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Physics Condensed Matter Materials Science

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Saturday 11 July

Materials Science

The evolution of AI from image interpretation toward scientific inference in nanoparticle electron microscopy

Evropi Toulkeridou, Jiafei Li, Leonardo Lari et al. (+1 more)

Artificial intelligence (AI) is transforming electron microscopy by enabling quantitative analysis of increasingly large and complex datasets for nanoparticle characterization. Recent advances in machine learning (ML) and deep learning (DL) have expanded microscopy from a descriptive imaging technique into a data-driven platform for structural interpretation, dynamic analysis, and scientific inference. This review examines AI methodologies for nanoparticle electron microscopy, focusing on transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), scanning transmission electron microscopy (STEM), and in situ TEM. The discussion is organized around the principal challenges in nanoparticle characterization, including particle detection, segmentation, morphology quantification, atomic-resolution restoration, defect identification, two-dimensional-to-three-dimensional structural inference, and analysis of dynamic processes in situ. We review computational approaches from conventional ML and convolutional neural networks to transformer architectures, self-supervised learning, foundation models, multimodal AI, and physics-informed learning. We further discuss integrating microscopy data with simulations, metadata, and autonomous experimentation to relate nanoparticle structure, dynamics, synthesis conditions, and functional properties. The advantages, limitations, benchmarking, and data requirements of current methodologies are critically assessed. Finally, emerging opportunities for foundation models, AI-guided microscopy, closed-loop experimentation, and autonomous materials discovery are discussed. By integrating advances across computer vision, materials informatics, and electron microscopy, this review highlights the role of AI in next-generation nanoparticle characterization and accelerated materials discovery.
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All authors Evropi Toulkeridou, Jiafei Li, Leonardo Lari, Panagiotis Grammatikopoulos

Materials Science

Why Do Thick MOCVD-Grown beta-Ga2O3 Epilayers on (001) Substrates Crack: Crystallographic Origin

Martin Frentrup, Indraneel Sanyal, Dan Lamb et al. (+5 more)

Thick, defect free epitaxial layers grown using industry standard techniques are a fundamental requirement for the widespread adoption of fully vertical power devices based on ultra wide bandgap gallium oxide (Ga2O3). However, metal-organic chemical vapour deposition (MOCVD) of such layers on native beta-Ga2O3 substrates with the largest diameter (001) orientation remains relatively unexplored, and the origins of the reported surface roughening and cracking with increasing thickness are not yet fully understood. To address this, we report a systematic study of MOCVD grown beta-Ga2O3 epilayers deposited at growth rates of ~3.5 um/h, with thicknesses from 0.3 to 3.5 um. The epilayers exhibit a relatively smooth but striated surface morphology, with progressively increasing nanometre-scale roughness beyond coalescence and crack formation observed from ~1.8 um thickness. High resolution X ray diffraction reveals that, despite growth on (001) substrates, the epilayers adopt a predominantly (-401)-oriented structure from the earliest stages of growth. Rocking curve analysis further indicates a higher degree of in-plane twist than tilt, both decreasing with increasing epilayer thickness. While the epilayer and substrate are lattice-matched along the [010] in plane direction, the epitaxial alignment in the orthogonal epilayer [104] in plane direction imposes, in theory, a maximum tensile in-plane strain of approximately +4.1% arising from the underlying lattice mismatch, thereby driving crack formation perpendicular to this direction. Our results suggest that this epitaxial relationship is likely associated with faceted reconstruction of the (001) substrate surface during annealing, driven by the minimisation of surface energy under oxygen-rich MOCVD growth conditions.
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All authors Martin Frentrup, Indraneel Sanyal, Dan Lamb, Ciaran P. Llewelyn, Jonathan Evans, Owen J. Guy, Mike Jennings, Saptarsi Ghosh

Materials Science

Anomalous Compressibility and Electronic Robustness of Metallic Delafossite PdCoO$_2$ under Pressure

Cheng Peng, Pahuni Jain, Tyler Harper et al. (+2 more)

The layered delafossite PdCoO$_2$ is an exceptional oxide metal whose ultrahigh conductivity arises from a Pd-derived nearly-free-electron band. Here, high-pressure single-crystal X-ray diffraction combined with first-principles calculations is used to investigate its structural, bonding, and electronic evolution up to 10 GPa. PdCoO$_2$ retains the rhombohedral R-3m structure throughout the investigated pressure range, with no structural phase transition. The lattice exhibits an unusual anisotropic compression, with the in-plane a-axis contracting more strongly than the stacking c-axis, opposite to the behavior of most layered materials. Despite this anomalous compressibility, only minor changes are observed in the local Pd-O and Co-O coordination environments, indicating a remarkably rigid bonding framework. Crystal orbital Hamilton population analysis reveals only subtle strengthening of the existing bonding interactions, without the emergence of destabilizing Pd-related antibonding states. Consistent with these findings, the Pd-derived metallic band and quasi-two-dimensional Fermi surface remain essentially unchanged under compression. Boltzmann transport calculations further show that the in-plane conductivity is nearly pressure-independent, whereas the out-of-plane conductivity decreases modestly, resulting in a slight increase in transport anisotropy. These results demonstrate that the anomalous compressibility of PdCoO$_2$ originates from its robust chemical bonding network, which preserves both the crystal structure and the highly conductive Pd-derived metallic state under pressure.
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All authors Cheng Peng, Pahuni Jain, Tyler Harper, Chris Leighton, Weiwei Xie

Materials Science

Oxygen-nonstoichiometry-driven phase transition in $\mathrm{Sr}_{1-x}\mathrm{Nd}_{x}\mathrm{CoO}_{3-\delta}$ ($x = 0.1, 0.2, 0.3$) perovskites

Nina Tereshko, Roman Lanovsky, Olivier Toulemonde et al. (+5 more)

We report a systematic study of the interplay between oxygen nonstoichiometry, crystal structure, and magnetic/electrotransport properties in $\mathrm{Sr}_{1-x}\mathrm{Nd}_{x}\mathrm{CoO}_{3-\delta}$ ($x = 0.1, 0.2, 0.3$). High-resolution neutron powder diffraction combined with synchrotron x-ray powder diffraction reveals that increasing the oxygen content induces a structural transition from a layered $I4/mmm$ ($2a_p \times 2a_p \times 4a_p$) to an oxygen-deficient orthorhombic $Pmmm$ ($a_p \times a_p \times 2a_p$) phases with preferential oxygen-vacancy occupation. This transition is accompanied by a crossover from G-type antiferromagnetic with a weak ferromagnetic component to a ferromagnetic state, and a drastic decay in resistivity. The evolution of the magnetic and transport properties is discussed in terms of changes in the Co spin state, enhanced Co $3d$ - O $2p$ orbital overlap upon oxygen uptake, and a magnetically inhomogeneous ferromagnetic state associated with residual oxygen vacancies and mixed $\mathrm{Co}^{3+}/\mathrm{Co}^{4+}$ valence. Our findings experimentally confirm that the stabilization of the layered "314" structure is driven by the presence and ordering of oxygen vacancies rather than A-site cation ordering, whereas the oxygen-deficient oxidized compounds represent an intermediate orthorhombic state preceding fully stoichiometric phases.
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All authors Nina Tereshko, Roman Lanovsky, Olivier Toulemonde, Maxim Bushinsky, Stanislav Savvin, Vadim Sikolenko, Lingyan Xu, Aleksandr Nikitin

Materials Science

Enabling temperature controlled in-situ vapor dosing for lab source X-ray reflectivity measurements

Erin E. Dunphy, Mara A. Fischer, Sasha R. Neefe et al. (+4 more)

X-ray Reflectivity (XRR) is a valuable technique for probing buried interfaces in complex systems relevant to thin-film, membrane, and battery applications, among others. However, many operando and in situ reflectivity cells are designed for use at synchrotron facilities, limiting the broader accessibility of these measurements. We present an XRR transmission cell that enables in situ vapor dosing and temperature-dependent experiments on in-house diffractometers. We demonstrate its capabilities with two case studies: the adsorption of water into polyamide (PA) membranes on silicon and temperature-dependent restructuring of polystyrene (PS) pseudo brushes on alumina. Vapor dosing allows for controlled release of vapor into the cell, allowing operation across a wide range of conditions from rough vacuum to saturation. We demonstrate that the manifold can reach 90-95% of saturated pressures, with the measurements presented here spanning 0-250 mbar, which is desirable for adsorption isotherms. Heating studies performed between 25 and 200C demonstrate the ability to resolve Ångstrom scale structural changes in a surface bound polymer. These results establish a novel streamlined approach to temperature controlled vapor dosing on a laboratory diffractometer, offering straightforward probe-molecule exchange, vacuum-sealed operations, and variable temperature capabilities.
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All authors Erin E. Dunphy, Mara A. Fischer, Sasha R. Neefe, Devin L. Shaffer, Anthony P. Straub, Michael F. Toney, J. Will Medlin

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

Lifshitz-Kosevich Theory of Anomalous Landau Levels in Topological Flat Bands

Chao-Xing Liu

In conventional metals, quantum oscillations arise from Landau quantization of Fermi-surface cyclotron orbits, whose dynamics are governed by the Fermi velocity and cyclotron effective mass within Lifshitz-Kosevich (LK) theory. A perfectly flat band, by contrast, has vanishing group velocity, which would naively imply an infinite cyclotron mass and complete thermal suppression of quantum oscillations. Yet topological flat bands can support anomalous Landau levels (LLs) whose finite-field spacing is generated by quantum geometry rather than band curvature, allowing quantum oscillations to persist. This work addresses how such anomalous flat-band LLs behave within the LK framework and whether their thermal damping can reveal quantum geometric information. Using a minimal model with exactly flat topological bands, we derive an LK theory for these anomalous LLs and analyze fixed-density magnetization oscillations. The resulting oscillations exhibit a finite LK effective mass that is substantially larger than the normal-band value and possesses a strong magnetic-field dependence. In the weak-field limit, this anomalous mass reflects the quantum geometric origin of the LL spacing and scales inversely with both the magnetic field and the trace of the quantum metric. Thus, thermal damping of flat-band quantum oscillations directly measures the quantum metric, establishing quantum oscillations as a probe to flat-band quantum geometry.
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Materials Science

Self-Consistent Phonon Spectral Functions and Thermal Transport Beyond the Quasiparticle Approximation

Yi Xia

Anharmonic lattice dynamics shapes phonon spectra and thermal transport, yet first-principles linewidth calculations typically assume phonon quasiparticles with sharply defined frequencies. Here, we introduce a self-consistent spectral function framework that determines interacting phonon spectral functions by dressing the internal lines of the three-phonon bubble self-energy with the spectra generated by the same interaction. The method self-consistently determines the real and imaginary parts of the self-energy on equal footing, eliminates the need for externally chosen smearing parameters to enforce energy conservation, and extends lattice dynamics and thermal transport calculations beyond the quasiparticle approximation. Applied to zincblende HgTe, self-consistency substantially broadens acoustic and optical phonon spectra, activates scattering channels inaccessible in the one-shot quasiparticle calculation, and reduces the lattice thermal conductivity by approximately a factor of five to the experimental scale while reproducing its temperature dependence, without explicitly invoking higher-order interactions. Mode-resolved spectral functions are further validated against the power spectra from direct molecular dynamics simulations. These results establish self-consistent spectral functions as a practical bridge between quasiparticle perturbation theory and fully dynamical simulations, and provide a framework readily generalizable to higher-order anharmonic processes.
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Materials Science

Chiral charge density waves in transition metal dichalcogenide

Ettore Carpene

The emergence of chirality in the charge density wave (CDW) phase of 1$T$-TiSe$_2$ has recently attracted significant attention, yet its microscopic origin remains debated. The prevailing interpretation attributes chirality to a relative phase shift between the charge density components. Here, using density functional theory and symmetry analysis, it is demonstrated that such phase-shifted states entail prohibitive energy costs, rendering them unlikely candidates for the ground state. Instead, a nearly degenerate metastable CDW phase stacking order with monoclinic symmetry is identified, that naturally breaks mirror and inversion symmetries. The CDW in 1$T$-TiSe$_2$ possesses a dual physical nature: the electronic charge redistribution is intrinsically bond-modulated, while the periodic lattice distortion is atom-centered transverse. This spatial separation allows a specific optical coupling mechanism where circularly polarized light breaks the energetic degeneracy between chiral domains. These results reconcile conflicting experimental observations, identifying the "spontaneous" chirality observed in local probes as a statistical distribution of CDW phase stacking domains, while establishing the mechanism for macroscopic, light-induced gyrotropic order.
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Materials Science

Correlated Plasmonic Excitation in Twisted Nematic Plasmonic Superlattices

Rui Huang, Jordan Austin-Frank Wilson, Anders Dollard et al. (+4 more)

Superlattices with twisted configurations, such as moire lattices, have recently been extensively exploited for their unique electronic, magnetic, and optical properties. One remarkable feature of nanoscale twisted superlattices is the distinct lattice symmetries and the continuous phase transitions between periodic or aperiodic phases, representing a unique opportunity to study many emerging physical phenomena. Here, we report a correlated light and matter interaction between the collective polarization effect of nematic plasmonic superstructures and the plasmonic excitation of individual constituent nanorods in reconfigurable twisted plasmonic superlattices. Using hybrid Fe3O4 and Au nanorods as building blocks, we assembled plasmonic nematic liquid crystals with unidirectionally aligned nanorods, which could be further assembled into moire plasmonic lattices through a vertical stacking assembly method. A twist angle dependent plasmonic excitation is recognized in the twisted bilayer of two plasmonic superlattices, featuring enhanced transverse and longitudinal plasmonic excitation at a twisting angle of 0 degree and 90 degree, respectively. Such correlated plasmonic excitation in twisted plasmonic superstructures is induced by the correlation between the collective polarization effect of the liquid crystal phases and the anisotropic plasmonic excitation of individual nanorods. The magnetic orientation control allows for precise alignment of hybrid Fe3O4 and Au nanorods in polymer substrates and enables the coding of nematic domains and plasmonic patterns in each sublattice. The correlated plasmonic excitation and light polarization create reconfigurable photonic moire superlattices with well-defined domain colors, feature sizes, periodicities, symmetries, and dimensions determined by twist angles and displacements in the twisted plasmonic lattices.
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All authors Rui Huang, Jordan Austin-Frank Wilson, Anders Dollard, Nicholas C Fisher, Zixian Fang, John T. Fourkas, Zhiwei Li

Materials Science

Dynamical Nonrelativistic Spin Splitting via THz Nonlinear Phononics

Linding Yuan, ChanJu You, Ankit Disa et al. (+1 more)

Nonrelativistic spin splitting (NRSS) in collinear antiferromagnets offers a route to high-frequency spintronics immune to stray fields, but its dynamic control has remained elusive. We demonstrate, using density functional theory (DFT) and nonlinear phononics, that THz laser pulses can achieve ultrafast, reversible control of NRSS on picosecond timescales in antiferromagnets. We derive two symmetry criteria, accounting for phonon and magnetic wavevector compatibility and order-parameter parity, to identify which Raman-active phonon modes can activate or amplify NRSS. Applying these rules to NiO and LaFeO$_3$, we show that resonant driving of an infrared-active mode at 11.08 THz transiently converts spin-degenerate NiO into an NRSS state via biquadratic anharmonic coupling, generating a time-averaged spin splitting of $\sim$40 meV. In LaFeO$_3$, selective excitation amplifies the existing NRSS by about 100%. In both cases, the induced spin splitting is accompanied by a transient SOC-induced net moment detectable via the magneto-optical Kerr effect. This framework establishes nonlinear phononics as a general route for ultrafast manipulation of spin-split antiferromagnetic phases well beyond the reach of static strain.
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All authors Linding Yuan, ChanJu You, Ankit Disa, James M. Rondinelli

Materials Science

Polarization Rotation Drives a Spin-Topological Transition in Ferroelectric Bismuth Monolayer

Jinming Zhai, Lingzhi Cao, Yateng Wang et al. (+4 more)

Bismuth monolayer is the first two-dimensional elemental ferroelectric and an appealing platform for coupling polar order to spin-orbit-driven topology. However, its microscopic switching mechanism remains elusive. Here, using first-principles lattice dynamics and symmetry-adapted mode analysis, we identify a previously overlooked rotational pathway for in-plane polarization switching. Its energy barrier is more than four times lower than that of direct reversal, naturally explaining the vortexlike domain textures observed in molecular dynamics simulations. Remarkably, this polarization rotation also drives a spin-topological transition, changing the spin Chern number from $C_s=-2$ to $0$. Directional uniaxial strain further steers the polarization orientation and tunes the associated topological transition. These results establish polarization rotation as the switching mechanism of ferroelectric Bi monolayer and as an efficient route to electrically and mechanically programmable topology in two-dimensional ferroelectrics.
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All authors Jinming Zhai, Lingzhi Cao, Yateng Wang, Huicong Li, Zhilong Yang, Yali Yang, Jiangang He

Materials Science

Engineering Topology by Design in Two-dimensional Materials

Arjyama Bordoloi and Sobhit Singh

Two-dimensional topological insulators (2D TIs) have emerged as a cornerstone of next-generation spintronic technologies due to their robust, dissipationless edge states protected by time-reversal symmetry. Initial realizations of 2D TIs have primarily focused on materials with strong intrinsic spin-orbit coupling capable of driving band inversion, an approach that significantly constrains the accessible materials landscape. More recently, a paradigm shift has occurred toward engineering topological phases in van der Waals (vdW) heterostructures, where nontrivial band topology can arise from interfacial coupling rather than relying solely on intrinsic material properties. This framework provides an exceptionally versatile platform with multiple tunable degrees of freedom, including stacking configuration, twist angle, and chemical functionalization, allowing systematic manipulation of the band topology. Furthermore, external stimuli, such as electric fields, strain, and light-matter coupling, enable dynamic and reversible control of the topological character. The combined use of vdW interface engineering and external modulation allows the realization of 2D TI phases even in otherwise topologically trivial systems, substantially expanding the accessible materials landscape. This Research Update reviews key milestones in the development of vdW-engineered 2D topological quantum materials, critically assesses outstanding theoretical and experimental challenges, and outlines promising directions for future breakthroughs.
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Friday 10 July

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

Thermo-elastic properties of hydrated epoxy-graphene nanocomposites from ensemble-based molecular dynamics simulations

Maxime Vassaux, Werner A. Müller, James L. Suter et al. (+4 more)

Epoxy-based materials are inherently hygroscopic, absorbing moisture from the environment, which can significantly alter their short and long-term performance. The presence of graphene is often considered as a potential candidate to act as a microscopic barrier, mitigating the adverse effects of hydration on the matrix. This study investigates the impact of hydration on the glass transition and elastic mechanical properties of epoxy resins and their graphene nanocomposites, focusing on water content up to 5 %wt. Using large-ensemble molecular dynamics simulations, we analyze the temperature-driven glass transition and mechanical response of both neat epoxy and epoxy-graphene systems under varying hydration levels. Our results reveal a distinct threshold at 3 %wt water content: below this, hydration primarily reduces the glass transition temperature, while mechanical properties remain unaffected. Beyond 3 %wt, however, the mechanical properties deteriorate, highlighting a non-linear sensitivity to water uptake. Furthermore, we emphasize the critical role of ensemble size in ensuring the reliability of molecular dynamics predictions for such heterogeneous systems. Our simulations demonstrate that ensembles substantially larger than current state-of-the-art standards are necessary to achieve converged distributions of the predicted mechanical properties, particularly in highly heterogeneous hydrated epoxy-graphene nanocomposites. These findings provide novel insights into the hydration behavior of epoxy-based materials and underscore the potential of graphene to enhance their environmental resistance. This work also advances the understanding of structure-property relationships in polymer nanocomposites, offering guidance for the design of more robust materials in humid environments.
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All authors Maxime Vassaux, Werner A. Müller, James L. Suter, Alexandros Anastasiou, Martin Simmons, David Tilbrook, Peter V. Coveney

Materials Science

Flux Jamming and Bimodal Dynamics in Bounded Spin Networks

Paula Mellado and Hanu Arava

We present a quantitative framework for predicting how kinetic barriers governing temperature dependent relaxation arise in finite square magnetic networks. By formulating a series of non homogeneous transfer matrices from the adjacency spectrum of the underlying graph, we show how local coordination shapes the energy landscape and identifies geometric regions that act as bottlenecks for flux transport. Our approach predicts bimodal kinetic behavior, in which long intervals of trapping within charge compensated manifolds are interrupted by sudden, avalanche like relaxation episodes. Representing finite systems with a Husimi tree, we find that low temperature data from forty generations collapse onto a single curve consistent with a power law scaling form, implying that boundary truncation alone can give rise to scale invariant flux arrest, analogous to athermal granular jamming. By employing transition probabilities constructed from local Boltzmann factors, this framework connects equilibrium energy landscape concepts to non equilibrium phenomena, including kinetic arrest and telegraph noise, thereby enabling the prediction and design of intermittent transport in finite, frustrated networks.
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Materials Science

Alloy engineering of Magnetic phases in two-dimensional Chromium Trihalides

Pedro Roberto Lopes Vieira, Daniel D. Rivera, Lucas Martin Farigliano et al. (+2 more)

Two-dimensional magnetic materials offer unique opportunities for exploring low-dimensional spin phenomena and next-generation spintronic devices. Chromium trihalides CrX3 (X = Cl, Br, I) belong to an important family of these materials, where alloying opens pathways for tailoring their electronic, magnetic, optical properties, and thermodynamic stability. In this work, we present a density functional theory study of CrX3 compounds and their ternary alloys. Our results show that for the pure compounds, the ground state is ferromagnetic (FM), with the antiferromagnetic-zigzag (AFM-Z) and paramagnetic (PM) phases being close in energy. For these pure systems, the band gap variation among different magnetic phases does not exceed 0.16 eV, and the average magnetic moments on Cr atoms increase from Cl to Br to I. For the alloys, the FM state remains the lowest-energy configuration, but the energy difference towards the AFM-Z phase decreases for compounds with lower iodine concentration. The calculated band gaps reveal a pronounced bowing along the compositional edge connecting CrCl3 and CrI3. The Curie temperatures show a smooth variation across compositions, consistent with the nearly linear behavior of the magnetic exchange parameters. Based on the calculated mixing enthalpy and configurational entropy, the approximate Gibbs free energy indicates that alloy formation becomes thermodynamically favorable at finite temperatures, which is important to overcome the intrinsic experimental instability of these compounds.
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All authors Pedro Roberto Lopes Vieira, Daniel D. Rivera, Lucas Martin Farigliano, Fernando P. Sabino, Gustavo Martini Dalpian

Materials Science

Probing the Nature of Interstitial Anionic Electrons in 2D Electride Ca$_2$N via Landau-Level Spectroscopy

Arjyama Bordoloi, Daniel Kaplan and Sobhit Singh

We investigate the magnetic-field response of interstitial anionic electrons (IAEs) in two-dimensional electrides, using monolayer Ca$_2$N as a prototypical system. By computing the Landau-level (LL) spectrum of the electride bands forming the Fermi surface, we find a linear LL evolution with magnetic field that closely resembles the behavior of a nearly-free 2D electron gas (2DEG). The extracted cyclotron effective mass and Landé g-factor deviate moderately from their free-electron values, indicating that the IAEs retain a remarkably free-electron-like character. Furthermore, the energy dispersion of the electride bands remains insensitive to the choice of exchange-correlation functional (LDA vs.~PBEsol), indicating that local exchange and correlation effects have minimal influence on the IAEs. Overall, our findings provide fundamental insight into the quantum nature of electrides and open new avenues for exploring magnetic confinement, correlation effects, and emergent quantum phenomena in low-dimensional interstitial electronic systems.
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Materials Science · Cross-listed from physics.optics

Fourth-order Optoelectronic Response from Cascaded Circular Photogalvanic and Nonlinear Hall Effects

Bhupendra Sharma and Sobhit Singh

The interplay between nonlinear optical transitions and topological band structure offers a route to control photocurrents. We reveal a fourth-order optoelectronic response that emerges due to an interlink between the circular photogalvanic effect (CPGE) and the Berry curvature dipole (BCD) in noncentrosymmetric 2D materials. Using monolayer $\Td$-WTe$_2$ as a prototype, we predict that circularly polarized mid-infrared light produces a steady dc injection current that induces an internal electric field, which in turn drives a transverse nonlinear Hall response through BCD. The resulting cascaded photovoltage scales as the fourth power of the optical field $E_0^4$. By mapping the full injection current tensor, we show that this cascaded voltage is strongly tunable by the optical geometry: normal incidence drives an in-plane resonance $\mathrm{Im}(\eta_{yxy})$, whereas oblique illumination ($\theta = 45^{\circ}$) recruits a dominant out-of-plane component $\mathrm{Im}(\eta_{yyz})$ and amplifies the signal by more than two orders of magnitude (${\sim}10^2~\mu$V). While the massive linear Drude background typically screens nonlinear responses in semimetals, we argue that the amplitude modulation of the optical pump allows lock-in detection to cleanly isolate the frequency-doubled cascaded response. The proposed mechanism converts mid-infrared light into a gate-tunable transverse signal, providing a route for probing quantum geometry and realizing topological photodetectors and frequency doublers.
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Materials Science

Anisotropic representations for E(3)-equivariant machine learning coarse-grained potentials

Varun Shankar and Emil Annevelink

Coarse-graining (CG) lowers the computational cost of atomistic simulations by representing groups of atoms as effective interaction sites, reducing the degrees of freedom of the system but often compromising structural fidelity or requiring system-specific parameterization. Here, we introduce a novel anisotropic machine learning CG potential that extends the point particle representation of atomic nuclei to massive ellipsoidal beads with orientation-dependent features, enabling the learning of energies, forces, and torques directly from atomistic data. The anisotropic representation is physically motivated for polar and asymmetric molecules, where directional interactions and shape anisotropy play important roles in determining structure and dynamics. Using an equivariant message-passing neural network, the model accurately reproduces radial and angular distribution functions as well as relative orientation correlations in liquid water, demonstrating that both translational and rotational dynamics are well captured. Comparison with an isotropic baseline reveals that the lack of orientation information leads to systematic errors in short and long range order and degradation of angular correlations, proving orientation features are essential for accurate coarse-graining. The anisotropic model also exposes rotational structural observables fundamentally inaccessible to isotropic representations, with minimal computational overhead. Even for coarse-graining just three degrees of freedom, CG simulations achieve 7-27$\times$ speedups while preserving structural fidelity, highlighting the efficiency gains of this systemic reduction. This framework establishes the feasibility and necessity of learned equivariant representations for anisotropic CG modeling and provides a path towards accurate and efficient mesoscopic simulations of complex molecular liquids, polymers, and biomolecular systems.
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Materials Science

Thermodynamics of hydride formation: Anisotropic size-dependent coupled chemo-thermo-mechanical effects at Ni/NiH interfaces

Sourabh Singha and Abhijit Chatterjee

Ni nanoparticles are frequently used as catalysts for hydrogenation reactions as well as in hydrogen storage applications. Recently, we have shown that small Ni nanoparticles can absorb hydrogen at < 10 bar pressure to form Ni hydride. During this process, the hydride growth is anisotropic, and a coherent Ni/NiH interface is formed. In order to explain the anisotropy and to comprehensively account for the coupling chemical, mechanical and thermal effects, we develop in this study a simplified chemo-thermo-mechanical enthalpy model for Ni/NiH interfaces in thin films. This model captures the combined influence of extent of hydride formation x, temperature T, pressure P, size effect ($l$), and the ${\alpha}$/${\beta}$ interface energy ${\lambda}$. Two different ${\alpha}$/${\beta}$ interface orientations, namely (100) and (111), are investigated. The model is shown to correctly predict the enthalpy and volume changes over a wide range of length scales, from atomically thin layers (~1 nm) to micron scale and larger. This work provides the basis for the development of similar enthalpy models for other solid-state hydrogen storage nanostructured materials where anisotropic growth of hydride phases is also observed.
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Materials Science · Cross-listed from cond-mat.str-el

A d-Electron Heavy-Fermion-Like Superconductor with Frustration-Induced Flat Bands

Chaoguo Wang, Hyeonhu Bae, Jiaqi Tian et al. (+11 more)

Heavy-fermion superconductors are mostly associated with f-electron materials with Kondo lattices, while known d-electron heavy-fermion-like systems are often linked to orbital-selective local moments, Hund-metal physics, or a charge-density-wave mechanism. Here we report Mo4PtGa17, a noncentrosymmetric itinerant d-electron superconductor with a geometrically frustrated breathing-pyrochlore Mo lattice. Thermodynamic, transport and NMR measurements reveal heavy-fermion-like behavior superconductivity and dominant ferromagnetic spin fluctuations near a ferromagnetic instability. Theoretical calculations identify nearly flat bands, van Hove singularities and Kramers nodal lines near the Fermi energy, derived intrinsically from Mo-4d states and are robust against on-site electronic correlations. These results suggest that the geometrically frustrated lattice in Mo4PtGa17 generates an intriguing electronic structure that enhances the density of states, spin susceptibility and quasiparticle mass. Mo4PtGa17 therefore identifies a unique route to heavy-fermion-like superconductivity in d-electron materials through geometrical frustration, different from the previously reported systems.
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All authors Chaoguo Wang, Hyeonhu Bae, Jiaqi Tian, Qing-Ping Ding, Yongbin Lee, Yuji Furukawa, Shannon Gould, Brianna R. Billingsley, Si Athena Chen, Matthias Frontzek, Tai Kong, Binghai Yan, Sheng Ran, Xin Gui

Materials Science

Improved Heat Dissipation in CsPbBr${_3}$-hBN Heterostructures

Liudmila Starodubtceva, Ahmed Kadid, Naho Kurahashi et al. (+8 more)

Metal halide perovskite semiconductors are promising materials for optoelectronic and photonic devices, including solar cells and next-generation coherent light sources. However, their low thermal conductivity limits the practical operation of devices under high excitation levels. Integrating thermally conductive, large band-gap two-dimensional (2D) materials into perovskite devices could suppress heat accumulation, while preserving their optical properties. Here, we show that planar hot-pressed (PHP) cesium lead bromide (CsPbBr${_3}$) thin films capped with few-layer 2D hexagonal boron nitride (hBN) are less affected by laser-induced heating under high-power continuous-wave excitation than uncapped perovskite samples. A large-scale semidry transfer method was developed to integrate 2D hBN onto PHP CsPbBr${_3}$ thin films. The process is chemically and thermally compatible with perovskites. Microscopic and spectroscopic analyses show that the hBN capping layer does not alter the morphology and optical properties of the perovskite thin film. The PHP CsPbBr${_3}$-hBN heterostructure exhibits a thermal conductivity of 3 W/(m * K), approximately seven times higher than that of the bare perovskite films of 0.45 W/(m * K). Heat diffusion simulations confirm enhanced heat dissipation in the heterostructure relative to bare perovskite films. Our experiments demonstrate an effective approach to enhancing heat dissipation in perovskite devices using transparent, thermally conductive 2D materials.
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All authors Liudmila Starodubtceva, Ahmed Kadid, Naho Kurahashi, Cedric Kreusel, Jasper Ruhkop, Sebastian Lukas, Ulrich Plachetka, Ralf Heiderhoff, Thomas Riedl, Maryam Mohammadi, Max C. Lemme

Materials Science

Auditing Machine-Learning Models and Their Training Data with Explainability and First-Principles Verification: Application to Spin Hall Conductivity

Mohammed Mahshook and Rudra Banerjee

Machine-learning models for materials properties rest on two assumptions that standard validation never tests: that a model's features reflect the physics of the property rather than accidents of the training distribution, and that the training labels are themselves correct. We introduce a model-agnostic audit protocol for both, combining SHAP attribution, counterfactual partial dependence analysis, and Rashomon-style cross-model verification, with every finding adjudicated by targeted density functional theory (DFT). Demonstrated on intrinsic spin Hall conductivity using a composition-only Random Forest, the model needs no relaxed crystal structure, reaching accuracy competitive with structure-aware graph networks while remaining applicable to the far larger space of compositions for which no structure has been computed. The model audit reveals that the average p-valence descriptor becomes statistically entangled with Pt content - a property of the learned representation rather than the physics; DFT confirms the consequence, a Pt-free compound (HgOsPb$_2$) whose true SHC is nearly four times the prediction. The data audit exposes a thirtyfold error in the HfC training label, inherited undetectably by every black-box model trained on the same data. The protocol audits a model and its training data for the cost of a few DFT calculations, wherever one element dominates the high-property regime.
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Materials Science

The Precursor Genome: A Pairwise Reaction Dataset for Solid-State Synthesis

Lauren N. Walters, Matthew J. McDermott, Bernardus Rendy et al. (+3 more)

Solid-state reactions remain the dominant route to inorganic materials, yet no large, machine-readable dataset reports their experimental protocols and outcomes with consistent provenance; this gap obstructs first-principles, data-driven, and machine-learning approaches to synthesis science. Here, we present the Precursor Genome, a dataset of 1,035 pairwise solid-state reactions generated autonomously by the A-Lab self-driving laboratory, spanning 46 precursors and 39 elements. Every reaction is reported together with its full experimental metadata, including measured thermal profiles, precursor and recovered masses, and instrument configuration. Every product mixture is identified from raw X-ray diffraction (1,351 scans) through automated Rietveld refinement with the Dara framework, yielding 1,950 refinement cases that are independently validated by human experts on a three-tier quality scale. Raw pattern files, serialized refinement objects, and reviewer annotations are distributed through a Pydantic-validated JSON ledger, preserving full traceability from each precursor pair to its final phase assignment. The Precursor Genome establishes a FAIR, reusable benchmark for training and evaluating predictive models of solid-state reactivity.
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All authors Lauren N. Walters, Matthew J. McDermott, Bernardus Rendy, Yuxing Fei, Kristin A. Persson, Gerbrand Ceder

Materials Science

Bragg Interferometry of Moiré Superlattices: From Geometric Phase Principles to Atomic Reconstruction

Isaac M. Craig and D. Kwabena Bediako

The emergence of moiré superlattices formed by twisting and stacking two-dimensional materials has created a need for characterization techniques capable of mapping sub-angstrom atomic reconstruction across micron-scale fields of view. This review surveys a suite of methodologies developed to extract geometric phases in electron microscopy and X-ray spectroscopy, with a primary focus on the interference of overlapping Bragg reflections in the dark field. We provide a comparative analysis of some established techniques, including geometric phase analysis, converged beam electron diffraction holography, and various ptychographic paradigms, culminating in a discussion of Bragg interferometry for measuring interlayer displacement fields and strain in moiré materials. We demonstrate the utility of Bragg interferometry through case studies of twisted bilayer and trilayer graphene as well as transition metal dichalcogenide moiré systems. Special attention is given to the unique advantages of this dark-field interferometric method for probing buried interfaces and encapsulated heterostructures, as well as the inherent challenges of interpreting incomplete phase information in the presence of dynamical scattering. By examining the physical principles underlying these approaches, this review highlights the conceptual similarities and practical trade-offs involved in high-resolution structural mapping of materials in which the interplay between structural relaxation and electronic behavior defines a scientific frontier at the nexus of modern condensed matter physics, nanomaterials engineering, and interfacial chemistry.
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Materials Science

Approximate explicit formulas for Stoner-Wohlfarth hysteresis loops

Savin Vladimir P. and Koksharov Yury A

Approximate explicit formulas for the hysteresis loops in the Stoner-Wohlfarth model are derived. We consider the hysteresis loops both for a single particle with a fixed easy-axis direction and for an ensemble of particles with randomly oriented anisotropy axes. The physical assumption used to derive the formulas is that the particle magnetic moment lies in the vicinity of the easy axis or the external field direction, at low and high fields, respectively. Surprisingly, the low-field formula is approximately valid even near the Stoner-Wohlfarth astroid, where the reduced magnetic field h0 is not very small. The general piecewise formula is obtained by an appropriate matching of the functions defined on different intervals of the magnetic field, which are chosen to maximize the formula accuracy. For the averaged hysteresis loop, the maximal, but reasonably small, deviation of our formula from numerically calculated magnetization occurs at h0 = 0.5, which corresponds to the sharp change in magnetization slope.
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Materials Science · Cross-listed from cond-mat.soft

Delayed Arm Retraction Controls the Nonlinear Oscillatory Response of Long-Chain-Branched Polymer Melts

Dario Nichetti and Alessio Zaccone

Long-chain branching profoundly modifies the nonlinear oscillatory response of entangled polymer melts by introducing arm-retraction pathways absent in linear polymers. We present a molecular tube theory that explains the characteristic maximum of the Nonlinearity Index (NLI) observed experimentally in long-chain-branched polymers. The theory extends the recently developed nonlinear tube-orientation description of linear polymers by incorporating branch-point force transmission and delayed arm retraction. The backbone initially develops nonlinear orientation as in the corresponding linear polymer, whereas long-arm retraction subsequently relaxes the stored branch-point tension and progressively erases backbone orientational memory. This competition produces a characteristic NLI maximum followed by a post-peak decay. The theory predicts two distinct nonlinear regimes corresponding to sparse and dense long-chain branching and introduces an architecture parameter governing the height and width of the nonlinear peak. The resulting framework provides a molecular interpretation of nonlinear Fourier rheology and directly links the nonlinear harmonic response to polymer architecture.
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Materials Science

Unraveling atomic-resolution valence electron energy-loss spectroscopic imaging in a single-crystal CaNb2O6

Sz-Chian Liou, Xiang-Lin Huang, Vladimir P. Oleshko et al. (+4 more)

Despite advancements in electron optics and spectrometer design over the past twenty years, atomic-resolution valence-electron energy-loss spectroscopy imaging remains challenging due to the delocalization of inelastic electron scattering. In this study, we used an energy-filtered spectrometer equipped with a hybrid-pixel direct electron detector and spherical aberration-corrected scanning transmission electron microscopy to analyze many-electron excitations and interband transitions in a single-crystal calcium niobate, CaNb2O6, with spatial resolution ranging from the nanometers to the atomic scale. In the low-loss region above the bandgap at about 3.8 eV, we observed volume plasmons, around 6 eV and 15 eV energy loss, as well as a mix of strongly correlated plasmons and excitons, known as plexcitons, at approximately 7.3 eV energy loss. Additionally, we employed an on-axis EELS setup for atomic-resolution zero-loss peak (ZLP) imaging and visualized energy- and atom-resolved images of plexcitons and VPs, which showed contrast reversal relative to high-angle annular dark-field images. To investigate elastic contrast preservation, we also analyzed the effect of the collection angle and minimized its influence to produce delocalized VP images. In fact, the ZLP and VEELS images obtained using the weak-beam setup demonstrate that, in both cases, the contrast resembles Z-contrast. Moreover, we found that [NbO6] octahedra directly contributed to the lateral maps of interband transitions in the range from 3.2 eV to 3.5 eV energy loss. These findings demonstrate that Cs-STEM-EELS, which examines atomic-scale contrast associated with low-energy losses, can be a powerful tool for visualizing the structure, bonding, and electronic properties of complex crystalline nanostructures, including individual atomic sites, interstitial sites, and point defects.
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All authors Sz-Chian Liou, Xiang-Lin Huang, Vladimir P. Oleshko, I-Ching Lin, Yin-Ping Lan, Hsin-An Chen, Guo-Jiun Shu

Materials Science · Cross-listed from cond-mat.supr-con

Anisotropic Superconductivity with Enhanced Critical Field in Strained RuO2

Younes Ghorbani, Samuel Poage, Xuehsi Gao et al. (+9 more)

The superconductivity in RuO2 emerges under strain. RuO2 is also an altermagnet candidate. The nature of superconductivity and its relation with neighboring orders, however, are not understood. To address this problem, we grew epitaxial RuO2 films on TiO2(100) and TiO2(110) single crystal substrates and studied the electronic transport and emergent superconductivity along various crystallographic directions. We show that the superconducting transition strongly depends on the growth orientation and the crystallographic direction of the transport in the RuO2 films. We also observe a strong violation of Pauli paramagnetic limit with in-plane applied magnetic field which we attribute to strong spin-orbit scattering. These results offer opportunities for epitaxially engineered superconductors.
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All authors Younes Ghorbani, Samuel Poage, Xuehsi Gao, Luka Mitrovic, Neha Wadehra, Benjamin Gregory, Suchismita Sarker, Betul Pamuk, Andrej Singer, Darrell G. Schlom, Chun Ning Lau, Kaveh Ahadi

Materials Science

Electronic manipulation of polar order in electron crystal

Takashi Kikkawa, Ziyan Chen, Yuto Fujimoto et al. (+8 more)

When interaction among atoms or ions is strong enough, they often arrange periodically, forming a crystal. The arrangement patterns of atoms or ions can encode information, a concept that has enabled devices such as ferroelectric memories. It has been found that not only atoms or ions but also electrons in condensed matter can crystallize when Coulomb interaction is strong enough. Typical examples are charge-ordered states in solids, where different valences, or different electron numbers, of an ion spontaneously form a spatial pattern on the lattice. In such electron crystals, information is expected to be encoded into the electron-ordering patterns. Here, we demonstrate electronic manipulation and readout of charge-ordering directions in a paramagnetic semiconductor LuFe$_2$O$_4$. By applying current pulses at room temperature, we observed that the non-reciprocal resistivity of LuFe$_2$O$_4$ is modulated along with a sign reversal, which disappears above the charge-ordering temperature. A numerical calculation incorporating inter-band Berry curvature affected by the charge ordering is consistent with the experimental results. By applying the observed phenomenon, we also demonstrate a non-reciprocal resistance memory operation in the charge-ordered LuFe$_2$O$_4$. This result opens the door to realizing charge-ordering electronics.
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All authors Takashi Kikkawa, Ziyan Chen, Yuto Fujimoto, Takahiro Morimoto, Yuya Hirata, Hiroki Arisawa, Alexey A. Kaverzin, Satoshi Okamoto, Yoichi Okimoto, Naoshi Ikeda, Eiji Saitoh

Materials Science · Cross-listed from cond-mat.str-el

Short-range magnetic order and multi-stage phase transitions in the easy-plane van der Waals magnet CrCl$_3$

T. B. Mazitov, M. I. Panin, A. S. Pakhomov et al. (+4 more)

We investigate the evolution of spin correlations and the nature of the multi-stage magnetic transition in the quasi-two-dimensional easy-plane van der Waals magnet $\rm CrCl_3$. By combining broadband ferromagnetic resonance (FMR) spectroscopy and DC SQUID magnetometry on mechanically exfoliated micro-flakes with non-local dynamical mean-field theory (DFT+DMFT) calculations, we analyze both long- and short range magnetic order in CrCl$_3$. Experimentally, SQUID and FMR measurements confirm the presence of the crossover to a spin polarized phase with the subsequent transition into an antiferromagnetic ground state upon cooling, but show robust short-range correlations at temperatures far above the magnetic ordering temperatures. Theoretically, we show the existence of highly stable local magnetic moments at room temperature, with a giant room temperature lifetime $\tau$ of 130–300 ps due to a wide Mott bandgap. Below room temperature, a rapid growth of the in-plane correlation length $\xi$ signals the formation of strong short range magnetic order consistent with the experimental observations. We also obtain a temperature-driven crossover of the interlayer exchange interaction, which changes from positive (ferromagnetic) at high temperatures to negative (antiferromagnetic) in the low-temperature ordered phase.
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All authors T. B. Mazitov, M. I. Panin, A. S. Pakhomov, M. V. Bakhmetiev, E. O. Chiglintsev, A. I. Chernov, A. A. Katanin