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Physics Condensed Matter Materials Science

cond-mat.mtrl-sci Watch Materials Science

Tuesday 1 September

Materials Science · Cross-listed from cond-mat.soft

Optimizing diffusion-limited transport, with applications to electrochemical systems

Manu Mannattil and L. Mahadevan

Transport in certain systems fails when diffusion cannot replenish or remove material from a boundary rapidly enough, causing the boundary concentration to reach a critical minimum or maximum. Motivated by experiments in electrochemical systems that demonstrate this diffusion-limited failure of charge transport, we determine dynamic current protocols that maximize charge transfer subject to a prescribed concentration constraint. The optimal protocol has a "bang-ride" structure: the maximum feasible current is used until the boundary concentration reaches its critical value, after which the current is progressively reduced to maintain that value. For semi-infinite domains, we derive the optimal currents analytically and obtain system-independent upper bounds on their improvement over constant-current operation. We also extend the framework to finite and multilayer domains and show that the same formulation applies to both charging and discharging.
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Materials Science

Metastable defects in III-Nitrides

A.E.Belyaev

Metastable states in III-nitrides (AlN, GaN, InN and their alloys) are an important topic across materials science, device physics, and epitaxial growth because these compounds exhibit multiple competing crystal structures, defect configurations, and phase behaviors that strongly affect optical, electrical, and mechanical properties. The paper is a concise, structured review-style summary covering the main concepts, mechanisms, experimental signatures, theoretical approaches, and device implications. Actions that should be proposed to avoid effect of metastable defects in III-Nitride based devices are discussed. Avoiding metastable defect effects in III nitride devices requires preventing their formation (through growth and doping control), stabilizing their electronic configuration (by annealing or optical activation), and designing device architectures that minimize field- or temperature induced transitions. These combined actions ensure consistent carrier density, higher mobility, and superior optical and electrical reliability in GaN , AlGaN , and InGaN based devices.
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Materials Science

Magnetic quantum defects in a uniaxial antiferromagnetic insulator

Shangfei Wu, Laur Peedu, Zhihao Wang et al. (+12 more)

Point defects have been successfully utilized in various quantum technologies, serving as quantum qubits for quantum computation, single-photon emitters for quantum communication, and nanoscale sensors for quantum metrology. However, their further development faces key challenges, particularly in discovering and exploring suitable defect-host systems that meet the necessary criteria for quantum applications. Here, using polarization-resolved Raman spectroscopy and terahertz absorption spectroscopy, we discover three distinct chromium-vacancy-induced excitations in the uniaxial antiferromagnetic insulator, Cr$_2$O$_3$. These vacancy-induced excitations have an energy scale of a few tens of millielectronvolts and are twofold degenerate, and the lowest one at 64 $cm^{-1}$ is sharp and sensitive to the external magnetic field along the easy-axis direction, particularly close to the spin-flop regime around 6T, where the mode softens from 64 to 27$cm^{-1}$. Based on the defect supercell first-principles calculations, we interpret the mode at 64 $cm^{-1}$ as a local magnetic excitation of the local moment within the chromium vacancy state. Our results establish that the magnetic defect states in Cr$_2$O$_3$ have potential for quantum applications.
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All authors Shangfei Wu, Laur Peedu, Zhihao Wang, Xuecong Wang, Xianghan Xu, Kai Du, Sang-Wook Cheong, Aleksei Boldin, Joosep Link, Ivo Heinmaa, Raivo Stern, Sai Mu, Urmas Nagel, Toomas Rõõm, Girsh Blumberg

Materials Science

Agentic programs: an emerging form of scientific software in computational materials science

Yunsung Lim, Haekwan Jeon, Jaesun Kim et al. (+2 more)

Computational materials science has traditionally delegated algorithmic tasks to computers while leaving scientific judgments to humans. We argue that recent LLM-based agent harnesses enable an emerging form of scientific software, agentic programs, that combine deterministic algorithms with bounded LLM-based judgment, task-specific verification, episodic maturation, and complete delegation in production. We illustrate this concept with DeMARS, an agentic program for constructing atomistic models from experimentally measured disordered crystal structures.
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All authors Yunsung Lim, Haekwan Jeon, Jaesun Kim, Jisu Kim, Seungwu Han

Materials Science

Phase Switchable Photocatalytic Water Splitting via a Paraelectric-Ferroelectric Transition in Zr2Ge2S6 Monolayer: A Comprehensive Theoretical Insights

Jubair Hossan Abir, Tauhidur Rahman, Md. Tanvir Khan et al. (+3 more)

Photocatalytic water splitting (PWS) is a promising technology for addressing the global energy crisis and producing renewable and clean hydrogen fuel. Although numerous 2D materials have recently been proposed as potential photocatalysts, effective strategies for regulating photocatalytic reactions and improving energy conversion efficiency remain limited due to performance regulation challenges. Here, using first-principles calculations, we demonstrate that the photocatalytic activity and energy conversion efficiency of a Zr2Ge2S6 monolayer can be effectively tuned through a paraelectric-ferroelectric phase transition. The Zr2Ge2S6 monolayer exhibits excellent structural stability, favorable mechanical properties, a suitable band gap, optimal band edge positions, and broad-spectrum light absorption. Moreover, the Zr2Ge2S6 monolayer exhibits a higher oxidation potential and a stronger driving force for photogenerated holes to promote oxygen evolution reaction (OER) in the ferroelectric phase. In contrast, the paraelectric phase provides photogenerated electrons with a greater reduction potential and driving force for hydrogen evolution reaction (HER). The solar-to-hydrogen conversion efficiency is also strongly influenced by the phase transition, increasing from 7.71% in the paraelectric phase to 15.31% in the ferroelectric phase because of the improved carrier utilization. Our theoretical investigation not only highlights the crucial role of ferroelectric polarization in photocatalytic water splitting but also provides an effective strategy for tuning the photocatalytic properties of 2D ferroelectric materials through ferroelectric switching.
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All authors Jubair Hossan Abir, Tauhidur Rahman, Md. Tanvir Khan, S.S.B. Pallab, Raihana Shams Islam, Saleh Hasan Naqib

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

Process-Technology Co-optimization for 2D-FETs

Shao-Heng Yang, Jainil Dharmil Shah, Mayukh Das et al. (+15 more)

We present the first experimental machine learning (ML)-enabled Process-Technology Co-Optimization (PTCO) framework for optimizing 2D transition metal dichalcogenide (TMD) FET fabrication directly from statistically meaningful experimental data rather than pure simulation data. We first introduce a transition voltage metric, VTrans, to quantify the gate voltage required for off-to-on switching and reveal its direct correlation with subthreshold swing (SS), highlighting an overlooked switching characteristic that governs both off-state and on-state performance. By integrating automated metric extraction, multi-objective recipe ranking, and predictive modeling, our framework uncovers hidden process-performance correlations and predicts the performance of unexplored fabrication recipes from limited experimental data. Experimental validation shows close agreement with ML predictions, thus demonstrating the framework's ability to efficiently guide gate stack optimization through iterative experimental feedback.
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All authors Shao-Heng Yang, Jainil Dharmil Shah, Mayukh Das, Yuanqiu Tan, Hao-Yu Lan, Hsing-Chien Chien, Himani Jawa, Shalini Tripathi, Marco Antonio Villena, Xiangyu Wu, Daire Cott, Kaustav Banerjee, Pierre Morin, César Javier Lockhart de la Rosa, Gaurav Thareja, Dennis Lin, Joerg Appenzeller, Zhihong Chen

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

Narrow-Sense Type-III Dirac Cones and Additional Flat Lines on a Honeycomb Lattice with Anisotropic Next-Nearest-Neighbor Hoppings

Keita Kishigi and Yasumasa Hasegawa

Critically tilted Dirac cones have attracted considerable attention because of their unconventional electronic properties in two-dimensional massless Dirac-fermion systems. Among them, the narrow-sense type-III Dirac cone is characterized by a flat dispersion along the direction connecting the two Dirac points. Using a tight-binding model on a single-orbital honeycomb lattice, we demonstrate that narrow-sense type-III Dirac cones can be realized by tuning anisotropic next-nearest-neighbor hoppings. Type-I and type-II Dirac cones emerge on either side of the critical point, enabling a systematic investigation of the electronic properties across the type-I, narrow-sense type-III, and type-II regimes. We further find that the present model exhibits additional flat lines in momentum space whose energy coincides with the Dirac-point energy at the narrow-sense type-III critical point. This band structure produces a pronounced enhancement of the density of states at the Fermi energy and, consequently, a substantial enhancement of the electronic specific heat compared with that expected for an ideal narrow-sense type-III Dirac cone. Our results show that the honeycomb lattice with anisotropic next-nearest-neighbor hoppings provides a simple platform for exploring unconventional thermodynamic properties arising from the energy coincidence of narrow-sense type-III Dirac cones and additional flat lines at the Fermi energy.
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Materials Science · Cross-listed from cs.CV

Separating perception from reasoning in vision-language models: a model-free render ceiling for crystal structures

Can Polat, Mustafa Kurban, Erchin Serpedin et al. (+1 more)

Multimodal evaluations cannot say whether a vision-language model misread an image or misreasoned about it, because every existing method for separating the two places a second model in the loop. We introduce the render ceiling, a model-free reference for benchmarks built by rendering known objects: inverting the frozen cameras and re-solving cross-view correspondence recovers exactly the answer the images support. We prove the ceiling fails only through an enumerable set of projection coincidences and certify that set empty on 2,160 rendered crystal structures, so every point of a model's deficit belongs to the model. Across fourteen vision-language models, supplying exact geometry as text lifts every model yet closes under half the gap for thirteen, while a supervised vision model with no language component reads the same images at 0.8952, above every vision-language model. The instrument exposes extraction-stage fabrication that downstream accuracy would misattribute to reasoning, yields camera-placement rules for benchmark builders, and transfers to any benchmark with an invertible forward rendering.
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All authors Can Polat, Mustafa Kurban, Erchin Serpedin, Hasan Kurban

Materials Science

Overcoming the Efficiency-Stability Trade-off in Spin-Orbit Torque Devices with Thermally Robust BCC NiW Alloys

Yu-Ming Pan, Chen-Yi Wei, Yi-Cheng Tsou et al. (+3 more)

The development of high-performance spin-orbit torque (SOT) magnetic memories is fundamentally constrained by a persistent trade-off between spin Hall efficiency, thermal structural stability, and perpendicular magnetic anisotropy in conventional heavy metals. Here, we overcome this limitation by engineering body-centered-cubic (BCC) Ni-doped W alloys as highly efficient and thermally robust spin-current sources. Ni$_{30}$W$_{70}$/CoFeB heterostructures achieve deterministic out-of-plane magnetization switching at an ultra-low critical current density of 1.78 MA/cm$^2$, nearly threefold lower than that of $\beta$-W, while maintaining a high anisotropy field of 8,500 Oe and a thermal stability factor of 57.9. The BCC Ni$_{30}$W$_{70}$ alloy preserves its structural integrity and the perpendicular magnetic anisotropy of the adjacent CoFeB layer after annealing at 450 $^\circ$C, demonstrating robustness under the stringent thermal processing conditions relevant to back-end-of-line integration. Harmonic Hall and ferromagnetic resonance measurements reveal a large spin Hall angle of -0.39 and a high interfacial spin transparency of 0.75, demonstrating efficient spin-current generation and interfacial transmission. First-principles calculations further reveal enhanced intrinsic spin Hall conductivity in W-rich BCC NiW alloys, associated with the Fermi level lying within a spin-orbit-coupling-induced band gap. These findings establish BCC NiW alloys as a scalable and thermally resilient material platform for energy-efficient SOT-MRAM.
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All authors Yu-Ming Pan, Chen-Yi Wei, Yi-Cheng Tsou, Tsung-Yu Pan, Guang-Yu Guo, Chih-Huang Lai

Materials Science

GW and Bethe-Salpeter Theory for Molecular Polaritons, Quasiparticles, and Excitons

Soohaeng Yoo Willow, Gi Beom Sim, Tae Hyeon Park et al. (+6 more)

The electron self-energy is central to quasiparticle theory, yet how an optical cavity enters it remains unclear. We address this question for a molecule in a single-mode cavity using the dipole-gauge Pauli-Fierz Hamiltonian and a coherent-state QED Hartree-Fock reference. The cavity enters through three channels: the static dipole self-energy (DSE) shift of reference orbital energies, direct DSE augmentation of the screened interaction, and the polariton pole carrying the bilinear electron-photon coupling. We benchmark QED-$GW$ ionization potentials (IPs) and electron affinities (EAs) against a cavity $\Delta$-method ladder from QED-HF to correlated wave-function methods, whose cavity-induced shifts agree within 1 meV where directly comparable. For closed-shell molecules with unbound anions, $GW$ systematically overestimates cavity-induced IP redshifts, whereas EA shifts are reproduced nearly quantitatively, although this does not imply comparable accuracy for absolute EAs. For ionic molecules with bound anions, this ordering reverses, consistent with published QED coupled-cluster results. Coupling and detuning scans show that the error is predominantly quadratic in $\lambda$ and DSE-driven rather than resonant. The spectral function develops a polariton-replica photoemission sideband with weight scaling as $\lambda^2$. In the static screened interaction used in the Bethe-Salpeter equation, bare-photon exchange cancels the matching DSE contribution to the direct interaction, while exchange and polariton-screening corrections remain. Their net effect on the lowest excitation is appreciable only for ammonia in the molecules studied. Exciton-binding energies involving unbound anions are strongly basis-dependent and should therefore be viewed as diagnostics of electron-hole interactions rather than basis-converged molecular quantities.
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All authors Soohaeng Yoo Willow, Gi Beom Sim, Tae Hyeon Park, Tae In Kim, D. ChangMo Yang, Mikuláš Matoušek, Jiří Brabec, Libor Veis, Chang Woo Myung

Materials Science

Lead-free piezoelectric perovskites for arterial-pulse e-skin: from configurational complexity to equivariant machine-learning potentials

Sanaa Ismail and Hassan M. E. Azzazy

Continuous, non-invasive monitoring of the arterial pulse is a clinical priority for cardiovascular disease, the leading cause of global mortality. Flexible piezoelectric electronic skins can transduce the 1-10 kPa pressure wave into a self-powered voltage, but the best-performing piezoceramics are lead-based, and their toxicity is incompatible with skin contact and with tightening RoHS/REACH regulation. Among lead-free alternatives, the BaTiO$3$-based solid solution BZT-BCT reaches $d{33} \approx 620$ pC/N near its tricritical morphotropic phase boundary, rivalling soft PZT while remaining biocompatible. Exploiting this in a wearable confronts a sensitivity-flexibility paradox and three computational walls: the combinatorial explosion of atomic configurations in a disordered solid solution, the band-gap error of affordable density-functional approximations, which corrupts leakage and insulation estimates, and the 0 K nature of standard calculations against a 310 K operating temperature. We review lead-free piezoelectrics, morphotropic-boundary physics and fabricated flexible devices, then argue that equivariant machine-learning interatomic potentials — coupled to a tiered functional hierarchy and finite-temperature lattice dynamics — can survey the full configurational ensemble at body temperature and close the gap to a clinically viable lead-free pulse sensor.
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Materials Science · Cross-listed from cond-mat.supr-con

Heavily Sr-Doped La$_{2}$SrNi$_{2}$O$_{7-{\delta}}$ as a Tetragonal Ruddlesden-Popper Phase at Ambient Pressure

Yuhang Zhang, Xue Ming, Cui-Qun Chen et al. (+8 more)

High-temperature superconductivity has been found in bilayer Ruddlesden-Popper (RP) nickelates in bulk samples under high pressure, or in thin films via compressive strain. In the superconducting state, a tetragonal structure with a straight Ni-O-Ni bond along c-axis has been commonly observed, together with the suppression or diminishing of the density-wave orders. Therefore, it remains an open question whether these factors are sufficient for achieving superconductivity at ambient pressure. Here we report the first successful synthesis of heavily Sr-doped La$_{2}$SrNi$_{2}$O$_{7-{\delta}}$ under high-pressure and high-temperature (HPHT) conditions with a flux method. X-ray diffraction and scanning transmission electron microscopy (STEM) confirm that the material adopts a tetragonal (I4/mmm) structure with an 180$^{\circ}$ Ni-O-Ni bond angle along c-axis. Resistance measurements reveal metallic behavior with a low-temperature upturn and no density-wave features are observed. However, neither pressure nor oxygen variation induces superconductivity. Density functional theory calculations indicate that the holes introduced by Sr doping are predominantly doped into the Ni-3d$_{z^2}$ orbital, leading to the appearance of a very large ${\gamma}$ pocket on the Fermi surface at ambient pressure and significantly reducing the occupation of the Ni-3d$_{z^2 }$ orbital. Combining the experimental observations with theoretical calculations, we attribute the absence of superconductivity to the serious deviation from the half-filling state of the Ni-3d$_{z^2 }$ band, which is crucial for the interlayer antiferromagnetic interaction and thus for pairing. Our work unravels important issues for achieving superconductivity in bilayer nickelate system.
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All authors Yuhang Zhang, Xue Ming, Cui-Qun Chen, Wei Chen, Tian-Yi Li, Zhe-Ning Xiang, Qing Li, Bing-hui Ge, Dao-Xin Yao, Xiyu Zhu, Hai-Hu Wen

Materials Science

Optical-Phonon-Enabled Large Lattice Thermal Conductivity Anisotropy in Hexagonal Perovskites Cs$BX_3$ ($B$ = Mg, Cd; $X$ = Cl, Br, I)

Lingzhi Cao, Ying Song, Zhonghao Xia et al. (+2 more)

Materials exhibiting strongly anisotropic lattice thermal conductivity are desirable for thermal-management applications, yet such behavior is commonly associated with layered or quasi-one-dimensional van der Waals crystals and highly anisotropic elastic properties. Here, we investigate lattice thermal transport in the hexagonal perovskites Cs$BX_3$ ($B=$ Mg, Cd; $X=$ Cl, Br, I) using first-principles calculations. At 300~K, the calculated in-plane and out-of-plane lattice thermal conductivities range from 0.13–0.83 and 0.34–6.26~Wm$^{-1}$K$^{-1}$, respectively, corresponding to anisotropy ratios of 2.6–7.5. This pronounced anisotropy is remarkable given the relatively modest elastic anisotropy, characterized by $C_{33}/C_{11}$ = 0.994–1.842. Our analysis reveals that medium-frequency optical phonons provide an efficient out-of-plane heat-transport channel, contrary to the conventional picture in which heat transport is dominated by acoustic phonons. These findings identify face-sharing octahedral frameworks as a promising platform for engineering strong thermal-conductivity anisotropy in mechanically near-isotropic, non–van der Waals crystals.
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All authors Lingzhi Cao, Ying Song, Zhonghao Xia, Jianye Liu, Jiangang He

Materials Science

XUV Transmission Spectroscopy Using a Tabletop High-Harmonic Source

Ryunosuke Takahashi, Soudai Sakoda, Kaede Yamada et al. (+5 more)

High-harmonic generation (HHG) provides a coherent ultrashort-pulse light source in the extreme- ultraviolet (XUV) region and has potential applications in time-resolved spectroscopy and materials characterization. In this study, we constructed an HHG system using a Yb:KGW laser system (PHAROS, Light Conversion) as the driving source and Ar gas as the nonlinear medium. High-order harmonics were observed up to a photon energy of 70.6 eV, corresponding to the 59th harmonic order. As an application of the developed XUV source, we measured the transmission of a Mg thin film and a Si3N4 membrane. In addition, the surface chemical state of the Mg thin film was characterized by X-ray photoelectron spectroscopy (XPS), and the results were compared with the transmission measured using the HHG source. This comparison was used to examine the relationship between the surface condition, including surface oxidation, and the XUV transmission of the Mg thin film. These results demonstrate the applicability of the developed Ar-based HHG source to the characterization of thin-film transmission in the XUV spectral region.
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All authors Ryunosuke Takahashi, Soudai Sakoda, Kaede Yamada, Jumpei Horai, Shigetoshi Tomita, Yuto Shiokawa, Nobuhisa Ishii, Hiroki Wadati

Monday 31 August

Materials Science · Cross-listed from physics.optics

Strong suppression of the photonic density of states in three-dimensional disordered silicon networks

Abraham Aguilar Uribe, Francisco Hernández Alejandre, Mattis Reisner et al. (+4 more)

Photonic bandgaps can open not only in crystalline dielectric materials but also in amorphous structures. Self-uniform amorphous gyroid networks have been proposed as promising disordered photonic architectures. Motivated by numerical studies, we combine direct laser-writing lithography with advanced materials processing to fabricate these structures from high-refractive-index silicon. Spectroscopic measurements at mid-infrared wavelengths reveal pronounced transmission minima. To investigate the formation of photonic band gaps in amorphous structures, we develop polarization-resolved transmission spectroscopy that separates ballistic and multiply scattered contributions, enabling direct identification of the underlying transport regimes. We observe a strong suppression of diffuse transmission, providing direct experimental evidence for a breakdown of conventional diffuse transport associated with a strongly reduced photonic density of states. Together with large-scale numerical simulations, our results establish the presence of a deep photonic pseudogap in an amorphous three-dimensional dielectric material and open new opportunities for observing disorder-induced localization phenomena, including Anderson localization of light.
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All authors Abraham Aguilar Uribe, Francisco Hernández Alejandre, Mattis Reisner, Geoffroy Aubry, Luis S. Froufe-Pérez, Marian Florescu, Frank Scheffold

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

Mixture of Polyconvex Neural Potentials for Parametric Hyperelasticity: Towards Foundation Material Models

Steven J. Yang, Govinda Anantha Padmanabha, D. Thomas Seidl et al. (+1 more)

Hyperelastic constitutive models enable modeling large deformations in elastic solids. In common practice, a strain energy density function is prescribed in advance and model-specific parameters are calibrated from experiments. However, many applications require constitutive models for a family of related materials whose mechanical behavior varies with composition. A fixed constitutive model-form may not capture the full range of behavior across the family, while fitting separate forms does not provide a direct way to predict the response of new compositions. Recent work has developed data-driven constitutive models that learn flexible strain energy functions while incorporating key physical constraints. In this work, we propose using mixtures of convex neural potentials based on input convex neural networks as a modular and data efficient approach to modeling material families. Each potential is convex and monotonic with respect to polyconvex strain invariants, while a conditioning network maps material descriptors to mixture weights. We compare the approach with a monolithic partially input-convex neural network using experimental data from PolyJet 3D-printed materials and a synthetic Gent-type benchmark. Across both benchmarks, the mixture architecture generalized better to material descriptors not seen during training. In the PolyJet experimental benchmark, we showed that the mixture architecture is less sensitive to model hyperparameters, while in the Gent-type benchmark it generalized more reliably with sparse data in the material-descriptor space. These results suggest that representing a material family through a small set of shared convex neural potentials provides a useful structural prior for learning descriptor-dependent constitutive behavior from limited data.
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All authors Steven J. Yang, Govinda Anantha Padmanabha, D. Thomas Seidl, Nikolaos Bouklas

Materials Science

Multi-image Overlap Stitching and Automatic Image Construction for Coherent X-ray Imaging

Starr Boney, Umeshika Dissanayaka, Lillian Rutowski et al. (+2 more)

Direct-space and real-time coherent X-ray imaging (direct-CXI) enables visualization of magnetic-domain structures and dynamics over length scales exceeding the field of view of a single image. However, large-area measurements typically require raster scanning, producing hundreds of partially overlapping images that must be accurately aligned and combined before quantitative analysis can be performed. Here, we present Multi-image Overlap Stitching and Automatic Image Construction for coherent X-ray imaging (MOSAICX), an automated stitching workflow for large-area direct-space coherent X-ray imaging. The workflow consists of image centering, masking, trimming, binarization, hierarchical stitching, and post-processing. To demonstrate the method, we apply it to a dataset comprising 434 direct-CXI images of the antiferromagnetic topological insulator MnBi$_2$Te$_4$. The images are first combined into column reconstructions and subsequently stitched into a single large-area composite image. The resulting reconstruction reveals the complete magnetic-domain and domain-wall landscape over the scanned region while suppressing imaging artifacts and detector defects. The presented workflow provides an efficient approach for processing large direct-CXI datasets and enables visualization and analysis of magnetic-domain structures beyond the field of view of individual measurements.
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All authors Starr Boney, Umeshika Dissanayaka, Lillian Rutowski, Aaron George, Min Gyu Kim

Materials Science

Cryogenic Enhancement of Electron Spin Polarization from a Strained GaAs/GaAsP Superlattice Photocathode

Matt Grau, Colin Kirk, Greg Blume et al. (+7 more)

We report electron spin polarization of 95.0 +/- 0.8 (stat) +/- 2.4 (sys)% from a strained GaAs/GaAsP superlattice photocathode grown by metalorganic chemical vapor deposition (MOCVD) and cooled to dry-ice temperature (195 K). We achieved this polarization with 97.8% circularly polarized excitation light and a quantum efficiency of 0.7% at the peak polarization wavelength. This measurement exceeds the values of previously reported GaAs-based photocathode polarizations, which have clustered near 92% for two decades. We vary the temperature of the cathode and measure the polarization and quantum-efficiency spectra at 295 K, 273 K, 195 K, and 77 K. The polarization rises from 91.2(1)% at 295 K to its maximum at 195 K, while the spectral peak shifts from 775 nm to 739 nm (78 meV) over the full temperature range, tracking the widening band gap. The spectra probe two depolarization mechanisms: a thermalized transport channel that is suppressed on cooling, and energy-dependent hot-electron relaxation that persists and sets the low-temperature saturation. The polarization recovers after a full cooling and warmup cycle and is stable while the quantum efficiency decays, which disfavors surface energy filtering as the origin of the gain. These results indicate that modest cooling to 195 K, for which dry ice suffices, is a practical route to higher-polarization GaAs-based electron sources.
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All authors Matt Grau, Colin Kirk, Greg Blume, John Hill, Sushil Poudel, Alimohammed Kachwala, Marcy Stutzman, Joseph Michael Grames, Sylvain Marsillac, Matt Poelker

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

Smoothed truncated Coulomb potential for periodic Gaussian-basis Hartree–Fock exchange

Gengzhi Yang, Aamy Bakry and Hong-Zhou Ye

Truncated Coulomb (TC) potentials reduce finite-size errors and accelerate thermodynamic-limit convergence in periodic Hartree–Fock (HF) calculations, but their use with Gaussian basis sets is complicated by the evaluation of electron repulsion integrals (ERIs), particularly for nonspherical truncation domains and all-electron calculations. We introduce the smoothed truncated Coulomb (sTC) potential as a systematically improvable approximation to a parent TC potential. A real-space Gaussian convolution smooths the sharp truncation boundary, and a single dimensionless parameter, $\eta$, controls the width of the smoothing window, which can be tightened to systematically approach the TC reference. The smoothing by sTC enables a dual-space algorithm for evaluating periodic Gaussian-basis ERIs that requires neither a large plane-wave basis nor new molecular integral kernels and is applicable to both pseudopotential and all-electron calculations, including the important Wigner–Seitz-cell truncation boundaries. Benchmarks spanning insulating, semiconducting, layered, metallic, and molecular-crystal systems show that sTC-based HF closely reproduces TC results in pseudopotential calculations and extends TC-quality calculations to all-electron settings. Across these systems, sTC substantially improves thermodynamic-limit convergence relative to the probe-charge Ewald method while remaining practical for all-electron calculations in which direct TC-based calculations are computationally challenging.
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Materials Science

Size-Dependent Growth Rates Amplify Infinitesimal Asymmetry in Nanocrystals

Sam Oaks-Leaf and David T. Limmer

The kinetic Wulff construction predicts symmetric nonequilibrium shapes when crystallographically equivalent facets share a fixed growth rate. However, nanocrystals grow through finite facets whose nucleation barriers and ligand coverages depend on facet size. Here we develop a size-dependent kinetic construction and show that as a consequence infinitesimal seed asymmetries can be amplified into strongly asymmetric nanocrystal morphologies even when all symmetry-related facets obey the same microscopic growth law. Spatially heterogeneous nucleation rates and boundary limited growth generate facet growth velocities that depend on size, and deterministic shape evolution translates these local rates into global shape symmetry breaking. We illustrate the mechanism of persistent anisotropic growth on square and triangular lattices in two dimensions and on FCC seeds in three dimensions, where cuboctahedra can evolve toward rods or tetrahedra depending on which facet-area perturbations are amplified.
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Materials Science

Magnetic frustration and non-collinear textures in layered Gd magnets

Vladislav Borisov, Rohit Pathak, Sagar Sarkar et al. (+2 more)

Using scale-bridging simulations based on electronic structure theory and atomistic spin dynamics, we investigate the magnetic properties of skyrmionic GdRu$_2$Si$_2$ and GdRu$_2$Ge$_2$ layered rare-earth magnets and similar Gd-based compounds (GdAu$_2$Si$_2$, GdAu$_2$Ge$_2$, GdAg$_2$Si$_2$ and GdAg$_2$Ge$_2$). By studying the trends across this structural family, we confirm the importance of magnetic frustration and dipolar interactions for the stability of non-collinear and skyrmion phases. Furthermore, our calculations predict promising opportunities for chemical tuning of these magnets in terms of the balance between various exchange interactions and the character of the magnetic anisotropy. These changes lead to the formation of new types of skyrmions that are stable in a wide range of applied external magnetic field. In particular, we propose partial alkali-metal substitution of Gd in GdRu$_2$Si$_2$ leading to GdKRu$_4$Si$_4$, GdRbRu$_4$Si$_4$, GdCsRu$_4$Si$_4$ as well as GdYRu$_4$Si$_4$ compounds, and suggest that it is likely to result in an ordered layered structure, similarly to previously reported iron pnictides like CaKFe$_4$As$_4$.
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All authors Vladislav Borisov, Rohit Pathak, Sagar Sarkar, Anna Delin, Olle Eriksson

Materials Science · Cross-listed from cs.LG

Generative artificial intelligence for reliable mechanistic reasoning for corrosion

M N Bharath, R K Singh Raman and Alankar Alankar

Corrosion accounts for approximately 4% of global GDP, and reliable prediction is essential for timely mitigation. Machine learning effectively predicts corrosion rates from composition, microstructure, and environmental variables, but cannot explain the underlying mechanisms. A reliable approach in safety-critical materials engineering requires not only accurate retrieval but also mechanistically defensible reasoning, a capability that existing factuality metrics cannot assess. This work presents a domain-adapted retrieval-augmented generation framework for corrosion knowledge synthesis, demonstrated on magnesium alloy corrosion. Three open-weight language models (Llama-3.1-8B, Qwen-2.5-7B, Mistral-7B) are fine-tuned on 3,309 expert-verified question-answer pairs from 840 peer-reviewed papers and integrated with a hybrid dense-lexical retrieval pipeline. Retrieval augmentation produces Token F1 gains of 143-194%, with system faithfulness of 0.964 and context recall of 0.988. Blind external validation on newly published literature and in-house electrochemical data confirms trend-level generalisation. Reason Map, a proposition-graph framework, is further introduced; it independently constructs directed evidence graphs from generated answers and retrieved literature, enabling systematic detection of causal direction inversions and unsupported inferential leaps that flat factuality metrics cannot expose. The modular architecture can be applied across domains, offering a generalizable blueprint for trustworthy AI-assisted knowledge synthesis to circumvent corrosion, which can also be applied to other engineering domains.
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Materials Science · Cross-listed from physics.acc-ph

Modernization and Statistical Validation of a Multilayer TRIM.SP Code for Low-Energy Muon and Ion Implantation

Zaher Salman, Ryan M. L. McFadden and Thomas Prokscha

We describe the staged modernization of a local multilayer TRIM.SP implementation, denoted TRIM.SP-NL. The work included behavior-preserving refactoring, correction of localized bookkeeping and initialization defects, support for more than five elements per layer, reproducible build modes, and a runtime-selectable random-number-generator (RNG) interface. The RANLUX RNG remains the default reference backend, while PCG32 and xoshiro256** provide faster alternatives without changing the input-deck format. The code validation combined exact regression testing with statistical comparisons over 13 representative target multilayer configurations, comprising 143 energy-configuration points per backend and 429 simulations in total. Across the test suite, PCG32 and xoshiro256** reduced runtime by factors of 1.98 and 2.01, respectively. The implanted, backscattered, and transmitted fractions, as well as the mean implantation depths, range straggling, and representative depth profiles showed no systematic RNG dependence. Together with a Node.js-based graphical interface for setup, scans, and result collection, the Fortran engine forms the open-source TRIM.SP-NL Workbench.
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Materials Science

Fermi-Level Metal-d Character of Group-6 Bis-Hexahapto Bilayer Graphene

Mingguang Chen

Superconductivity in graphite intercalation compounds requires occupancy of a carbon-derived interlayer band filled by charge from an electropositive intercalant. Bis-hexahapto (eta6-eta6) coordination binds transition metals covalently to two graphene sheets with little charge transfer: the mechanism defining this chemistry removes the donation that superconductivity rests on. We ask, for group-6 Cr, Mo and W in bilayer graphene, whether Fermi-level states retain the interstitial, carbon-p character of ionic references, with bulk CaC6 and same-cell C12Ca/C12Li controls. Electron-phonon coupling is not computed. At one metal per gallery (C12M), the ionic controls retain 68 and 45 per cent of gallery spectral weight in atom-masked interstitial regions at EF; the group-6 systems retain 15, 22 and 23 per cent. The contrast is compositional: group-6 galleries carry more absolute interstitial weight than C12Li, but projected density of states within +/-0.15 eV of EF is carbon dominated in the ionic references and metal dominated (~73 per cent, of which 89-98 per cent is d) in all three group-6 bilayers. Every system studied is metallic; they differ in what carries the Fermi surface. Zone-centre phonons are clean for all three ordered bilayers; the pristine AA bilayer is not, its unstable mode being the AA-to-AB shear. Geometrically, eta6-eta6 coordination requires AA stacking and reverses the intrinsic Bernal preference by 400-600 meV wherever metal is present. Ordered phases are metastable against bulk metal (+2.9-5.0 eV per atom) but bound against isolated atoms (-1.6-4.1 eV); instability ordering (Cr least, W most) matches Cr > Mo > W reactivity. C12Cr is metallic; tungsten alone carries 0.65 muB. Bis-hexahapto intercalation delivers strong interlayer bonding and a definite AA registry, but not the interlayer-band character of superconducting graphite intercalation compounds.
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Materials Science

Strain-Tunable Spin Relaxation in Germanium from First Principles

Lauren A. Tan, Shaelyn Iyer, Ivan Maliyov et al. (+2 more)

Germanium is a leading platform for semiconductor spin qubits and spintronics. Yet its electron and hole spin dynamics remain understood primarily through phenomenological models. Here, we predict electronic transport and spin relaxation in bulk Ge entirely from first principles, combining hybrid-functional band structures with fully relativistic electron-phonon ($e$-ph) interactions. Without empirical parameters, we predict carrier mobilities, velocity-field curves, and electron and hole spin relaxation times in close agreement with experiments over 100$-$400 K. By resolving spin-flip scattering by valley and phonon mode, we identify the microscopic mechanisms governing spin relaxation and show that spin and momentum relaxation, although both mediated by $e$-ph scattering, are controlled by distinct processes. We further show that compressive biaxial strain enhances the hole spin lifetime by up to two orders of magnitude at 5% strain, through strain-induced valence-band splitting and suppressed spin mixing. This mechanism is directly relevant to Ge-on-Si devices, where strain provides a practical route to engineering long-lived hole spins for quantum technologies.
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All authors Lauren A. Tan, Shaelyn Iyer, Ivan Maliyov, Jinsoo Park, Marco Bernardi

Materials Science

Orbital and Spin Edelstein Effects in KTaO$_3$(110) Two-Dimensional Electron Gases

Hugo Witt, Aravind Raji, Srijani Mallik et al. (+16 more)

The orbital Edelstein effect converts an electric field into a non-equilibrium orbital polarization, opening new opportunities for orbitronics. Although signatures of the orbital Edelstein effect have been reported, its microscopic mechanisms and quantitative validation remain underexplored. Here, by directly linking the atomic structure of KTaO$_3$(110) two-dimensional electron gases to both their calculated and measured electronic band dispersions, we predict and provide experimental evidence for an orbital Edelstein effect that largely counterbalances its spin counterpart. Scanning transmission electron microscopy and electron energy-loss spectroscopy resolve the interfacial atomic configuration, which is used as input for density-functional calculations. Angle-resolved photoemission spectroscopy then confirms the resulting band structure, which is fitted by a tight-binding model enabling computation of the spin and orbital Edelstein responses. Harmonic magnetotransport indicates that a $\sim$20 % contribution from the orbital Edelstein response is necessary to describe the magnitude and anisotropy of the effect. Our results establish KTaO$_3$(110) as a model platform for orbitronics and demonstrate a pathway to generate and harness orbital polarization in quantum oxide systems while also offering new insights into pairing mechanisms in their superconducting state.
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All authors Hugo Witt, Aravind Raji, Srijani Mallik, Börge Göbel, Luis M. Vicente-Arche, Sara Varotto, Julien Bréhin, Gerbold Ménard, Raphaël Salazar, Julien Rault, François Bertran, Patrick Le Fèvre, Isabella Boventer, Ingrid Mertig, Agnès Barthélémy, Alexandre Gloter, Annika Johansson, Nicolas Bergeal, Manuel Bibes

Materials Science

A MOF-reinforced self-foaming sponge for mechanically robust triboelectric membranes with improved resistance to humidity

Tianhuai Xu, Pavel Kulyabin, Fatih Uzun et al. (+4 more)

Porous triboelectric materials offer significant potential for enhancing the performance of triboelectric nanogenerators, yet their practical application is limited by structural instability and humidity-induced performance degradation. In this work, a bio-derived, sustainable polyamide containing disulfide linkages was developed to enable spontaneous formation of a porous dielectric without external templating. Hydrophilic MOF fillers comprising HKUST-1 crystals are incorporated within the porous matrix to reinforce the membrane structure and regulate moisture effects. Mechanical characterization demonstrates that HKUST-1 suppresses pore collapse and improves structural robustness under repeated deformation, while analysis of stress-strain behaviour reveals the critical role of pore stability in achieving stable triboelectric output. In addition, HKUST-1 mitigates humidity-induced charge dissipation by confining water molecules within its framework, giving enhanced triboelectric output stability and reduced performance degradation under increasing relative humidity compared to the neat porous system. This work demonstrates a strategy that integrates self-foamed porous structures, sustainable polymer design, and functional filler reinforcement to engineer mechanically robust and environmentally stable triboelectric systems.
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All authors Tianhuai Xu, Pavel Kulyabin, Fatih Uzun, Alejandra Sophia Lozano-Pérez, Ketan Pancholi, Amit Kumar, Jin-Chong Tan

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

Interfacial Spin-to-Charge Conversion in Sputtered MoTe2 Heterostructures Probed by Spin Pumping and Spin-Torque Ferromagnetic Resonance

J. L. Costa, E. Santos, E. L. T. França et al. (+2 more)

Transition metal dichalcogenides (TMDs) and their Weyl semimetal phases, such as MoTe$_2$, have attracted significant attention for spin-orbit torque applications due to their efficient charge-to-spin conversion. However, whether this conversion originates predominantly from the bulk or the interface remains unclear. Here, we investigate spin-charge interconversion in MoTe$_2$ using spin-pumping and spin-torque ferromagnetic resonance (SP-FMR and ST-FMR). Thickness-dependent measurements reveal large spin-to-charge conversion and spin-torque efficiencies that are essentially independent of MoTe$_2$ thickness, indicating that the conversion is predominantly governed by the Rashba-Edelstein effect at the Py/MoTe$_2$ interface rather than by bulk spin transport. This behavior contrasts with the characteristic thickness dependence observed in Pt heterostructures and is further supported by bidirectional SP-FMR and interface-separation measurements. Our results highlight the dominant role of the Py/MoTe$_2$ interface in enabling efficient spin-charge conversion and spin-orbit torques in TMD-based spintronic devices. These findings highlight the potential of sputtered MoTe$_2$/Py heterostructures for low-power spintronic applications, including magnetic memory and logic devices.
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All authors J. L. Costa, E. Santos, E. L. T. França, J. B. S. Mendes, A. Azevedo

Materials Science

Stoner contributions to the magnon equation of motion

Thorbjørn Skovhus and Patrik Thunström

From linear response theory, we derive the equation of motion for Landau-damped magnon quasi-particles in absence of spin-orbit coupling. The derivation is based on a minimal set of assumptions, namely that the transverse magnetic susceptibility is diagonalized by one collective eigenmode per magnetic atom in the unit cell, and that the spectrum of each collective eigenmode is dominated by a single magnon resonance. The resulting equation of motion leads to a natural definition of the exchange interaction as the restoring force acting on the collective mode magnetization near equilibrium. In addition to magnetic exchange, the magnon equation of motion also contains a damping term and a dispersive quasi-particle mass, both originating from the electron-magnon coupling. The effect of these terms is illustrated for a prototypical itinerant ferromagnet, where they redshift the magnon dispersion and reduce the magnon lifetime as the magnon enters the Stoner continuum. By further assuming wave vector independence of the collective magnon subspace, the magnon equation of motion becomes atomistic with well defined magnetic sites. For real materials, one can approximate the magnon coupling constants using an arbitrary level of band theory for the dynamic transverse magnetic susceptibility.
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Materials Science · Cross-listed from cond-mat.mes-hall

Breakdown of Charge-Conjugation Symmetry of Disclinations in 2D Crystals

Ruslan Yamaletdinov, Mikhail I. Katsnelson and Oleg V. Yazyev

Disclinations are elementary topological defects in two-dimensional (2D) crystalline membranes, yet their elastic properties remain largely unexplored. Using atomistic simulations, we address the energetics, morphology, and interactions of disclinations in free-standing graphene, a prototypical 2D crystal. We find that while disclinations with positive topological charges follow an expected behavior, negative disclinations exhibit sublinear energy scaling with charge as well as equilibrium shape that deviates sharply from the conventional saddle ansatz. This breakdown of charge-conjugation symmetry leads to qualitatively distinct interactions: positive disclinations repel, whereas negative disclinations display a robust long-range attraction. These trends are shown to be further amplified by self-adhesion in folded membranes. Our results uncover a fundamentally different energetic landscape for negative curvature defects and provide a basis for understanding the stability, self-folding behavior, and defect-driven morphology of graphene and other 2D membranes.
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