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Physics Condensed Matter Materials Science

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Sunday 3 May

Materials Science

A Fully Ab-Initio Spin-Lattice Dynamics Framework for Magnetic Materials

Xianxi Zhang, Hongyu Yu, Liangliang Hong et al. (+1 more)

Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab initio SLD approach integrated into VASP, in which interatomic forces and effective magnetic fields are obtained at each time step from self-consistent constrained-moment density-functional calculations. The method is validated on four materials spanning ferromagnetic, non-collinear, and geometrically frustrated orders, recovering the correct magnetic ground state in every case from random initial conditions. SLD trajectories also provide physically correlated training data for magnetic machine-learning potentials, as demonstrated for BiFeO$_3$ by a reduction of up to approximately one order of magnitude in energy MAE over training on randomized spin configurations. This framework opens a practical first-principles route to finite-temperature spin-lattice coupled phenomena in magnetic materials.
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All authors Xianxi Zhang, Hongyu Yu, Liangliang Hong, Hongjun Xiang

Materials Science

Spin-orbit coupling effects in altermagnets: Interplay of weak spin and orbital ferromagnetism with relativistic splitting of electron states

L. M. Sandratskii, K. Carva and V. M. Silkin

The aim of the paper is to contribute to reaching a deeper understanding of the formation of relativistic effects in altermagnets. The focus of the paper is on the phenomena of weak ferromagnetism (WFM) and relativistic DFT calculations combined with the symmetry analysis on the basis of spin space groups. The consideration is performed on two different levels. On the first level, the atomistic magnetic structure of weak ferromagnetic state is calculated. Both spin and orbital atomic moments are taken into account. We study the dependence of the WFM moment on the strength of the SOC and obtain a peculiar nonmonotonous type of dependence. An interesting result is obtained in quasisymmetry (QS) calculation where only the component of the SOC collinear to the Néel vector is taken into account. In QS calculation the spin WFM is absent while the orbital WFM is present. This reveals a principal difference in the formation of the spin and orbital magnetic moments. On the second level, the study is focused on the properties of individual electron states. We introduce the notion of the magnetic structure of the electron state (MSES). It is shown how the collinear spin-MSESs of both metal and ligand atoms and compensated orbital-MSES of the ligand obtained in the nonrelativiatic calculation transform into complex noncollinear 3D MSESs of both spin and orbital nature. An important role in the formation of MSESs is played by the relativistic splitting of the accidental spin degeneracies at general k points filling the volume of the Brillouin zone. The formation of the regions of avoided crossings in the relativistic band structure is related to the nonmonotonous behavior of the WFM moment. The importance of the metal-ligand hybridization in the formation of the AM properties is discussed. Most of the calculations are performed for MnTe.
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Materials Science

Geometric Percolation Threshold Defines Half-Metallic Window in Vacancy-Doped Titanium disulfides

Shrestha Dutta and Rudra Banerjee

Defect engineering of two-dimensional materials routinely produces local magnetic moments, yet itinerant half-metallic ferromagnetism remains elusive – experiments frequently yield paramagnetic insulators. We resolve this paradox for vacancy-doped monolayer $1T$-\ptis~by demonstrating that the insulator-to-half-metal transition is governed by universal geometric percolation of the defect network, extending the percolation framework established for three-dimensional diluted magnetic semiconductors into the 2D vacancy-doped regime. Half-metallicity emerges via a two-step mechanism: crystal-field symmetry breaking ($O_h \to C_{4v}$) selectively stabilizes the Ti $3d_{z^2}$ orbital, generating robust local moments ($0.94~\mu_B$), but spin-polarized transport requires these moments to form a spanning cluster. At critical vacancy concentration $x_c \approx 12.5\%$, a percolation transition drives the majority-spin impurity band from flat, localized levels ($W < 0.1$~eV) to a dispersive 1.5~eV-wide band with 100% spin polarization and a minority-spin gap of 1.0~eV. The percolation mechanism is independently corroborated by a striking supercell-size effect: at identical concentration, $2\times2$ cells yield antiferromagnetic order while $4\times4$ cells mandate ferromagnetism, reflecting the presence or absence of a spanning cluster. We estimate a Curie temperature exceeding 300~K from the exchange coupling, and identify a geometric jamming instability at $x > 20\%$ that fragments the network. These results define a narrow functional window ($11\% < x < 15\%$) for half-metallic operation and establish geometric connectivity as a quantitative design principle for defect-engineered 2D spintronics.
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Materials Science

Universal Design Principles for High-Quality Persistent Spin Textures

Cheng-Ao Ji, Lingling Tao, James M. Rondinelli et al. (+1 more)

Persistent spin texture (PST) describes a unique spin-momentum locking in momentum space that maintains a uniform spin orientation through portions of the Brillouin zone (BZ), enabling exceptionally long spin lifetimes which are essential for applications in spintronics. However, materials exhibiting large BZ regions of high-quality PST, characterized by minimal spin deviation and long spin lifetimes, remain scarce. Here a universal model is introduced to capture the formation of superior PST regions arising from the interplay of spin-orbit fields at different k points. Within this framework, high-quality PSTs are identified in several systems belonging to various point groups. Notably, the nonpolar-chiral compound Na2Sn2O3 exhibits ~0.02 Å-2 high-quality PST region, which can be reversed by the switching of geometric chirality, while AgClO4 (D2d symmetry) exhibits a 0.016 Å-2 PST region. Significantly, Na2Sn2O3 and AgClO4 host persistent spin helices with spin lifetimes of 0.5-7.4 ns and 0.9-2.5 ns, respectively, among the longest reported for PST materials. In addition, both chemical substitutions and the application of pressure are demonstrated as effective routes for engineering high-quality PST. Our findings not only establish a universal principle for high-quality PST, but also provide promising materials across various point groups for the next-generation spintronic devices.
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All authors Cheng-Ao Ji, Lingling Tao, James M. Rondinelli, Xue-Zeng Lu

Materials Science

Physics-Constrained Learning of Dose-Dependent Spectral Degradation in Metal–Organic Frameworks from In Situ Low-Loss EELS

Gabriel T. dos Santos, Roberto dos Reis and Vinayak P. Dravid

Electron-beam irradiation limits atomic-resolution characterization of beam-sensitive hybrid materials, yet quantitative models that connect in situ spectroscopy to dose-dependent degradation remain scarce. Here we use a physics-informed neural network (PINN) to model beam-induced spectral evolution in MIL-101(Fe) from an in situ low-loss electron energy-loss spectroscopy (EELS) dose series. Each spectrum is reduced to fixed-window low-loss descriptors, $\tilde n_{\mathrm{eff},j}(\Phi)=\int_{\mathcal{W}_j}S(E,\Phi)\,dE$, evaluated over nominal $\pi$–$\pi^{*}$, C–C, C–O, and M–O windows. These descriptors are relative window-integrated low-loss spectral areas, not absolute f-sum-rule effective electron numbers. For each spectral channel, a latent integrity variable $C_i(\Phi)$ obeys the same uncoupled power-law degradation equation in normalized dose space, $dC_i/d\phi=-k_i C_i^{p_i}$, regularized by monotonicity, boundedness, and a single hierarchy prior $k_{\mathrm{C\text{-}O}}\geq k_{\mathrm{C\text{-}C}}$. Applied to nine dose frames spanning 152–1368~e$^-$/Å$^2$, the ensemble PINN identifies C–O and C–C as the most strongly dose-sensitive linker-associated channels, with half-integrity thresholds of approximately $1.0\times10^3$~e$^-$/Å$^2$. The 1–3~eV $\pi$–$\pi^{*}$-labelled window increases with dose and is therefore interpreted as a mixed low-energy response, likely involving oscillator-strength redistribution rather than direct monotonic loss of a single bond population. The framework provides a dose-dependent, spectroscopy constrained description of MOF degradation while also defining the limits of what fixed-window low-loss EELS can assign without independent chemical-state validation.
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Materials Science

Spin caloritronics: History and future prospects of experiments

Ken-ichi Uchida and Takamasa Hirai

Since the beginning of the 21st century, novel energy conversion and control principles utilizing the spin degree of freedom have been discovered in the field of spin caloritronics, which integrates spintronics with thermal transport and thermoelectric properties. In this article, we review the history of development of spin caloritronics and experimental studies on various transport phenomena caused by heat-charge-spin interactions. We then discuss future prospects in spin caloritronics from the viewpoints of measurement techniques, physics, materials science, and engineering applications. Spin caloritronics is now at a turning point, transitioning from fundamental condensed matter physics to materials science, and further development is anticipated in both fundamental and applied research.
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Materials Science

Generalized continuum theory of phonon angular momentum in crystals

Mamoru Matsuo, Naoki Nishimura, Ai Yamakage et al. (+1 more)

We formulate a generalized continuum theory of phonon angular momentum in crystals by introducing a local SO(3) material frame in addition to the macroscopic displacement field. The local frame represents rotational optical degrees of freedom of the unit cell and brings acoustic displacement modes and optical rotational modes into a common long-wavelength continuum description. In the linearized limit, the co-rotated deformation gradient and the rotational gradient associated with the local material frame recover the Eringen microdeformation and wryness tensors; isotropic micropolar elasticity then appears as a special case. Rotational symmetry and Noether's theorem determine the continuum phonon angular-momentum density, including both the displacement-polarization contribution and the intrinsic microrotation contribution. The theory further identifies the locking limit in which microrotation reduces to lattice vorticity and the improper-symmetry-breaking terms responsible for chiral phonon splitting.
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All authors Mamoru Matsuo, Naoki Nishimura, Ai Yamakage, Takeo Kato

Saturday 2 May

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

Efficiency in a repetitive pulse magnet

Akihiko Ikeda, Yuto Ishii, Yasuhiro H. Matsuda et al. (+3 more)

A repetitive-pulse magnet is a promising tool when combined with repetitive excitations, such as pulsed lasers. Technically, the repetition and the magnetic field values in a repetitive-pulse magnet are limited by the Joule heating in the coil. Here, we analytically examine the relationship between the coil's dimensions and its efficiency, assuming negligible heating of the coil, to design an optimized high-repetition, high-magnetic-field coil. We calculated the dependence of the maximum magnetic field, energy loss, pulse duration, form factor, impedance, and maximum current on the coil's geometry. We found that the smaller the coil, the more pulses and the more intense the magnetic fields we can obtain under a given condition. We argue that the obtained trend arises from a complex interplay among various parameters.
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All authors Akihiko Ikeda, Yuto Ishii, Yasuhiro H. Matsuda, Go Yumoto, Ayumi Abe, Ryusuke Matsunaga

Materials Science · Cross-listed from physics.optics

Strong light-matter interactions in hybrid polaritonic systems

Ben Johns, Andrea Schirato, Federico Toffoletti et al. (+12 more)

Strong light-matter coupling gives rise to polaritons - hybrid excitations whose mixed photonic and matter character enables control over optical, electronic and chemical properties. This Feature Article surveys the main architectures supporting polariton formation, including photonic microcavities, plasmonic nanostructures, open cavities and metasurfaces, and outlines how inorganic semiconductors, organic aggregates and hybrid systems access strong and ultrastrong coupling. Key phenomena such as coherent dynamics, vibronic interactions, dark-state reservoirs and polariton-mediated energy and electron transport are discussed, together with the experimental and theoretical tools used to study them. We highlight examples where strong coupling modifies charge transport, energy flow and chemical reactivity, and we summarize emerging regimes, including intermediate and dark-strong coupling, that broaden the landscape of hybrid light-matter physics.
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All authors Ben Johns, Andrea Schirato, Federico Toffoletti, Tommaso Giovannini, Mirko Vanzan, Margherita Marsili, Giovanni Parolin, Giulia Dall'Osto, Ajay Kumar Poonia, Chiara Cappelli, Francesca Baletto, Stefano Corni, Elisabetta Collini, Margherita Maiuri, Nicolò Maccaferri

Materials Science

Deterministic Realization of Complex Local Strain Fields and Bandgap Profiles in Two-Dimensional Materials

Lottie L. Murray, Eric Herrmann, Igor Evangelista et al. (+5 more)

Emerging classical and quantum device concepts demand precise spatial control over the optoelectronic properties of two-dimensional (2D) materials, but deterministic engineering via local multiaxial strain distributions remains challenging. Using Ga$_2$Se$_2$, we demonstrate a material-agnostic platform in which nanostructure geometry deterministically prescribes in-plane strain profiles in suspended van der Waals membranes. We first use hyperspectral photoluminescence mapping and experimentally-constrained finite element analysis to quantify the experimental biaxial and uniaxial strain gauge factors that relate strain to the change in bandgap. We next show that a two-component analytical model can predict, with less than 12% error, spatially-resolved bandgap shifts arising from multiaxial strain distributions in complex geometries, including the interactions between adjacent nanostructures. Finally, we demonstrate that this approach can be extended to other materials. The results demonstrate that nanostructure design provides a quantitative, deterministic framework for the realization of designed strain and bandgap distributions in 2D materials.
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All authors Lottie L. Murray, Eric Herrmann, Igor Evangelista, Sai Rahul Sitaram, Ke Ma, Anderson Janotti, Xi Wang, Matthew F. Doty

Materials Science

Revealing the kinetics of interfacial surfactant phase transitions through multiscale simulations and in-situ plasmonic sensing

Esmée Berger, Narjes Khosravian, Ferry Anggoro Ardy Nugroho et al. (+3 more)

Surfactant self-assembly at solid-liquid interfaces governs interfacial stability, transport, and reactivity across many technologies, yet resolving interfacial surfactant phases and their transition kinetics in situ remains challenging. Here, we establish an atomistically grounded plasmonic framework that quantitatively maps interfacial surfactant phases and phase transitions onto optical signatures. Distinct morphologies differ in packing and hydration, modifying the effective permittivity within the optical near field and producing surfactant phase-specific plasmonic extinction peak shifts. Using cetyltrimethylammonium bromide on silica as a prototypical surfactant-surface system, we combine atomistic simulations, electronic-structure calculations, and continuum electrodynamics to translate molecular morphologies into predicted spectral shifts for literature-reported surface phases. We experimentally confirm the predicted ordering and magnitude of steady-state peak shifts during stepwise concentration changes, and extract transition kinetics from exponential relaxations of the time-resolved peak shift. A key mechanistic signature is reversal of the spectral shift direction upon transition from an impermeable bilayer to a water-accessible, channel-containing phase, consistent with hydration-driven reduction of the local effective permittivity. Because the approach relies on dielectric contrast in the plasmonic near field and works through a dielectric overlayer, it provides a broadly applicable route for real-time identification of interfacial surfactant phases and their kinetics in aqueous conditions.
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All authors Esmée Berger, Narjes Khosravian, Ferry Anggoro Ardy Nugroho, Joakim Löfgren, Christoph Langhammer, Paul Erhart

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

Multi-probe detection of domain nucleation across the metal-insulator transition in VO$_2$

Shubhankar Paul, Giordano Mattoni, Amitava Ghosh et al. (+7 more)

Electronic and structural degrees of freedom are often intimately coupled in strongly correlated systems, which result in intriguing macroscopic and microscopic phenomena. Using the well-studied material VO$_2$ as a prototype, here we explore the domain distribution across the metal-insulator transition (MIT). We use macroscopic as well as microscopic techniques, such as first-order reversal curve (FORC) and infrared imaging, to probe the domain distributions across the MIT. This study compares MIT in thin films of VO$_2$ with different grain sizes grown by pulsed laser deposition and dc sputtering. We explore the relation between the nature of the FORC distribution and the corresponding thermal hysteresis due to interactions between the supercooled metallic domains and surrounding insulating matrix. Our multi-probe study with quantitative analysis provides a correlation between the growth, domain interaction, and domain nucleation process in MIT.
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All authors Shubhankar Paul, Giordano Mattoni, Amitava Ghosh, Pooja Kesarwani, Dipak Sahu, Monika Ahlawat, Ashok P, Amit Verma, Vishal Govind Rao, Chanchal Sow

Materials Science

SR-CGCNN: Shared Recurrent Convolution in Crystal Graph Neural Networks for Materials Property Prediction

Satadeep Bhattacharjee

Crystal graph neural networks predict materials properties by propagating information through local atomic environments. In conventional crystal graph convolutional neural networks (CGCNNs), this propagation depth is increased by stacking independently parameterized convolutional layers. This coupling between message-passing depth and parameter count raises a simple question: can repeated application of the same learned local update recover most of the benefit of a deeper CGCNN? We address this question by introducing a shared-recurrent CGCNN (SR-CGCNN), in which the main crystal-graph convolutional weights are tied across recurrent message-passing steps. The graph construction, pooling operation, and prediction head are kept unchanged, allowing a controlled comparison with standard CGCNN baselines. On Materials Project-derived formation-energy and band-gap datasets, a three-step SR-CGCNN approaches the accuracy of a standard three-layer CGCNN while using only $34.5\%$ of its trainable convolutional parameters. The formation-energy test mean absolute error changes from $0.0945$ to $0.0986~\mathrm{eV\,atom^{-1}}$, while the band-gap error changes from $0.4346$ to $0.4503~\mathrm{eV}$. These results indicate that repeated shared message passing can provide a parameter-efficient approximation to stacked CGCNN depth, offering a compact recurrent interpretation of crystal graph convolution.
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Materials Science

Inverse Materials Design via Joint Generation of Crystal Structures and Local Electronic Descriptors

Ibuki Okuda, Izumi Takahara and Teruyasu Mizoguchi

Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can degrade the structural quality that current generative models otherwise achieve. We propose a diffusion framework that jointly denoises crystal-structure variables and site-resolved local electronic descriptors through a shared score network. As representative descriptors, we adopt Bader charge and atomic density of states (atomic DOS). Under both band-gap and formation energy conditioned generation, the joint models achieved higher success rates than the structure-only baseline in most target conditions, while simultaneously increasing the fraction of generated structures that satisfy uniqueness, novelty, thermodynamic stability, and physical validity (VSUN criteria). A dummy-variable control confirms that these gains originate from the electronic content of the descriptors rather than from auxiliary site-wise variables. The generated Bader charges agree with DFT references with an MAE of 5.5e-2 e on stable structures, and the generated atomic DOS captures the coarse spectral profile of the DFT reference around the modal accuracy range, although finer details and accuracy vary with elemental species. These results establish local electronic descriptors as effective generative variables that serve two complementary roles: broadening the explored materials space through increased structural diversity, and mitigating the trade-off between property targeting and structural quality by guiding the structural trajectory toward electronically plausible configurations during joint denoising.
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Materials Science

Composition-Driven Tunable Optical and Electrical Properties in Van der Waals Ferroelectric NbOI2-xClx Alloys

Gaolei Zhao, Juhe Liu, Jinkai Huo et al. (+10 more)

Layered niobium oxide dihalides NbOX2 (X = I, Cl), as a new family of Van der Waals (vdW) ferroelectrics, have attracted extensive attention, while achieving non-volatile modulation of their optical and electrical properties remains challenging, thereby limiting their integration into next-generation nanoelectronics and optoelectronics. Here, we report the controlled fabrication of highly crystalline NbOI2-xClx vdW alloys with composition-driven tunable optical and electrical properties via a chemical vapor transport method. Comprehensive experimental characterization combined with first-principles calculation shows that the crystal lattices, phonon modes, and band structures of NbOI2-xClx can be well tailored, which are distributed between NbOI2 and NbOCl2. Both the amplitude and polarization of second harmonic generation optical signal in NbOI2-xClx exhibit pronounced compositional dependence, offering optical evidence for tunable in-plane ferroelectric characteristic. Moreover, field-effect transistors based on NbOI2-xClx display robust n-type semiconducting behavior, with threshold voltage and carrier mobility precisely modulated through adjustment of I/Cl molar ratio. Furthermore, 2D NbOI2-xClx photodetectors across all compositions exhibit exceptional gate-tunable current on/off ratio and strong polarization-sensitive photo-response. This study thus provides a new vdW ferroelectric material platform with tunable optical and electrical properties, paving the path for its implementation in modern nanophotonics and nanoelectronics.
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All authors Gaolei Zhao, Juhe Liu, Jinkai Huo, Tian Han, Yunhao Tong, Hu Wang, Konstantin Kozadaev, Andrei Zheltkovich, Changsen Sun, Alexei Tolstik, Andrey Novitsky, Lujun Pan, Dawei Li

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

Interplay of Valley, Orbital, Spin, and Layer Degrees of Freedom in Ta$_2$CS$_2$ MXene

Kunal Dutta, Anupam Mondal, Sayantika Bhowal et al. (+2 more)

We show that the MXene Ta$_2$CS$_2$ provides an excellent platform for hosting multiple coupled degrees of freedom, viz., valley, spin, orbital, and layer. The interplay among these degrees of freedom gives rise to a range of intriguing properties in reciprocal space, including valley-orbital and orbital-layer coupling. In the presence of spin-orbit interaction, these couplings lead to valley-dependent and layer-dependent spin splitting of the electronic bands. We further show that the intrinsic electric polarization in Ta$_2$CS$_2$ introduces an additional tuning parameter, enabling control over these coupled degrees of freedom and resulting in switchable valley-dependent orbital moments and Zeeman-like spin splitting. We demonstrate that these nontrivial orbital and spin textures manifest in the orbital and spin Hall effects, respectively. Our results establish noncentrosymmetric MXenes as a promising platform for exploring the interplay among multiple degrees of freedom, their tunability, and the resulting orbital and spin transport phenomena in these two-dimensional materials, thereby paving the way for next-generation spin-orbitronic devices.
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All authors Kunal Dutta, Anupam Mondal, Sayantika Bhowal, Subhradip Ghosh, Indra Dasgupta

Materials Science

Grain boundary segregation of light elements and their effects on cohesion in ferritic steels

Han Lin Mai, Xiang-Yuan Cui, Tilmann Hickel et al. (+2 more)

Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of ab initio datasets for light elements in steels makes reproduction and extraction of general trends from the literature difficult. Here, we present a comprehensive ab initio evaluation of the segregation energies and cohesive effects for H, He, B, C, N, O, P, S, extensively sampling both substitutional and interstitial sites in six model coincident site lattice (CSL) ferritic iron GBs using density functional theory (DFT). Cohesive effects are evaluated in both a quantum-chemistry bond-order and rigid Rice-Wang interfacial cohesive strength framework. Our calculations indicate that, compared at the same concentration, B and C enhance GB cohesion, N, P, H are mildly detrimental, and He, O, S as powerful decohesive agents/embrittlers. Sampling both interstitial and substitutional starting positions is necessary to accurately capture segregation spectra. Commonly utilised sampling criteria such as site volumes prove insufficient for identifying deepest GB binding sites. Solutes placed in either kind of site can induce large relaxations to the same final configuration, resulting in site classification ambiguity. The nearest neighbour distance of a solute to its neighbours after relaxation is shown to be a controlling factor for the lower threshold of segregation energies at sites. The freely available DFT dataset and analysis repositories are expected to advance understanding of GB segregation behaviours of light elements in steels and serve as a resource for developing machine learning interatomic potentials.
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All authors Han Lin Mai, Xiang-Yuan Cui, Tilmann Hickel, Simon P. Ringer, Jörg Neugebauer

Friday 1 May

Materials Science · Cross-listed from cs.LG

Predicting Euler Characteristics and Constructing Topological Structure Using Machine Learning Techniques

Gyunghun Yu, Seong Min Park, Han Gyu Yoon et al. (+4 more)

This study proposes a novel approach to extract topological properties, specifically the Euler characteristic, from input images using neural networks without relying on large pre-existing datasets but with a single geometric image. Inspired by solid-state physics, where topological properties of magnetic structures are derived from spin field analysis, our model generates a unit vector field from an image, interpreted as a spin configuration. The Euler characteristic is then predicted by computing the skyrmion number of this generated spin configuration. Remarkably, the network learns to construct chiral magnetic textures without access to ground-truth chiral spin configurations, relying instead on only a single, simple geometric image and the straightforward skyrmion number computation. Furthermore, spin configurations generated by independently trained networks can be non-unique due to inherent degrees of freedom. To constrain these degrees of freedom and further refine the spin configuration, we incorporate a magnetic Hamiltonian, comprising exchange interaction, Dzyaloshinskii-Moriya (DM) interaction, and anisotropy, as an additional, physics-informed loss function. We validate the model's efficacy on complex geometrical shapes and demonstrate its applicability to practical tasks.
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All authors Gyunghun Yu, Seong Min Park, Han Gyu Yoon, Tae Jung Moon, Jun Woo Choi, Hee Young Kwon, Changyeon Won

Materials Science

Rational Mechanics of Material Strength in Brittle Solids

Arash Yavari and Aditya Kumar

Material strength is a classical concept with renewed importance in fracture mechanics, particularly in crack nucleation in brittle solids. We formulate material strength in finite elasticity and examine its geometric, constitutive, and symmetry-theoretic foundations. Spatial covariance requires a strength function to depend on both stress and the corresponding strain measure, so that strength is governed by the pair (stress,strain), not stress alone, and only then can representations based on different stress measures be consistently related, with classical stress-based criteria recovered as a special case. We analyze covariance under spatial diffeomorphisms and relate formulations based on the first Piola–Kirchhoff, second Piola–Kirchhoff, and Cauchy stresses. For stress-based criteria, we define the strength hypersurface as a subset of the constitutively admissible stress manifold and study the associated safe domain. Under standard regularity assumptions and the requirement that sufficiently large stresses are inadmissible, the strength surface is a smooth compact hypersurface of this manifold. For isotropic solids, we show that the safe domain is star-shaped under a proportional-reduction hypothesis. We extend the formulation to anelastic brittle solids, showing that residual stresses and eigenstrains modify the strength surface through the material metric, and discuss anisotropic strength via material symmetry.
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Materials Science

Dirac Semimetal Phase in Rhombohedral $\beta -$Cu$_{2}$Se

Thomas Steele, Becker Sharif, David Lederman et al. (+2 more)

Having been extensively studied during last decades in the fields of thermoelectics and ionic conductors, the $\alpha $ phase of Cu$_{2}$Se with antfluoride crystal structure has recently emerged as a topological zero-gap semimetal with a quadratic contact point which exists at the Fermi surface of its bulk electronic spectrum. Here we argue based on density functional electronic structure calculation that the $\beta $ phase of Cu$_{2}$Se realized in a recently discovered rhombohedral structure shows a Dirac semimetal behavior of the electrons near the Fermi level. These topological semimetals are currently generating a lot of interest due to unusual transport phenomena, such as strong quantum oscillations, large magnetoresistance effect and ultrahigh carrier mobilities with their Fermi velocities potentially exceeding graphene. We show that there exist Fermi arc states at the surface spectrum of $\beta -$Cu$_{2}$Se that are topologically protected by the bulk Dirac points. Their shape and spin properties should be resilient to the back- and side scattering effects in the surface transport, suggesting new ways for realizing high-mobility electronic devices.
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All authors Thomas Steele, Becker Sharif, David Lederman, Xiangang Wan, Sergey Y. Savrasov

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

Tracking thermal transport in colloidal quantum dot films using in-situ time-resolved X-ray diffraction

Eliza Wieman, Nejc Nagelj, Ethan Curling et al. (+9 more)

Colloidal quantum dots (QDs) and their thin-films are increasingly used in electronic and photonic devices replacing traditional bulk semiconductors. However, thermal properties of the QDs are comparatively underexplored relative to device development efforts. This study shows the use of time-resolved X-ray diffraction as a contact-free method to probe the thermal response of QDs in device-like environments, providing in-situ insights for future thermal management strategies. Through the extraction of Debye-Waller Factors on a sub-nanosecond timescale, we use time-resolved X-ray diffraction to directly capture the heating and cooling of core/shell CdSe/CdS QDs following pulsed optical excitation. In a QD thin-film that actively provides optical gain, the thermal conductivity is found to be as low as 0.55 $\mathrm{W\,m^{-1}\,K^{-1}}$, because of the poor heat flow within close-packed QD solids. For QDs dispersed in liquids, interfacial thermal conductance is found to dominate the thermal relaxation with a conductance on the order of 15 $\mathrm{MW\,m^{-2}\,K^{-1}}$.
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All authors Eliza Wieman, Nejc Nagelj, Ethan Curling, Larry Chen, Jin Yu, A. Paul Alivisatos, Aaron Lindenberg, Benjamin T. Diroll, Jacob H. Olshansky, Jihong Ma, Burak Guzelturk, Benjamin L. Cotts

Materials Science

Experimental investigation of altermagnetic order in Cr-doped FeSb2

A K M Ashiquzzaman Shawon, Eoghan Downey, Shane Smolenski et al. (+16 more)

Altermagnets are a class of materials with compensated magnetic moments, in which spin sublattices are related by specific rotational symmetries other than inversion or translation. This allows time-reversal symmetry to be broken without a net magnetization. Cr-doped FeSb2 has been theoretically proposed as a candidate d-wave altermagnetic system, yet its magnetic ground state has remained unresolved. Here, we synthesize single crystals of Fe1-xCrxSb2 and investigate their electrical transport and magnetic properties, with a focus on Fe0.85Cr0.15Sb2. Magnetization measurements suggest spin-compensated ordering below ~3.5 K, where magnetic moments align along the crystallographic b-direction. Transport measurements reveal a crossover from large positive to negative magnetoresistance, while an anomalous Hall response emerges below 5 K, indicating time-reversal symmetry breaking. Muon spin relaxation measurements confirm that the magnetic ordering below 3.5 K is bulk in nature. The absence of coherent oscillations in zero-field {\mu}SR spectra and of magnetic Bragg intensity in single-crystal neutron diffraction establishes that the magnetically ordered state is short-range or disordered, rather than collinear altermagnetic order. These results demonstrate that Cr-doping alone breaks time-reversal symmetry without stabilizing long-range altermagnetic order in FeSb2.
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All authors A K M Ashiquzzaman Shawon, Eoghan Downey, Shane Smolenski, Thomas J. Hicken, Tatenda Kanyowa, Amir Henderson, Si Athena Chen, Mingyu Xu, Trisha Musall, Rafael Lopes Sabainsk, Zachary J. Morgan, Wei Tian, Yuan Zhu, Weiwei Xie, Elena Gati, Lu Li, Zurab Guguchia, Huibo Cao, Na Hyun Jo

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

Non-Equilibrium Thermodynamic Extremal Principles During Filament Formation in ECM Memristors

Justin Brutger and Xiao Shen

Electrochemical metallization (ECM) memristors have potential applications in future neuromorphic computing hardware. The set, reset, and variable-resistance features of these devices originate in the formation and breakup of metal filaments in a solid-state electrolyte. While the performance characteristics of these devices are widely investigated, the driving principles behind the morphology of the filament formation process remain unclear. In this study, we propose an approach motivated by the extremal principles found in non-equilibrium thermodynamics and observe an entropy production and energy dissipation rate minimization during the filament-forming process in kinetic Monte Carlo simulations.
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Materials Science · Cross-listed from physics.chem-ph

Stochastic Cluster Expansion for Excited State Energies

Annabelle Canestraight, Russell Miller, Libor Veis et al. (+1 more)

Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the stochastic cluster expansion (SCE) framework previously developed for ground-state correlation energies, we extend the formalism to excitation gaps by expressing energy differences directly as a hierarchy of orbital-space cluster contributions. In this formulation, excitation energies are reconstructed from reduced-rank calculations involving a minimal frontier chemical subspace (FCS), treated exactly, together with stochastic sampling of the remaining orbital environment. This approach eliminates the need for large or chemically preselected active spaces. We demonstrate the method on charge-transfer complexes and polyacenes, where accurate singlet-triplet gaps are obtained that agree with full-system results. The method converges with low-order cluster terms and provides a systematically improvable framework for excited states in correlated systems.
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All authors Annabelle Canestraight, Russell Miller, Libor Veis, Vojtech Vlcek

Materials Science · Cross-listed from physics.optics

Two-Photon-Induced Direct 3D Printing of Freeform High-Index Phase-Change Sb2S3 Nanostructures

Abhrodeep Dey, Andrea Dellith, Anne Sauer et al. (+7 more)

Chalcogenides have recently emerged as an important class of phase-change materials (PCMs) for nanophotonics, owing to their very high refractive index (RI) and low optical loss in the visible to near-infrared range. They exhibit an ultralarge RI change (> 0.7) upon phase transition, which can be triggered by multiple stimuli such as electrical bias, laser illumination or thermal heating. These properties make them highly appealing materials for flat optics and metasurface applications. Current nanophotonic implementations of chalcogenide PCMs mostly rely on two-dimensional (2D) or quasi three-dimensional (3D) thin film patterning based on the coating of chalcogenide materials from a solid-state target. This limits fast prototyping of 3D freeform micro- and nanostructures, thus restricting geometric design freedom and device functionality. Here, we demonstrate a solution-phase direct printing of chalcogenide PCMs into functional structures. The method is based on dip in two photon-induced solidification (DITPS) of a specially synthesized antimony trisulfide (Sb2S3) precursor solution. Direct printing with DITPS is simple, maskless, fast and cost effective, enabling true freeform 3D printing of photonic devices with sub micron resolution. We show direct writing of Sb2S3 helices with different wire cross section profiles on gold and ITO substrates, as well as functional planar Fresnel zone plates (FZPs) and computer generated hologram metasurfaces (CGHMs) in a single printing step. This freeform DITPS approach thus enables rapid 3D prototyping of high index metasurfaces and opens a route to integrating high-index PCMs into existing photonic architectures and device platforms.
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All authors Abhrodeep Dey, Andrea Dellith, Anne Sauer, Uwe Hübner, Henrik Schneidewind, Markus A Schmidt, Astrid Bingel, Volker Deckert, Jer-Shing Huang, Wei Wang

Materials Science

A hidden bulk polymorph governs charge transport dimensionality in an organic semiconductor

Caterina Zuffa, Marco Bardini, Fabian Gasser et al. (+11 more)

Organic semiconductors (OSCs) are widely explored for flexible optoelectronic technologies, with performance governed not only by molecular design, but also by solid-state packing, which can give rise to polymorphism. Dinaphthothienothiophene (DNTT) is a benchmark OSC that has long been considered monomorphic. Here, we discover, isolate, and resolve the crystal structure of a previously unrecognised bulk polymorph of DNTT, termed blue DNTT owing to its characteristic blue emission. Coexisting with the well-known (green) DNTT in commercial powders, yet previously overlooked, blue DNTT represents the thermodynamically stable form. By combining X-ray diffraction, Raman, and THz spectroscopy with simulations, we demonstrate that polymorphism in DNTT reshapes the low-frequency phonon landscape and transfer-integral network, impacting charge transport. While green DNTT exhibits two-dimensional charge transport with holes more mobile than electrons, blue DNTT shows charge transport along all crystallographic directions enabled by a distinct herringbone packing. Electron mobility along the crystallographic a and b-axes in blue DNTT exceeds twice the hole mobility in the green phase. To our knowledge, this is the first reported acene-based semiconductor exhibiting three-dimensional charge transport. Polymorphism emerges as a key lever to tune charge transport dimensionality and carrier efficiency in organic semiconductors.
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All authors Caterina Zuffa, Marco Bardini, Fabian Gasser, Mauricio Sevilla, Robinson Cortes-Huerto, Alessandro Greco, Lorenzo Soprani, Guanzhao Wen, Jaco J. Geuchies, Mischa Bonn, Gabriele D'Avino, Lucia Maini, Hai I. Wang, Lucia Di Virgilio

Materials Science

Understanding the lifetime of water with dynamic network analysis: the case of CsOH.H2O

Graeme J. Ackland, Ciprian G. Pruteanu, John S. Loveday et al. (+1 more)

We describe the atomic-level motions in caesium hydroxide monohydrate (CsOH$\cdot$H$_2$O), which is a chemical compound containing layers of water and hydroxide ions. At this composition, each oxygen is involved in three hydrogen bonds which, in the hexagonal structure, form a quasi-2D honeycomb lattice. While oxygen and caesium atoms form a typical crystal lattice, the dynamics of the hydrogen atoms are more complex. Here we show that the covalent and hydrogen bonds are continually interconverting, meaning that the water and hydroxyl are interconverting by proton exchange. The order-disorder transition of the water and hydroxyl proceeds by chemical reaction rather than rotation or diffusion of the molecules. A hydrogen can rotate out of the layer, leaving a vacant site in the 2D layer. Such a hydrogen vacancy can diffuse rapidly by single molecule rotation, leading to fast-ionic conduction. The proton exchange leads to a novel type of Raman activity combining stretch and exchange processes, for which we develop a theoretical model. This would manifest in a broad single peak associated with both H$_2$O and OH stretches and a low frequency peak appearing at elevated temperature.
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All authors Graeme J. Ackland, Ciprian G. Pruteanu, John S. Loveday, Keishiro Yamashita

Materials Science

Influence of Coherent Elastic Strain on Phase Separation in BCC Nb-V Alloys

Siya Zhu and Raymundo Arróyave

Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates coherent elastic compatibility directly into phase-diagram calculations alongside conventional CALPHAD chemical free energies. Applied to the BCC Nb-V system, the framework shows that coherent elasticity substantially suppresses phase separation, narrows the miscibility gap, and lowers the critical temperature toward experimentally observed values. Beyond these quantitative effects, the coherent constraint qualitatively alters the interpretation of phase equilibria: the equilibrium decomposition compositions become functions of both temperature and overall alloy composition, so the two-phase boundary no longer represents unique coexistence compositions. These results establish coherent elasticity as a key thermodynamic factor in lattice-mismatched systems and provide a general framework for coherent phase-diagram modeling.
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Materials Science

Revealing the origin of XMCD in an altermagnet via three-dimensional control of spins

Daire Mallon, Zixuan Wu, Jheng-Cyuan Lin et al. (+15 more)

Altermagnets are an emerging class of collinear antiferromagnets that exhibit unconventional spin-polarised electronic bands, potentially unlocking new functionalities that do not rely on spin-orbit coupling (SOC). Experimental signatures traditionally associated with spin polarisation, like X-ray magnetic circular dichroism (XMCD), are thus being used as a validation of altermagnetism. However, unlike altermagnetic spin-splitting, these responses require SOC and are not invariant under spin-space rotations. This brings into question the extent to which they can be considered direct signatures of altermagnetism. Here, we exploit the g-wave altermagnet $\alpha$-Fe$_{2}$O$_{3}$ to demonstrate that XMCD is governed precisely by the spin-direction-induced symmetry breaking that altermagnetic spin groups are designed to ignore. Strikingly, the XMCD is highly anisotropic and is decoupled from the weak magnetic canting. We show that this anomalous XMCD can be described by on-site Faraday tensors capturing the locally uncompensated spin-orbital anisotropies - a scenario that can be applied to other altermagnets. Leveraging this, we reconstruct complete vectorial maps of nanoscale textures in $\alpha$-Fe$_{2}$O$_{3}$ thin films, including domain walls and topological solitons, which are promising for building future spintronics and magnonics devices.
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All authors Daire Mallon, Zixuan Wu, Jheng-Cyuan Lin, Ruiwen Xie, Bo Zhao, Charles Godfrey, Qing He, Lucia Iglesias, Pierluigi Gargiani, Manuel Valvidares, Peter Bencok, Francesco Maccherozzi, Larissa S. I. Veiga, Paul Steadman, Manuel Bibes, Hongbin Zhang, Paolo G. Radaelli, Hariom Jani

Materials Science · Cross-listed from cs.CL

Can Coding Agents Reproduce Findings in Computational Materials Science?

Ziyang Huang, Yi Cao, Ali K. Shargh et al. (+15 more)

Large language models are increasingly deployed as autonomous coding agents and have achieved remarkably strong performance on software engineering benchmarks. However, it is unclear whether such success transfers to computational scientific workflows, where tasks require not only strong coding ability, but also the ability to navigate complex, domain-specific procedures and to interpret results in the context of scientific claims. To address this question, we present AutoMat, a benchmark for evaluating LLM-based agents' ability to reproduce claims from computational materials science. AutoMat poses three interrelated challenges: recovering underspecified computational procedures, navigating specialized toolchains, and determining whether the resulting evidence supports a claim. By working closely with subject matter experts, we curate a set of claims from real materials science papers to test whether coding agents can recover and execute the end-to-end workflow needed to support (or undermine) such claims. We then evaluate multiple representative coding agent settings across several foundation models. Our results show that current LLM-based agents obtain low overall success rates on AutoMat, with the best-performing setting achieving a success rate of only 53%. Error analysis further reveals that agents perform worst when workflows must be reconstructed from paper text alone and that they fail primarily due to incomplete procedures, methodological deviations, and execution fragility. Taken together, these findings position AutoMat as both a benchmark for computational scientific reproducibility and a tool for diagnosing the current limitations of agentic systems in AI-for-science settings.
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All authors Ziyang Huang, Yi Cao, Ali K. Shargh, Jing Luo, Ruidong Mei, Mohd Zaki, Zhan Liu, Wyatt Bunstine, William Jurayj, Somdatta Goswami, Tyrel McQueen, Michael Shields, Jaafar El-Awady, Paulette Clancy, Benjamin Van Durme, Nicholas Andrews, William Walden, Daniel Khashabi