport properties of Au nanotubes (Au(5, 3) and Au(5, 5)). For CO adsorption, various adsorption sites of CO on the Au tubes were considered. The vibrational frequency of the CO molecule was found to be very different for two nearly degenerate stable adsorption configurations of Au(5, 3), implying the possibility of distinguishing these two configurations via measuring the vibrational frequency of CO in experiments. After CO adsorption, the conductance of Au(5, 3) decreases by 0.9G0 and the conductance of Au(5, 5) decreases by approximately 0.5G0. For O-adsorbed Au tubes, O atoms strongly interact with Au tubes, leading to around 2G0 of drop in conductance for both Au tubes. These results may have implications for Au-tube-based chemical sensing. When a monovacancy defect is present, we found that, for both tubes, the conductance decreases by around 1G0. Another type of defect arising from the adhesion of one Au atom is also considered. For this case, it is found that, for the Au(5, 3) tube, the defect decreases the conductance by nearly 1G0, whereas for Au(5, 5), the decrease in conductance is only 0.3G0.

cond-mat.mes-hall

Graphene-based spintronic components

A major challenge of spintronics is in generating, controlling and detecting spin-polarized current. Manipulation of spin-polarized current, in particular, is difficult. We demonstrate here, based on calculated transport properties of graphene nanoribbons, that nearly +-100% spin-polarized current can be generated in zigzag graphene nanoribbons (ZGNRs) and tuned by a source-drain voltage in the bipolar spin diode, in addition to magnetic configurations of the electrodes. This unusual transport property is attributed to the intrinsic transmission selection rule of the spin subbands near the Fermi level in ZGNRs. The simultaneous control of spin current by the bias voltage and the magnetic configurations of the electrodes provides an opportunity to implement a whole range of spintronics devices. We propose theoretical designs for a complete set of basic spintronic devices, including bipolar spin diode, transistor and logic gates, based on ZGNRs.

cond-mat.mtrl-sci