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Physics Condensed Matter Materials Science

cond-mat.mtrl-sci Watch Materials Science

Tuesday 14 April

Materials Science

Damage dose dependence of deuterium retention in high-temperature self-ion irradiated tungsten

Mikhail Zibrov, Thomas Schwarz-Selinger, Michael Klimenkov et al. (+1 more)

Recrystallized tungsten (W) samples were irradiated by 20 MeV self-ions at 1350 K to peak damage doses in the range of 0.001-2.3 dpa. The irradiation-induced defects were then decorated with deuterium (D) by a gentle D plasma exposure ($<5$ eV/D, $5.6 \times 10^{19}$ $\text{D} / (\text{m}^2 \text{s})$) at 370 K. The D depth profiles in the samples were measured using $\rm D(^{3}He,p)\alpha$ nuclear reaction analysis. The maximum trapped D concentration evolves differently with the damage dose compared with the previously studied irradiations at 290 K and 800 K. At the damage doses below 0.1 dpa, the D concentrations are lower than those after the irradiation at 800 K. At higher damage doses, the D concentrations exceed the 800 K values and reach 1.7 at.% at 2.3 dpa, showing no clear tendency towards saturation. Transmission electron microscopy revealed the presence of nm-sized voids in the samples irradiated at 1350 K, in contrast to the ones irradiated at 290 K and 800 K. Thermal desorption spectroscopy (TDS) indicates that the dominant D trapping sites are different compared to the irradiations at 290 K and 800 K. Reaction-diffusion simulations show that the TDS spectra can be described by assuming that D is trapped as $\rm D_2$ gas in the void volume and as D atoms at the void surface.
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All authors Mikhail Zibrov, Thomas Schwarz-Selinger, Michael Klimenkov, Ute Jäntsch

Materials Science

Symmetry breaking structural relaxation and optical transitions of native defects and carbon impurities in LiGa$_5$O$_8$

Klichchupong Dabsamut, Adisak Boonchun and Walter R. L. Lambrecht

LiGa$_5$O$_8$ in a spinel type structure has recently been claimed to be an unintentional p-type ultra-wide-band-gap oxide semiconductor. While previous computational work did not yet identify the origin of p-type doping and in fact predicted insulating behavior by compensation of deep acceptors by shallow donors, defect characterization in terms of its optical signatures remains important. Rather than focusing on thermodynamics transition levels, as in earlier work, this present paper focuses on the vertical transitions in a defect configuration diagram of defects in different charge states, representing absorption and emission processes involving carrier capture/emission from/to band edges. In addition, the structural relaxation of several native defects is revisited by allowing for more complex symmetry-breaking distortions in an effort to reconcile conflicting results in the previous literature. Special attention is given to the Li vacancy because it is the shallowest native acceptor. For this defect, the previously reported transition levels are revised on the basis of symmetry-breaking relaxations. The structural relaxations, band structures, and densities of states are compared between the symmetry-broken polaronic and symmetry-conserving non-polaronic states. Finally, we also study carbon impurities, which are likely to originate from growth methods involving organic precursors.
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Materials Science

Electrochemical Performance of Gold Monolayers for Lithium-Ion Batteries: A First Principles Study

Ajay Kumar, Pritam Samanta and Prakash Parida

Being motivated by recent synthesis of a monolayer of gold, named goldene, from the nano-laminated ternary ceramic phase of Ti3AuC2, we are proposing two phases of goldene viz. goldene-I and goldene-II as anode material for Lithium-Ion batteries using first principles study. This innovative goldene-I monolayer, composed of triangular motifs of gold atoms, exhibits remarkable properties owing to its unique geometric configuration and intrinsic stability. In contrast, a theoretical structure known as goldene-II, featuring a combination of triangular and hexagonal motifs, has been proposed. This structure possesses intrinsic, periodically distributed pores among Au atoms and demonstrates structural integrity and mechanical robustness, even under lithium adsorption. The electronic band spectra and projected density of states reveal the metallic nature of both phases of goldene. Electrochemical evaluations reveal that goldene-II offers favorable lithium-ion adsorption energies, efficient charge transfer, and volumetric capacities. Goldene-I achieves a volumetric capacity of 0.713 Ah/cm3, while goldene-II reaches 0.783 Ah/cm3, confirming its high suitability for lithium storage volumetric capability. Moreover, goldene-I has an ultra-low barrier height of 15 meV, which supports rapid lithium-ion transport.
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Materials Science

Tuning Structure and Magnetism in Large-Scale 2D Ferromagnet Fe$_3$GeTe$_2$ through Ni Doping

Kacho Imtiyaz Ali Khan, Tauqir Shinwari, Soheil Ershadrad et al. (+13 more)

Two-dimensional ferromagnets with strong perpendicular magnetic anisotropy exhibit magnetic order down to the monolayer thickness, beneficial for energy-efficient spintronic devices. In this work, molecular beam epitaxy has been employed to realize controlled Ni-doping in Fe$_{3}$GeTe$_{2}$ (FGT) epitaxial films. MBE not only enables a large-scale growth of 2D films, but also allows a precise control over thickness and doping. X-ray diffraction and scanning transmission electron microscopy (STEM) reveal the formation of high-quality epitaxial films of pristine and Ni-doped FGT on graphene via van der Waals (vdW) epitaxy. Integrated differential phase contrast STEM images further provide in-depth information on Ni substitution and intercalation into the vdW gaps. Ni incorporation in doped films results in the shrinking of both in-plane and out-of-plane lattice parameters. Superconducting Quantum Interference Device, Hall, and X-ray magnetic circular dichroism measurements were utilized to probe the ferromagnetic properties of the films. Due to both Ni substitution and intercalation into the vdW gaps for Ni-doped FGT films, we observed a suppression of PMA and a drastic reduction in the Curie temperature down to 50 K. Our density functional theory based calculations of structural and magnetic properties further supports and provide deep insights into the variations of magnetic exchange interaction parameters and atom-projected magnetocrystalline anisotropy energies due to Ni doping to understand the experimental observations.
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All authors Kacho Imtiyaz Ali Khan, Tauqir Shinwari, Soheil Ershadrad, Majid Ahmadi, Weiben Li, Hua Lv, Frans Munnik, Adriana I. Figueroa, Manuel Valvidares, Sandra Ruiz-Gómez, Lucia Aballe, Jens Herfort, Michael Hanke, Bart Kooi, Biplab Sanyal, João Marcelo J. Lopes

Materials Science · Cross-listed from physics.app-ph

Thermal Characterization of Buried Interfaces in Multilayer Heterostructures via TDTR with Periodic Waveform Analysis

Mingzhen Zhang, Puqing Jiang and Ronggui Yang

Accurate evaluation of buried thermal interfaces is vital for understanding and optimizing heat dissipation in wide- and ultra-wide-bandgap (WBG/UWBG) semiconductor devices. Conventional time-domain thermoreflectance (TDTR) typically probes only near-surface transport due to its restricted modulation frequency range. Here, we employ a frequency-tunable periodic waveform analysis TDTR (PWA-TDTR) technique to perform depth-resolved thermal measurements on three representative systems: epitaxial {\epsilon}-Ga2O3/SiC, GaN/Si, and mechanically bonded GaN/diamond. By combining broadband multi-frequency probing with sensitivity-guided joint fitting, we quantitively determine interfacial thermal conductance, layer-specific thermal conductivity, and volumetric heat capacity, without requiring destructive sample preparation. The results reveal that the buried Ga2O3/SiC interface exhibits weak phonon transmission due to acoustic mismatch; the transition layers in GaN/Si act as phonon-impedance gradients that redistribute heat flux; and the GaN/diamond boundary remains the dominant thermal bottleneck despite diamond's ultrahigh bulk conductivity. These findings demonstrate that the modulation frequency in PWA-TDTR functions as a tunable probe of depth-dependent phonon transport, directly linking frequency-domain thermal response to interfacial energy transmission. Overall, this work positions PWA-TDTR as a versatile platform for investigating buried nonmetal-nonmetal interfaces in next-generation high-power and optoelectronic materials.
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Materials Science · Cross-listed from physics.app-ph

Anisotropic Thermal Characterization of Suspended and Spin-Coated Polyimide Films Using a Square-Pulsed Source Method

Bingjiang Zhang, Dihui Wang, Tao Chen et al. (+2 more)

Polyimide (PI) thin films are widely used in advanced technologies, yet accurate characterization of their thermal properties remains challenging, as evidenced by significant inconsistencies in reported data and an incomplete understanding of heat transfer mechanisms. In this study, we employ an optical Square-Pulsed Source (SPS) technique to simultaneously measure the in-plane and cross-plane thermal conductivities, as well as the volumetric heat capacity, of PI thin films. SPS is a pump-probe method that utilizes a square-wave-modulated pump laser to induce periodic heating and a probe laser to detect the thermoreflectance response. Thermal properties are extracted by analyzing amplitude signals across multiple modulation frequencies and laser spot sizes. Measurements were conducted on both suspended commercial PI films and spin-coated PI films on fused silica substrates. The results show that spin-coated films exhibit higher cross-plane thermal conductivity and lower anisotropy compared to suspended films, which we attribute to differences in molecular orientation and substrate interactions. These findings provide new physical insights into anisotropic heat transport in polymer thin films and demonstrate the SPS technique as a robust tool for probing microscale thermal phenomena in soft materials.
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All authors Bingjiang Zhang, Dihui Wang, Tao Chen, Heng Ban, Puqing Jiang

Materials Science

Kinetic Arrest of a First Order Phase Transition

Sindhunil Barman Roy

We report a phenomenological theory for the kinetic arrest (KA) of a first-order phase transition, taking the Mott metal-insulator transition in $V_2O_3$ as a test case. By defining a order parameter $\phi$ related to the monoclinic distortion of the high temperature metallic and mapping its Time-Dependent Ginzburg-Landau (TDGL) dynamics onto a disorder-influenced Imry-Wortis landscape, we derive a universal transcendental condition for the mechanism of the kinetic arrest. We demonstrate that epitaxial substrate-induced clamping in (001)-oriented $V_2O_3$ thin films elevates the elastic activation barriers, trapping the high-symmetry corundum phase down to 4.2~K. This structural suppression of the insulating state robustly explains the observed hysteretic $V$-$I$ switching a hallmark of memristive behaviour. Our work identifies a "Mott-Glass" as a structurally arrested non-equilibrium state in the strained thin-film of V$_2$O$_3$. Our work provides a predictive framework for engineering strain-tuned neuromorphic synapses.
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Materials Science

Depth-Resolved Thermal Conductivity of HFCVD Diamond Films via Square-Pulsed Thermometry

Kexin Zhang, Xiaosong Han, Ershuai Yin et al. (+3 more)

The integration of high-thermal-conductivity diamond films onto silicon carbide (SiC) substrates offers a promising pathway for thermal management in high-power electronic devices. Here, we investigate the depth-dependent thermal conductivity of a ~5 {\mu}m-thick diamond film grown on SiC by hot-filament chemical vapor deposition (HFCVD) using square-pulsed source (SPS) thermometry. Electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM) reveal pronounced grain coarsening from the nucleation interface to the film surface. By combining frequency-dependent thermal penetration with a depth-resolved thermal transport model, we quantitatively reconstruct the thermal conductivity profile. The thermal conductivity increases sharply from ~60 W m^(-1) K^(-1) near the nucleation region to ~200 W m^(-1) K^(-1) at the surface, directly reflecting the underlying microstructural evolution. These results provide a physically grounded understanding of graded heat transport in HFCVD diamond and offer practical guidance for engineering diamond-based thermal management layers for next-generation power devices.
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All authors Kexin Zhang, Xiaosong Han, Ershuai Yin, Xin Qian, Junjun Wei, Puqing Jiang

Materials Science · Cross-listed from cond-mat.mes-hall

Gate-Reconfigurable Single- and Double-Dot Transport in Trilayer MoSe2

Seungwoo Lee, Minjun Park, Yunsang Noh et al. (+8 more)

We report gate-controlled quantum-dot transport in a trilayer MoSe2 device that combines a graphite back gate beneath the active region, a separate global gate for conductive access regions, and local top finger gates. In the low-backgate regime, bias spectroscopy shows regular Coulomb-blockade diamonds characteristic of single-dot transport. As backgate is increased, additional low-bias structure develops beyond a simple single-dot pattern, indicating that the electrostatic landscape is reshaped and that a second dot becomes active in transport. In the higher-backgate regime, plunger-gate tuning and two-gate measurements establish a gate-reconfigurable double-dot configuration with two non-equivalent dots whose relative alignment and interdot coupling evolve with gate voltage. These results indicate that trilayer MoSe2 supports electrically reconfigurable single- and double-dot transport in the present device architecture.
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All authors Seungwoo Lee, Minjun Park, Yunsang Noh, Sung Jin An, Soyun Kim, Minseo Cho, Dohun Kim, Takashi Taniguchi, Kenji Watanabe, Minkyung Jung, Youngwook Kim

Materials Science

Enhancing Laser Surface Texturing through Advanced Machine Learning Techniques

Christoph Zwahr, Frederic Schell, Tobias Steege et al. (+1 more)

Laser material processing has emerged as a versatile and indispensable tool in various industries, including manufacturing, healthcare, and materials science. However, the interaction of a lasers with surfaces is highly dependent on a large number of factors, including properties of the laser source such as pulse duration, wavelength and pulse form, as well as properties of the material such as surface roughness, heat capacity and thermal conductivity. Therefore, the optimization of laser texturing processes in regards to specific target geometries while maintaining texture quality and process efficiency is a time consuming task that requires experienced operators with expert knowledge of the process and its components. The complex and nonlinear relationships between the various process, laser and material parameters and the resulting surface topography or functionality are challenging to model analytically. Therefore, the fabrication of large numbers of different parameter variations are typically required to enable empirical modeling and process optimization. Machine learning offers a promising approach to overcoming these challenges, particularly when the interrelations between process parameters are not well understood. It enables effective process optimization, surface property prediction, and automated monitoring-tasks that previously required expert knowledge. This chapter demonstrates the application of machine learning to Laser Surface Texturing techniques. Using algorithms such as neural networks and random forests, surface roughness can be predicted based on laser parameters and material data. This facilitates faster process optimization, reduces experimental effort, and enables predictive visualization - all while maintaining high accuracy.
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All authors Christoph Zwahr, Frederic Schell, Tobias Steege, Andrés Fabián Lasagni

Materials Science · Cross-listed from cond-mat.mes-hall

Polymer-free van der Waals assembly of 2D material heterostructures using muscovite crystals

Ian Babich, Timofey M. Savilov, Natalia A. Mamchik et al. (+14 more)

The advent of van der Waals (vdW) heterostructures has enabled formation of bespoke materials with atomic precision, where numerous quantum and topological phenomena have already been discovered. This atomic-layer tunability, however, comes at a cost: individual 2D layers must be picked up, moved, and placed in a deterministic manner while keeping their interfaces atomically clean. Recent advances in machine learning and robotics place even stronger emphasis on the deterministic aspect of vdW assembly. Current polymer-based transfer methods satisfy neither the determinism nor cleanliness requirements. To this end, solutions are needed where adhesion can be dynamically and deterministically controlled without leaving organic contamination. Here, we present a polymer free transfer technique employing thin muscovite (mica) crystals. Temperature control over mica adhesion enables deterministic pick-up, stacking, and release of 2D materials, while their crystalline, inorganic nature ensures pristine interfaces and suppresses strain. Fully compatible with existing fabrication workflows, this approach enables the assembly of demanding vdW heterostructures, including those with exposed conductive layers, moiré superlattices and suspended membranes. Our method represents a promising strategy for vdW heterostructure fabrication toward its automatization.
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All authors Ian Babich, Timofey M. Savilov, Natalia A. Mamchik, Kristina Vaklinova, Nansi Zhou, Denis S. Baranov, Dmitrii A. Litvinov, Virgil Gavriliuc, Yue Yuan, Amoz Chua, Kenji Watanabe, Takashi Taniguchi, Mario Lanza, Maciej Koperski, Kostya S. Novoselov, Alexey I. Berdyugin, Makars Šiškins

Materials Science

Fe-H melting curve below 3 GPa: Implications for hydrogen in the lunar core

Jun Takeshita, Kei Hirose, Suyu Fu et al. (+2 more)

It has been assumed that hydrogen is negligibly incorporated into core-forming metals below $\sim$3 GPa, and therefore the presence of hydrogen in iron cores of small terrestrial bodies including the moon has not been considered. Here we performed high-pressure melting experiments on the Fe-H system under H$_2$-saturated conditions, combined with synchrotron X-ray diffraction (XRD) measurements. Results demonstrate substantial depression of the Fe-H melting curve compared to that for Fe at 1.0-3.3 GPa, indicating that hydrogen is incorporated into liquid iron even at low pressures less than 1 GPa and the solubility is enhanced with increasing pressure. Based on the density of liquid Fe-H derived from diffuse scattering signal in XRD data, we found that the solubility of hydrogen in liquid iron is about 0.9 wt% at 3.6 GPa and likely enhanced to 1.2 wt% at 5 GPa corresponding to lunar core conditions. The 1.2 wt% H causes 9 % density reduction, which might fully explain the observed density deficit of the lunar core with respect to iron, depending on the density estimate from seismological data.
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All authors Jun Takeshita, Kei Hirose, Suyu Fu, Fumiya Sakai, Koutaro Hikosaka

Materials Science · Cross-listed from physics.comp-ph

Grounded autonomous scrutiny at scale: emergent critique from reproduction of published computational physics papers

Haonan Huang

Autonomous LLM agents now produce complete research artifacts in machine-learning sandboxes, but real computational physics is harder: experiments are first-principles calculations against re-runnable physical ground truth, and meaningful new work almost always builds on a key existing paper. We ask whether such an agent can perform grounded scrutiny of published computational physics - reading a paper, reproducing it from scratch, and surfacing methodological concerns from execution. We deploy a single Claude Opus 4.6 configuration at two complementary scopes. At scale, across 111 open-access Quantum ESPRESSO papers, an autonomous agent runs the read-plan-compute-compare loop and, although never asked to critique, raises substantive methodological concerns on ~42% of papers; 85 of 88 of these critiques (96.6%) surface only after the agent has actually run a calculation, with a reading-only ceiling of 1.8%. Critique emerges from reproduction, not from reading. In depth, on one Nature Communications paper on multiscale device simulation of a 2D-material MOSFET, a fresh agent inheriting a verified reproduction pipeline autonomously produces a 14-concern physics inventory and a complete, submission-form six-page Comment that revises the paper's L_G = 5 nm headline. Two of its L_G = 5 nm headline-challenging attacks - a source-degeneration contact-resistance bound and a Sb-doping degradation ratio - are absent from the published 21-reviewer peer review.
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Materials Science · Cross-listed from physics.optics

Tunable Polariton Canalization in Natural van der Waals Oxide

H. Shiravi, W. Zheng, D. A. Rhodes et al. (+3 more)

Hyperbolic phonon polaritons (HPPs) are coupled oscillations of anisotropic lattice vibrations and electromagnetic fields that confine the latter to the nanoscale, enabling novel nano-polaritonic devices. While HPPs have been identified in multiple layered materials, achieving advanced control and manipulation - particularly polariton canalization for unidirectional energy flow - often necessitates complex device fabrications or crystal modifications. Here we visualize and elucidate the properties of in-plane hyperbolicity in alpha-V2O5, a layered compound with a highly anisotropic permittivity tensor. We show unidirectional Poynting-vector propagation of polaritons in alpha-V2O5 without additional treatments. Combined with theoretical modeling, our infrared nano-imaging studies unveil a novel form of polariton canalization, with its dispersion contour continuously tunable by the incident light frequency. Additionally, we provide a theoretically calculated permittivity phase diagram for tailoring polaritonic wavefronts. These findings suggest that the metal-oxide alpha-V2O5 holds great promise for on-demand light canalization and control at the nanoscale.
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All authors H. Shiravi, W. Zheng, D. A. Rhodes, L. Balicas, H. D. Zhou, G. X. Ni

Monday 13 April

Materials Science · Cross-listed from physics.app-ph

A Diamagnetic, Light-Driven Tesla Engine Based on a Mechanically Displaced, Magnetically Levitated Graphene Disk

Tian Tong, Feng Lin, Wei Zhang et al. (+11 more)

Ferromagnetic materials are widely used in Tesla thermomagnetic engines, whereas diamagnetic counterparts have remained unexplored. Here, we demonstrate the first diamagnetic Tesla engine by exploiting the strong diamagnetism of graphene. A graphene disk, fabricated by stacking graphene sheets, serves as the engine wheel. We first show that the conventional Tesla engine design using a permanent magnet placed near the disk edge to create unbalanced thermomagnetic forces under asymmetric local heating fails to generate rotation. We achieve stable operation by laterally displacing the levitated disk from equilibrium, creating a strong restoring force that drives rotation under light excitation. Calculations and measurements establish the displacement-dependent force, with an optimal offset of 0.8 mm yielding speeds up to 2000 rpm under laser heating and 1000 rpm under direct sunlight. Adding vanes allows the disk to function as a gear, powering a graphene vehicle and transferring energy to another disk. This design utilizes the strong and anisotropic diamagnetism of graphene and paves the way for light-powered sensors, actuators, and micro-vehicles.
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All authors Tian Tong, Feng Lin, Wei Zhang, Runjia Li, Xinxin Xing, Zhuochen Duan, Chunhui Xu, Bing Tu, Zhaoping Liu, Xufeng Zhou, Zhiming Wang, Dong Liu, Jonathan Hu, Jiming Bao

Materials Science · Cross-listed from quant-ph

Fault-tolerant simulation of the electronic structure using Projector Augmented-Waves and Bloch orbitals

Rishabh Bhardwaj, Alexander Reed Muñoz, Travis E. Jones et al. (+1 more)

Strongly correlated materials are a natural target for fault-tolerant quantum computers, but they require tools beyond those developed for molecules. Electronic wavefunctions vary rapidly near nuclei yet remain delocalized across many unit cells, and bulk properties must be converged systematically with respect to finite-size errors. To resolve such issues, we present the Bloch–UPAW framework that combines Bloch-orbital $k$-space structure with unitary projector-augmented-wave (UPAW) augmentation. The UPAW Hamiltonian, expressed directly in the Bloch basis, retains explicit control of Brillouin-zone sampling, and incorporates near-nuclear physics through strictly local on-site corrections. The construction is independent of the underlying one-particle representation, so it applies to both plane-wave and localized bases, and it handles supercells for symmetry-breaking phenomena more efficiently. We derive a linear-combination-of-unitaries decomposition and a block-encoding circuit suitable for qubitization; UPAW augmentation adds one ancilla qubit and no Toffoli gates at leading order relative to a Bloch-only block encoding. Asymptotically, the Toffoli cost scales as $\mathcal{O}(N_k^3)$ when refining the $k$-mesh and as $\mathcal{O}(N_a^{3.5})$ when enlarging the supercell, enabling convergence to be steered by the most favorable route for a given material. Resource estimates for bulk diamond show approximately an order-of-magnitude reduction in Toffoli count relative to prior work on periodic solids.
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All authors Rishabh Bhardwaj, Alexander Reed Muñoz, Travis E. Jones, John Golden

Materials Science · Cross-listed from cs.LG

XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures

Vitor F. Grizzi, Luke N. Pretzie, Jiayi Xu et al. (+1 more)

We present XANE(3), a physics-based E(3)-equivariant graph neural network for predicting X-ray absorption near-edge structure (XANES) spectra directly from atomic structures. The model combines tensor-product message passing with spherical harmonic edge features, absorber-query attention pooling, custom equivariant layer normalization, adaptive gated residual connections, and a spectral readout based on a multi-scale Gaussian basis with an optional sigmoidal background term. To improve line-shape fidelity, training is performed with a composite objective that includes pointwise spectral reconstruction together with first- and second-derivative matching terms. We evaluate the model on a dataset of 5,941 FDMNES simulations of iron oxide surface facets and obtain a spectrum mean squared error of $1.0 \times 10^{-3}$ on the test set. The model accurately reproduces the main edge structure, relative peak intensities, pre-edge features, and post-edge oscillations. Ablation studies show that the derivative-aware objective, custom equivariant normalization, absorber-conditioned attention pooling, adaptive gated residual mixing, and global background term each improve performance. Interestingly, a capacity-matched scalar-only variant achieves comparable pointwise reconstruction error but reduced derivative-level fidelity, indicating that explicit tensorial channels are not strictly required for low intensity error on this dataset, although they remain beneficial for capturing finer spectral structure. These results establish XANE(3) as an accurate and efficient surrogate for XANES simulation and offer a promising route toward accelerated spectral prediction, ML-assisted spectroscopy, and data-driven materials discovery.
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All authors Vitor F. Grizzi, Luke N. Pretzie, Jiayi Xu, Cong Liu

Materials Science · Cross-listed from physics.optics

Atomically-Thin Tsumoite (BiTe) based All-Photonic-Isolator, Information Converter, and Logic-Gate

Saswata Goswami, Caique Campos de Oliveira, Abhijith M.B. et al. (+6 more)

Two-dimensional tsumoite (BiTe), a polymorph of Bi2Te3, has emerged as a promising candidate for nonlinear photonic devices owing to its strong spin-orbit coupling, tunable bandgap, and high carrier mobility characteristics. This work presents a thorough examination of the third-order nonlinear optical response of BiTe dispersions using spatial self-phase modulation (SSPM) spectroscopy. The nonlinear refractive index (n2) and third-order nonlinear susceptibility are quantitatively derived from the diffraction ring patterns, demonstrating third-order nonlinear susceptibility values, similar to or surpassing those of advanced 2D materials. The temporal development and distortion of the SSPM rings are examined using the wind-chime model, and thermal factors influencing the SSPM pattern are analyzed. First-principles electronic band structure studies reveal that the elevated nonlinear susceptibility arises from band dispersion. Direct correlation between carrier transport and third-order nonlinear susceptibility is established. Utilizing these qualities, all photonic devices, including a photonic isolator based on a 2D BiTe-2D hBN heterostructure, are depicted to show asymmetric propagation. A photonic information converter and a logic gate are designed using the cross-phase modulation technique. These findings establish 2D BiTe nanostructure as a formidable nonlinear optical platform for advanced photonic signal processing and integrated photonic applications.
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All authors Saswata Goswami, Caique Campos de Oliveira, Abhijith M.B., Varinder Pal, Vidya Kochat, Pulickel M. Ajayan, Samit K. Ray, Pedro A. S. Autreto, Chandra Sekhar Tiwary

Materials Science

Agentic LLM Reasoning in a Self-Driving Laboratory for Air-Sensitive Lithium Halide Spinel Conductors

Yuxing Fei, Bernardus Rendy, Xiaochen Yang et al. (+7 more)

Self-driving laboratories promise to accelerate materials discovery. Yet current automated solid-state synthesis platforms are limited to ambient conditions, thereby precluding their use for air-sensitive materials. Here, we present A-Lab for Glovebox Powder Solid-state Synthesis (A-Lab GPSS), a robotic platform capable of synthesizing and characterizing air-sensitive inorganic materials under strict air-free conditions. By integrating an agentic AI framework into the A-Lab GPSS platform, we structure autonomous experimental design through abductive and inductive reasoning. We deploy this platform to explore the vast compositional space of lithium halide spinel solid-state ionic conductors. Across a synthesis campaign comprising 352 samples with diverse compositions, the system explores a broad chemical space, experimentally realizing 72% of the 171 possible pairwise combinations among the 19 metals considered in this study. Over the course of the campaign, the fraction of compositions exhibiting both good ionic conductivity (> 0.05 mS/cm) and high halide spinel phase purity increases from 1.33% in the first 75 agent-proposed samples to 5.33% in the final 75. Furthermore, by inspecting the AI's reasoning processes, we reveal distinct yet complementary discovery strategies: abductive reasoning interrogates abnormal observations within already explored regions, whereas inductive reasoning expands the search into broader, previously unvisited chemical space. This work establishes a scalable platform for the autonomous discovery of complex, air-sensitive solid-state materials.
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All authors Yuxing Fei, Bernardus Rendy, Xiaochen Yang, Junhee Woo, Xu Huang, Chang Li, Shilong Wang, David Milsted, Yan Zeng, Gerbrand Ceder

Materials Science

Isolating Exciton Dissociation Pathways in ReSe$_{\text{2}}$

Bradley G. Guislain, Rysa Greenwood, Matteo Michiardi et al. (+13 more)

Strongly bound excitons dominate the optical response in many van der Waals semiconductors, yet distinguishing between the different microscopic processes governing exciton dissociation remains challenging. Using time- and angle-resolved photoemission spectroscopy (TR-ARPES), we independently track exciton and band-edge carrier populations in bulk ReSe$_{\text{2}}$ under resonant excitation. By studying the fluence dependence and polarization-controlled exciton density dependence of the exciton dissociation process, we distinguish between competing processes and identify exciton photoionization as the microscopic dissociation mechanism. These results establish a population-resolved strategy for resolving exciton-to-carrier conversion pathways in strongly excitonic materials.
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All authors Bradley G. Guislain, Rysa Greenwood, Matteo Michiardi, Giorgio Levy, Sergey Zhdanovich, Jerry Icban Dadap, Sydney K.Y. Dufresne, Arthur K. Mills, Dario Armanno, Shawn Lapointe, Francesco Goto, Nicolas Gauthier, Fabio Boschini, Andrea Damascelli, Ziliang Ye, David J. Jones

Materials Science

Surface-enhanced Raman scattering and density functional theory study of selected-lanthanide-citrate complexes (lanthanide: Tb, Dy, Ho, Er, Tm, Yb and Lu)

Hao Jin and Yuko S. Yamamoto

In this study, surface-enhanced Raman scattering (SERS) and density functional theory (DFT) calculations were combined to investigate the SERS spectra of Ln-citrate complexes (Ln: Tb, Dy, Ho, Er, Tm, Yb, and Lu) under 488 and 532 nm excitation. Peak assignment was supported by simulated SERS spectra calculated with an optimized DFT method using large-core effective core potentials. The main bands near 935, 1060, 1315, and 1485 cm-1 were assigned to (C-COO-) + (CH2), (CH2) + (C-O – Ln), sym(COO-) + (CH2), and asym(COO-) + (CH2), respectively. Relative peak intensities were evaluated by normalizing the bands near 935, 1060, and 1485 cm-1 to that near 1315 cm-1. The ratios I_935/I_1315 and I_1485/I_1315 generally increased from Dy-citrate to Lu-citrate, whereas the I_1060/I_1315 ratio decreased. These trends were observed under both excitation wavelengths. The decrease in relative SERS peak intensity of the 1060 cm-1 band is attributed to stronger Ln-O interaction and reduced polarizability change, whereas the increases of the 935 and 1485 cm-1 bands are likely related to changes in local electronic distribution and effective symmetry sensitivity.
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Materials Science

Multiple spiking functionalities in annealing-optimized Ag/Hf$_{0.5}$Zr$_{0.5}$O$_2$-based memristive neurons

Nikita Zhidkov, Andrei Zenkevich and Anton Khanas

Rapid progress of artificial neural network applications in recent years has led to the issue of an unprecedented energy consumption. It can be solved by the implementation of energy efficient hardware based on non-von-Neumann architectures, which requires the development of electronic components emulating the behavior of synapses and neurons. While research of synaptic elements is vast, the technology for fabrication of scalable and highly reproducible neuronal elements is far less developed. In this paper, we demonstrate an artificial neuron with multiple functionalities based on filamentary switching Ag/Hf$_{0.5}$Zr$_{0.5}$O$_2$ (HZO) memristors. To improve the parameters of memristors, we propose a two-step annealing method, which allows for better control of the crystallization of the functional dielectric layer (HZO) as well as of the diffusion of active electrode (Ag) atoms. Furthermore, we demonstrate the leaky integrate-and-fire (LIF) neuronal behavior in multiple spiking modes: time-to-first-spike (TTFS), number of spikes and firing rate coding. Moreover, the neuron operation does not require the additional electronic overhead and is supported solely by a Ag/HZO memristor with a current limiting resistor connected in series. The presented results pave the way for the creation of next generation energy efficient neuromorphic hardware operating on the principles of spiking neural networks.
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Materials Science · Cross-listed from cs.LG

Autonomous Diffractometry Enabled by Visual Reinforcement Learning

J. Oppliger, M. Stifter, A. Rüegg et al. (+7 more)

Automation underpins progress across scientific and industrial disciplines. Yet, automating tasks requiring interpretation of abstract visual information remain challenging. For example, crystal alignment strongly relies on humans with the ability to comprehend diffraction patterns. Here we introduce an autonomous system that aligns single crystals without access to crystallography and diffraction theory. Using a model-free reinforcement learning framework, an agent learns to identify and navigate towards high-symmetry orientations directly from Laue diffraction patterns. Despite the absence of human supervision, the agent develops human-like strategies to achieve time-efficient alignment across different crystal symmetry classes. With this, we provide a computational framework for intelligent diffractometers. As such, our approach advances the development of automated experimental workflows in materials science.
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All authors J. Oppliger, M. Stifter, A. Rüegg, I. Biało, L. Martinelli, P. G. Freeman, D. Prabhakaran, J. Zhao, Q. Wang, J. Chang

Materials Science

Hybrid functional calculation of electrical activity and complexing mechanism of Cu-related defects

Xinyu Shi, Zirui He, An-An Sun et al. (+5 more)

Copper is a detrimental impurity in silicon with high diffusivity and a high tendency to precipitate. Interaction between Cu and other defects is essential for understanding the nature of Cu precipitation in silicon. Despite extensive experimental investigations of Cu-related defects in silicon, a comprehensive understanding remains elusive due to limitations of techniques in resolving defect configurations, as well as inconsistencies between theoretical and experimental results regarding transition levels. Moreover, the underlying formation mechanism of the well-known $\mathrm{Cu_{PL}}$ line is still unclear. In this work, configurations, formation energies, and transition levels of Cu-related defects in silicon are calculated using the HSE06 functional and finite-size correction. Defects involved in this study include $\mathrm{Cu_i}$, $\mathrm{Cu_{Si}}$, Cu-B, Cu-P, and Cu-H. A $\mathrm{Cu_{i4}V}$ model is proposed to explain the discrepancies between theory and experiment about $\mathrm{Cu_{PL}}$ defect. Our calculations may provide insight into the electrically active defects and the early states of Cu precipitation in silicon.
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All authors Xinyu Shi, Zirui He, An-An Sun, Siqing Shen, Yongli Liang, Hao Hu, Shang-Peng Gao, Meng Chen

Materials Science

A unified descriptor framework for hydrogen storage capacity and equilibrium pressure in interstitial hydrides

Seong-Hoon Jang, Di Zhang, Xue Jia et al. (+9 more)

Hydrogen is a promising energy carrier, yet its practical deployment is limited by the lack of storage materials that simultaneously achieve high storage capacity ($w$) and practical equilibrium pressure at room temperature ($P_{\rm eq,RT}$). Interstitial metal hydrides offer fast kinetics and favorable thermodynamics (high $P_{\rm eq,RT}$) but suffer from intrinsically low w. Here, we establish a physically interpretable, data-driven framework to uncover descriptor-property relationships in interstitial hydrides using a curated database of pressure-composition-temperature measurements (Digital Hydrogen Platform, DigHyd) and white-box symbolic regression. Strikingly, the analysis reveals a clear separation of governing mechanisms, in which $w$ is governed by geometric and lattice conditions, captured by the average atomic radius ($\left\langle r_M \right\rangle$) and average thermal conductivity ($\left\langle\kappa\right\rangle$), with an optimal regime of $r_M \sim 1.47 \r{A}$ and relatively low $\left\langle\kappa\right\rangle$. In contrast, $P_{\rm eq,RT}$ is governed by elastic properties, captured by the average shear modulus ($\left\langle G \right\rangle$) and average Poisson's ratio ($\left\langle \nu \right\rangle$), reflecting the role of lattice rigidity and mechanical compliance. These relationships are translated into compositional optimization pathways that follow the descriptor trends above, enabling the design of candidate materials with enhanced w under practical equilibrium conditions ($P_{\rm eq,RT} \sim 0.1$ MPa). This work establishes a general, interpretable strategy for physics-informed design of energy materials systems.
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All authors Seong-Hoon Jang, Di Zhang, Xue Jia, Hung Ba Tran, Linda Zhang, Ryuhei Sato, Yusuke Hashimoto, Yusuke Ohashi, Toyoto Sato, Kiyoe Konno, Shin-ichi Orimo, Hao Li

Materials Science

Pt-wedge squeegee cleaning of two-dimensional materials and heterostructures

Emine Yegin, Doruk Pehlivanoğlu and T. Serkan Kas{\i}rga

The surface of ultra-thin materials plays a crucial role in determining the properties. This is particularly important in two-dimensional (2D) materials where the surface-bulk distinction is no longer present. While mechanical cleaning of two-dimensional materials to remove interfacial and surface contaminants is used to achieve better sample quality, low throughput and the challenging optimization of cleaning procedures hinder their widespread adoption. Here, we report on atomic force microscope (AFM)-based mechanical cleaning with modified AFM cantilevers for high-throughput and easy-to-implement cleaning of 2D materials and their heterostructures. A Pt-wedge is deposited via focused ion beam on the cantilever to improve the mechanical cleaning of samples and streamline the cleaning procedures. We demonstrate that a cleaning rate of 3 {\mu}^2/s can be achieved with our modified cantilevers, compared to the 0.01 {\mu}^2/s effective cleaning rate in pointy-tip cleaning. As showcases, we demonstrate that monolayer WS2 on h-BN exhibits much sharper photoluminescence (PL) emission at room temperature after AFM cleaning, and WS2 monolayers exhibit a higher quality contacts to cleaned Au electrodes as compared to uncleaned electrodes. We also showed that h-BN encapsulated heterostructures can be cleaned rapidly using the improved method. Overall, our results exhibit a feasible and facile path for the large-scale application of AFM-based cleaning of integrated 2D materials.
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Materials Science

Berry curvature and field-induced intrinsic anomalous Hall effect in an antiferromagnet FeTe

Satoshi Okamoto, Adriana Moreo, Naoto Nagaosa et al. (+1 more)

Berry curvature is ubiquitous in condensed matter physics and materials science. Its main consequence is the intrinsic anomalous Hall effect (AHE) in magnetic materials and plays a pivotal role in spintronic applications and quantum technologies. Here, we present a theoretical study of the intrinsic AHE in tetragonal FeTe, a semimetallic van der Waals antiferromagnet with compensated magnetic ordering at low temperatures. Using a realistic spin-fermion model, we demonstrate that FeTe exhibits a large Berry-curvature-driven AHE under an applied magnetic field. Our calculations reveal that the Hall conductivity of this compound is extremely sensitive to temperature and field strength and even exhibits sign reversal, highlighting FeTe as a prototypical platform where magnetism and topology combine to produce robust intrinsic Hall responses. This work establishes FeTe as a promising candidate for exploring quantum transport in low-dimensional correlated systems. We also discuss the implications for recent experimental results of the AHE and ordinary Hall effect reported for FeTe.
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All authors Satoshi Okamoto, Adriana Moreo, Naoto Nagaosa, Stuart S. P. Parkin

Materials Science · Cross-listed from cond-mat.mes-hall

Giant Domain-Wall Hall Magnetoresistance in Magnetic Topological Semimetal

Jinying Yang, Qingqi Zeng, Yibo Wang et al. (+7 more)

Magnetic topological semimetals exhibit emerging magneto-transport behaviors, such as the giant anomalous Hall effect (AHE), chiral Hall effect, and antisymmetric magnetoresistance. In this work, based on the magnetic Weyl semimetal Co3Sn2S2, we report an intriguing longitudinal domain-wall Hall magnetoresistance in multi-domain states. According to a multi-domain model, a concise formula of this Hall magnetoresistance was revealed and verified experimentally. Rather than the real change of longitudinal resistance, this Hall magnetoresistance originates from an additional electric field distribution induced by the transverse giant AHE through the domain wall, which can be directly correlated to the Berry phase of topological Weyl bands. In Co3Sn2S2 devices, the Hall magnetoresistance was an order of magnitude larger than that of conventional magnetic materials, indicating its potential for multi-resistance-state modulation via the Weyl-enhanced AHE.
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All authors Jinying Yang, Qingqi Zeng, Yibo Wang, Meng Lyu, Yang Liu, Xingchen Liu, Xuebin Dong, Binbin Wang, Xiyang Li, Enke Liu

Materials Science

Field-driven triggering of self-induced Floquet magnons in a magnetic vortex

R. Lopes Seeger, G. Philippe, A. Jenkins et al. (+5 more)

We report the experimental control of Floquet magnons in a magnetic vortex. Using microwave spectroscopy of vortex state magnetic tunnel junctions (MTJs), we find that self-induced Floquet sidebands form frequency combs whose existence depend on the vortex core orbit. By shifting the vortex core with an applied magnetic field, we switch the system between regular and Floquet magnons at identical drive conditions, demonstrating hysteretic control of the Floquet spectrum. A nonlinear vortex-magnon model shows that this behavior originates from multiple stable vortex gyration radii created by Floquet-mediated feedback. These results establish magnetic state initialization as a means to switch between regular and Floquet magnons.
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All authors R. Lopes Seeger, G. Philippe, A. Jenkins, L. C. Benetti, A. Schulman, R. Ferreira, J.-V. Kim, T. Devolder

Materials Science

Investigating nucleation-driven phase transitions in neopentyl molecular crystals using infrared thermography and polarised light microscopy

Frederic Rendell-Bhatti, Vinzent G. Hana, Csongor Joba et al. (+2 more)

Sustainable solid-state refrigerants based on barocaloric materials are often limited by thermal hysteresis associated with supercooling effects. Here, we present imaging methods to investigate and compare thermal behaviour and transition kinetics of the barocaloric molecular crystal neopentyl glycol (NPG) with those of a lightly doped derivative, NPG$_{0.99}$PE$_{0.01}$, which incorporates 1 mol % pentaerythritol (PE). We use temperature-dependent polarised light (PL) microscopy and infrared (IR) thermography to correlate phase transition kinetics and local heat-flow with the bulk thermodynamic response obtained from calorimetry. We show that the doped system exhibits reduced supercooling and thermal hysteresis, attributed to increased microstructural disorder and an increase in the number of nucleation events. These findings provide insight into the design of low-hysteresis barocaloric materials for high-efficiency solid-state cooling applications.
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All authors Frederic Rendell-Bhatti, Vinzent G. Hana, Csongor Joba, David Boldrin, Donald A. MacLaren