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Physics Condensed Matter Materials Science

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Monday 11 May

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

Orbital and Spin Nernst Effects in Monolayers of Transition Metal Dichalcogenides

Saikat Saha, Arnab Bose and Sayantika Bhowal

In recent years, orbitronic effects have attracted growing attention as complementary counterparts to the well-established spintronic phenomena. In this work, we demonstrate that monolayers of transition metal dichalcogenides provide an excellent platform for the observation of the orbital Nernst effect, a relatively less explored phenomenon describing the generation of a transverse orbital current in response to an applied temperature gradient. We show that, similar to its electrical counterpart, viz., the orbital Hall effect, the orbital Nernst effect does not require the presence of spin-orbit coupling. Analytical results based on a low-energy valley model offer key insights into the underlying mechanisms, highlighting in particular the crucial role of electronic states at the Fermi energy for the emergence of this effect. The inclusion of spin-orbit coupling further gives rise to a spin Nernst effect, which scales with the strength of spin-orbit coupling and vanishes in its absence. We substantiate our analytical findings with full Brillouin-zone tight-binding results for two representative systems, monolayer 2H MoS$_2$ and 2H NbS$_2$. Our results show that while both orbital and spin Nernst conductivities in MoS$_2$ require electron or hole doping, both effects are intrinsically present in metallic NbS$_2$. Our work reveals the central role of orbital and spin Berry curvatures, identifies doping as an effective route for tuning orbital and spin Nernst responses, and proposes a possible experimental setup for detecting these effects in monolayer transition metal dichalcogenides.
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Materials Science · Cross-listed from cond-mat.stat-mech

Families of planar lattices with arbitrarily high $T_{\rm c}$ for the ferromagnetic Ising model

Davidson Noby Joseph, Connor M. Walsh and Igor Boettcher

We construct families of periodic tessellations of the plane with arbitrarily high critical temperature, $T_{\rm c}$, for the classical nearest-neighbor ferromagnetic Ising model. Our approach is motivated by recently found exact bounds, which imply that large values of $T_{\rm c}$ require large values of the maximal coordination number of the lattice, $q_{\rm max}$. We create such lattices through iterative triangulation and derive explicit expressions for their $T_{\rm c}$. Furthermore, we show that $T_{\rm c}$ for these families scales asymptotically as $T_{\rm c}/J\sim A \ln q_{\rm max}-2 \ln \ln q_{\rm max}$ with a universal prefactor $A=2/\ln 2$. We introduce a function $T_{\rm c}^*(q_{\rm max})$ that we conjecture to be optimal for all periodic tessellations of the plane. We show that the family of so-called Apollonian lattices, which are derived from the Triangular lattice through iterative triangulation, saturates this bound. The lattices discussed in this work are relevant for theoretical questions of optimality in network systems and may be realized experimentally in Coherent Ising Machines or topoelectric circuits in the future.
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Materials Science

Valley-contrasting Spin Textures in Janus Metal Phosphochalcogenides

Zeyu Yin, Li Liang, Zhichao Zhou et al. (+1 more)

Momentum-resolved spin textures and potential valley-contrasting physical properties in the momentum space are two intriguing characteristics of noncentrosymmetric materials, and they have broad applications in spintronics and valleytronics. The realization of diverse spin textures within a single material, along with their further coupling to the valley degree of freedom, is highly desirable. Via first-principles calculations, we investigate electronic properties of Janus MP$_2$S$_3$Se$_3$ monolayers, which exhibits distinct spin textures at different valleys. While Ising-type spin textures are located at $K_\pm$ valleys, the symmetry breaking from the Janus structure brings about a coexistence of Weyl-type and Rashba-type spin textures at $\Gamma$ valley. In addition to valley-contrasting spin textures, valley dependence also occurs in Berry-curvature-driven anomalous Hall currents and optical selectivity. Besides, energy differences between $\Gamma$ and $K_\pm$, as well as band gaps, are highly tunable by applied strain. These findings present an intriguing coupling between diverse spin textures and multiple valleys, and pave the way for designing advanced electronic devices that leverage spin and valley degrees of freedom.
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All authors Zeyu Yin, Li Liang, Zhichao Zhou, Xiao Li

Sunday 10 May

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

Polarizable Embedding QM/MM for Periodic Systems

Julian Bessner, Anoop Ajaya Kumar Nair, Magnus Andreas Hilduberg Christiansen et al. (+3 more)

A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is coupled to a single center multipole expansion (SCME) model, characterising H$_2$O molecules in the MM region. In SCME the H$_2$O molecules are ascribed anisotropic dipole and quadrupole polarizabilities and permanent multipoles up to and including the hexadecapole. Our embedding scheme illustrates a smooth and efficient convergence pattern of the periodic interaction potential by introducing a single and clustered multipole expansion points in the far-field. By choosing the near- and far-field expansion of the potential carefully the PE-QM/MM calculation matches the level of accuracy of a the QM calculation. In the short range, the electrostatic interaction between the QM and MM subsystems is damped with a real-space and pair-wise isotropic damping functions - resulting in a screened interaction and preventing over-polarization. In molecular dynamics simulations the two subsystems are separated with the elastic scattering assisted flexible inner region [Kirchhoff et. al. JCTC, 2021, 17, 9, 5863] - ensuring a smooth transition in the radial distribution at the boundary between the two subsystems.
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All authors Julian Bessner, Anoop Ajaya Kumar Nair, Magnus Andreas Hilduberg Christiansen, Timo Jacob, Hannes Jónsson, Elvar Örn Jónsson

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

Magnetic structure in the two-dimensional van der Waals ferromagnet Fe$_3$GaTe$_2$

Po-Chun Chang, Sabreen Hammouda, Yung-Hsiang Tung et al. (+5 more)

High-quality single crystals of the two-dimensional van der Waals ferromagnet Fe$_3$GaTe$_2$ (FGaT) were successfully grown using the chemical vapour transport method, which effectively reduced surface impurities compared with conventional self-flux growth. Structural and magnetic characterizations were performed using single-crystal X-ray and neutron diffraction. The results confirm that FGaT crystallizes in the hexagonal $P6_3/mmc$ structure, with Fe occupying two inequivalent sites (Fe$^{i}$ and Fe$^{ii}$), where the magnetic moment of Fe$^{i}$ [1.9(2) $\mu_B$] is larger than that of Fe$^{ii}$ [1.4(6) $\mu_B$]. The magnetic easy axis is oriented along the $c$ axis and the Curie temperature ($T_C$) is approximately 355-360 K. Compared with Fe$_3$GeTe$_2$ (FGT), FGaT exhibits a slightly expanded $a$ axis and a contracted $c$ axis, resulting in a reduction in the Fe$^{i}$-Fe$^{ii}$ interatomic distance along the $c$ axis. This pronounced contraction could strengthen the Fe$-$Fe exchange interaction, which is believed to be the key factor responsible for the significantly higher $T_C$ in FGaT relative to FGT.
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All authors Po-Chun Chang, Sabreen Hammouda, Yung-Hsiang Tung, Yishui Zhou, Iurii Kibalin, Bachir Ouladdiaf, Chao-Hung Du, Yixi Su

Materials Science · Cross-listed from cs.AR

Emerging 2D Materials for Beyond von Neumann Computing: A Perspective

Yaser Banad

The end of conventional Dennard scaling and the widening gap between memory bandwidth and arithmetic throughput have made the von Neumann partition a structural bottleneck rather than a transient one. Two-dimensional (2D) materials, with atomically thin geometries, electrically tunable carrier densities, and large optical responses, offer a unified platform on which to build devices that compute where they store, process events rather than clock cycles, and shift workload into the optical domain. This perspective surveys progress along three converging thrusts, graphene and graphene nanoribbon transistors as scalable channel materials, oxide and 2D-integrated memristors for in-memory analog compute, and silicon-compatible 2D photonic and thermal-emitter structures for optical computing primitives. Our central argument is that the 2D-materials community has spent a decade producing record devices, and the next decade will be decided by who first integrates three of them on a single semiconductor wafer.
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Materials Science

Giant Rashba Splitting and Enhanced Nonlinear Berry-Phase Responses in Sliding-Tunable vdW MXene Heterostructures

Ali Sufyan, J. Andreas Larsson, Andreas Kreisel et al. (+1 more)

Chalcogen-terminated van der Waals MXenes (M2CX2; M = Nb, Ta; X = S, Se) provide a robust platform for exploring strong spin-orbit coupling and proximity engineering. To probe their tunability and guide optimization of emergent properties, we systematically examine sister compounds and propose M2CS2/CrBr3 heterostructures that break time-reversal symmetry via proximity exchange coupling, enabling combined intrinsic magnetic and mechanical control. First-principles calculations reveal Rashba splitting up to 2.53 eV A and valley-contrasting spin polarization in monolayers. These features drive strong second-order nonlinear responses, with pristine bilayer Ta2CS2 reaching a shift current of |sigma|_max approx 5 A mA/V^2 and Nb2CS2/CrBr3 attaining |D|_max approx 18.44 A. In M2CS2/CrBr3 heterostructures, the ferromagnetic substrate induces a magnetization-reversible proximity exchange field with valley-selective conduction-band renormalization (Delta_val approx 50 meV). Crucially, interfacial geometry, controlled by stacking inversion and lateral sliding, acts as a mechanical knob that continuously tunes the exchange-SOC interplay and bandgap, driving an emergent quantum anomalous Hall phase in the bilayer.
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All authors Ali Sufyan, J. Andreas Larsson, Andreas Kreisel, Erik van Loon

Materials Science

Molecular Nitrogen Formation in Nitrogen-Implanted (100) $\beta-Ga_2O_3$ Revealed by Temperature-Dependent $N$ $K$-edge XANES

I.N. Demchenko, Y. Syryanyy, A. Shokri et al. (+13 more)

The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce hole conductivity. Here we investigate the microscopic configuration of implanted nitrogen in (100) $\beta-Ga_2O_3$ using temperature-dependent $N$ $K$-edge x-ray absorption spectroscopy. The spectra reveal a pronounced $\pi^*$ resonance characteristic of molecular nitrogen, which becomes increasingly dominant upon thermal annealing. First-principles calculations and multiple-scattering simulations reveal a pronounced tendency for nitrogen atoms to form $N-N$ bonded configurations in the $Ga_2O_3$ matrix, particularly in defect-rich environments created by ion implantation, reproducing the characteristic spectral features observed in the $N$ $K$-edge XANES spectra. Structural analysis further indicates that implantation induces a defect-rich near-surface layer with local $\beta$-to-$\gamma$-like structural motifs, highlighting the strongly nonequilibrium structural environment in which nitrogen incorporation occurs. Reported results show that implanted nitrogen preferentially forms molecular $N_2$-like configurations rather than substitutional acceptors. Our results provide a microscopic explanation for the long-standing failure of nitrogen acceptor doping in $\beta-Ga_2O_3$ and reveal dopant molecularization as a previously overlooked pathway for impurity incorporation under strongly nonequilibrium implantation conditions.
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All authors I.N. Demchenko, Y. Syryanyy, A. Shokri, Y. Melikhov, M. Chernyshova, M. Turek, A. Droździel, F. Munnik, R. Jakieła, R. Minikayev, J.Z. Domagala, A. Derkachova, M. Zając, J. Krajczewski, E. Grzanka, Z.Galazka

Materials Science

Stacking-dependent thermoelectric transport in layered Sc_2Si_2Te_6 from first principles

Zhongjuan Han, Wu Xiong, Zhonghao Xia et al. (+2 more)

Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculations combined with electron and phonon transport theories, we systematically investigate the thermodynamic stability, electronic structure, lattice dynamics, and thermoelectric performance of Sc_2Si_2Te_6 with three high-symmetry stacking sequences, namely, AA, AB, and ABC. We find that the AA- and AB-stacked structures are nearly degenerate in energy with the experimentally reported ABC phase, and that the maximum sliding barrier among these stacking sequences is only about 10~meV/atom, thereby accounting for the stacking faults observed experimentally. These three stacking sequences exhibit distinct electronic structures, with the conduction-band minimum being highly sensitive to the stacking sequence. As a consequence, the conduction-band degeneracies are 12, 2, and 8 for the ABC, AA, and AB stackings, respectively, leading to markedly different electronic transport properties near the band edge. The lattice thermal conductivity is governed primarily by three-phonon scattering, whereas four-phonon scattering provides an additional reduction, particularly in the ABC stacking. Among the three structures, the AB stacking exhibits the lowest lattice thermal conductivity owing to its stronger three-phonon scattering and lower phonon group velocity. As a result, the maximum thermoelectric figure of merit, ZT, is achieved in the ABC structure, followed closely by the AB structure, whereas the AA structure shows a substantially reduced value. These results demonstrate that the stacking sequence exerts a non-negligible influence on the thermoelectric performance of Sc_2Si_2Te_6 and suggest that suppressing the formation of the AA stacking is important for achieving high thermoelectric performance.
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All authors Zhongjuan Han, Wu Xiong, Zhonghao Xia, WeiTong Huang, Jiangang He

Materials Science

Characterizing Dislocation Substructures in Creep-Deformed Olivine Using Electron Channeling Contrast Imaging

M. Haroon Qaiser, Jessica White, David Wallis et al. (+1 more)

Olivine is the dominant mineral in Earth's upper mantle and therefore controls mantle rheology and the mechanics of plate tectonics. The constitutive laws for dislocation-mediated deformation of olivine depend on the nature, density, and arrangements of dislocations within crystals. Hence, imaging and characterizing these defects is important, albeit challenging. Traditional imaging approaches involve (1) transmission electron microscopy (TEM), which samples small areas and requires extensive preparation and (2) oxidation decoration methods that have low spatial resolution and cannot distinguish dislocations of opposite Burgers vectors. Here, we apply electron channeling contrast imaging (ECCI) to unlock insight into the deformation structures within olivine, and combined with electron backscatter diffraction (EBSD) and weighted Burgers vector (WBV) mapping as an informative route to characterize dislocation substructures in bulk materials. Specifically, we have used an ECCI workflow based on selected-area electron channeling patterns (SA-ECPs) and we apply this workflow to a single crystal of San Carlos olivine that was deformed by creep at high temperature. ECCI micrographs reveal subgrain boundaries, surface threading dislocations, and dislocation loops across representative areas. The observations demonstrate that this workflow can reliably reveal the complexity of subgrain boundaries in olivine, which can host multiple dislocation types and exhibit non-planar geometries. Despite the limited number of slip systems in olivine, subgrain boundaries can form complex, mixed assemblies. Overall, such observations can provide a variety of constraints on dislocation types, morphologies, and distributions, which are required to parameterize and calibrate models of transient and steady-state dislocation creep in olivine and other materials.
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All authors M. Haroon Qaiser, Jessica White, David Wallis, T. Ben Britton

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

Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis

Nima Karimitari, Jacob Clary, Derek Vigil-Fowler et al. (+3 more)

Once trained, machine-learned interatomic potentials (MLIPs) provide a fast and accurate way to study catalytic reaction pathways, but their performance strongly depends on the training set. Here, we compare nine MLIPs trained with different data sets and strategies, including from-scratch (FS) training and fine-tuning (FT) of large foundation models. The models are evaluated on reaction energies, $E_{r}$, and reaction energy barriers, $E_{a}$, for 141 reactions, including CO$_2$ reduction to C$_2$ and C$_3$ products, propane dehydrogenation, hydrogen intercalation on Pd, and out-of-distribution oxygen evolution reaction (OER) on metal oxides. FS models trained with 5%–10% perturbed high-energy configurations from molecular dynamics or contour exploration reduce the error by more than twofold compared with models trained only on relaxation trajectories. In contrast, FT MLIPs are less sensitive to sampling and transfer well to out-of-distribution reactions. An MLIP fine-tuned on metallic catalysts achieves a 0.30 eV MAE for OER on iridium oxide polymorphs, outperforming out-of-the-box MACE-MH-1 by 0.08 eV and the best FS model by 0.14 eV. A model fine-tuned to O and OH adsorption on metal oxides gives a 0.19 eV reaction-barrier MAE for out-of-distribution CO$_2$RR on Cu, comparable to an FS model trained on in-distribution C–C bond-breaking reactions. Finally, a large MLIP fine-tuned on 49,860 configurations gives the best overall performance across metallic and metal-oxide catalysts and was used to screen a large left-out set of bimetallic alloys, achieving a 0.15 eV MAE for $E_{r}$, even for adsorbates on unseen Miller-index surfaces such as (532). This work identifies the training configurations needed for accurate FS and FT MLIPs for catalytic reaction modeling.
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All authors Nima Karimitari, Jacob Clary, Derek Vigil-Fowler, Ravishankar Sundararaman, Gábor Csányi, Christopher Sutton

Materials Science

First-Principles Study of the Temperature Dependence of Structural, Electronic, and Hyperfine Properties of the Cu(100) Surface

Germán N. Darriba, R. Faccio and Mario Rentería

In this work, we investigate the temperature-dependent behavior of the pure (undoped) Cu(100) surface using first-principles calculations within the Density Functional Theory framework. One of the main objectives is to determine, as a first step, whether the unexpected linear dependence of the electric-field gradient (EFG) tensor observed in TDPAC experiments on $^{111}$Cd probes deposited on Cu(100) surfaces could arise from the surface generation itself or from surface reconstruction. To this end, we perform a comprehensive $\it{ab}$ $\it{initio}$ study of the Cu(100) surface reconstruction and its associated structural, electronic, and hyperfine properties as a function of temperature, not only at the outermost atomic layer (i.e., the topmost Cu atom) but also as a function of atomic depth relative to the surface. To study the temperature dependence of the EFG, we use experimentally determined temperature-dependent lattice parameters for bulk copper in our calculations. The anisotropic relaxation that arises when bulk symmetry is broken helps unravel the potential sources of EFG temperature dependence at the surface. Studying the electron density of conduction electrons $\rho$($\bf{r}$) at the atomic scale near the Cu nucleus and the atom-resolved partial density of states at the topmost Cu atom allows us to correlate the surface effect on the EFG with respect to the bulk value. Finally, we discuss the linear temperature dependence found for the EFG on the undoped Cu(100) surface in relation to the temperature dependence of the "lattice" contribution to the EFG in the framework of the universal correlation found by Raghavan $\it{et}$ $\it{al.}$ [PRL 34, 1280 (1975)] for noncubic metals, showing that the linear decrease of the EFG as T increases in the $^{111}$Cd-doped Cu(100) surface is probably mostly caused by the generation of the pure Cu(100) surface and its reconstruction.
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Materials Science

Universal 3:1 Scaling of Quantum-Confined Stark Spectra Revealed by a Three-Dimensional Profile

Sha Han, Kebei Chen, Runnan Zhang et al. (+3 more)

We report that the quantum-confined Stark effect spectrum exhibits a nearly rigid redshift while preserving its characteristic peak spacing patterns when increasing the electric field strength F. Using InGaN as a model system, we uncover two electric-field-independent scaling laws for the spectral peaks in both the sub-bandgap and above-bandgap regions and the coefficient ratio is near 3:1. With a novel three-dimensional (3D) visualization, we reveal that the sub-bandgap peak spacings scale as $\frac{12\pi\hbar^2}{L^2\sqrt{m_em_h}}$ while the above-bandgap peak spacings scale as $\frac{4\pi\hbar^2}{L^2\sqrt{m_em_h}}$, explaining the origin of the 3:1 ratio. This scaling behavior, validated in both InGaN and GaAs systems and at electroluminescence working conditions, shows that increasing F only expands the energy range and increases the number of peaks without altering the spacing. Beyond these laws, the 3D profile offers new insights into the Tauc background, Franz-Keldysh oscillations and coherence length, providing a powerful tool for the design and diagnostics of electro-optic devices.
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All authors Sha Han, Kebei Chen, Runnan Zhang, Juemin Yi, Wentao Song, Ke Xu

Saturday 9 May

Materials Science

Band alignment of grafted diamond/GaN p-n heterojunctions interfaced with ALD Al2O3 and SiNx/Al2O3

Tsung-Han Tsai, Chenyu Wang, Jiarui Gong et al. (+14 more)

Diamond and gallium nitride are complementary semiconductors for forming p-n junctions because of their respective doping limitations. Understanding the band alignment of grafted diamond/GaN heterojunctions is therefore essential for optimizing diode performance. In this study, the band alignment of diamond/Al2O3/GaN and diamond/Al2O3/SiNx/GaN heterostructures was determined by X-ray photoelectron spectroscopy. Both structures exhibit type-II band alignment, but with different band offsets. The band offsets of the diamond/Al2O3/SiNx/GaN heterojunction are larger by 0.42 eV than those of diamond/Al2O3/GaN. This difference is attributed to a modification of the interfacial electrostatic potential, which may arise from a reduced density of positive fixed charges in the interfacial dielectric near the diamond/Al2O3 interface after insertion of the SiNx layer. These results demonstrate that interfacial-layer engineering provides an effective strategy for tailoring the band alignment of grafted diamond/GaN heterojunctions, offering guidance for the design of p-n diodes with tunable rectifying characteristics.
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All authors Tsung-Han Tsai, Chenyu Wang, Jiarui Gong, Xuanyu Zhou, Luke Suter, Aaron Hardy, Carolina Adamo, Yang Liu, Dong Liu, Connor S Bailey, Michael Eller, Stephanie Liu, Matthias Muehle, Jung-Hun Seo, Katherine Fountaine, Vincent Gambin, Zhenqiang Ma

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

Beyond the Black Box: An Interpretable Machine Learning Framework for Predicting Electronic Structure Microdescriptors and Structure-Performance Relationships in Fe-based Catalytic Systems

Oyinkansola Romiluyi

The current catalyst discovery and development pipeline for energy-intensive applications like methane conversion remains bottlenecked by expensive trial-and-error experimentation, irreproducible chemical intuition, and a lack of frameworks linking complex catalytic design spaces to performance. This work presents an interpretable machine learning framework that integrates SHAP-based feature importance analysis (Explainable AI) with tree-based ensembles (Random Forest and Bayesian-optimized CatBoost) to characterize Fe-zeolite and oxide-supported catalysts for the partial oxidation of methane (POM). Despite limited data, the framework decodes complex structure-performance relationships by identifying and ranking thermodynamic, structural, and geometric microdescriptors that influence the electronic band gap and govern macroscale performance metrics such as selectivity, activity, and stability. This work explicitly demonstrates that thermodynamic lattice stability and geometric factors are the primary drivers of electronic band gap (a critical proxy for redox reactivity) rather than bulk stoichiometry. Non-linear models achieve an R2 of 0.61 - 0.77, significantly outperforming traditional linear baselines (R2 = 0.32). This workflow provides both a light-weight generalizable methodology and a prioritized list of physical features for accelerated catalyst screening - and these features can subsequently be integrated into microkinetic and reaction engineering models to create digital twins of complex reactor systems and to enable predictive optimization in autonomous R&D laboratories.
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Materials Science

Angle-Resolved Cryogenic Brillouin-Mandelstam Spectroscopy of Surface and Bulk Acoustic Phonons in Diamond

Jordan Teeter, Dylan Wright, Nidhish Thiruthukkal Puthenveettil et al. (+2 more)

We used angle-resolved Brillouin-Mandelstam light-scattering spectroscopy to monitor surface and bulk acoustic phonons in diamond along the <100> and <110> crystallographic directions across a temperature range from 10 K to 300 K. The frequencies and phase velocities were measured for three types of surface acoustic phonons: Rayleigh waves, shear horizontal waves, and high-frequency pseudo-longitudinal waves. All surface acoustic phonons exhibit weak temperature dependence, with the largest observed change of 1.6% across the examined temperature range. The frequencies of all three types of surface acoustic phonons agree with the theoretical values within the experimental uncertainty. Cryogenic surface-acoustic-phonon data are important for diamond-based quantum sensors, surface acoustic wave devices, and other electronic technologies. Knowledge of surface acoustic phonons can also be used for developing accurate models for thermal transport between interfaces.
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All authors Jordan Teeter, Dylan Wright, Nidhish Thiruthukkal Puthenveettil, Fariborz Kargar, Alexander A. Balandin

Materials Science · Cross-listed from quant-ph

Impact of the non-canonical approach to the exact solution of the ideal one-dimensional electron gas confined with an anisotropic quantum wire of oscillator-shaped profile

E.I. Jafarov, S.M. Nagiyev and J. Van der Jeugt

We study an exactly solvable model that can be interpreted as an ideal one-dimensional electron gas confined with an anisotropic quantum wire potential of oscillator-shaped profile. The homogeneous nature of the quantum wire is broken by the introduction of the effective electron mass, which changes with radial distance. We solve the problem described both within the canonical and the non-canonical approach. Analytical expressions of the wavefunctions of the stationary states for both cases in terms of the Laguerre polynomials are obtained, as well as the discrete energy spectrum related to these wavefunctions. Additionally, an exact solution to the angular position part of the position-dependent mass Schrödinger equation within the non-canonical approach leads to the angular-part wavefunctions of the even and odd states expressed through the Gegenbauer polynomials. Possible limit relations and special cases are studied too.
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Materials Science

CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models

Chengqian Zhang, Yucheng Jin, Duo Zhang et al. (+2 more)

Crystal generative models mainly learn what stable crystals look like, with little explicit supervision for what makes them stable. We reveal a substantial representation gap between state-of-the-art crystal generative models and pretrained universal machine learning interatomic potentials (MLIPs) via energy probing, and show this gap can be closed by a simple training-time alignment. We propose Crystal REPresentation Alignment (CrystalREPA), a plug-and-play framework that aligns the atom-wise hidden states of generative encoders with frozen MLIP representations through an element-aware contrastive objective, transferring stability-aware atomistic priors with marginal training overhead and no additional inference cost. Across three generative frameworks, ten MLIP teachers, and two benchmark datasets, CrystalREPA consistently improves the thermodynamic stability, structural validity, and structural fidelity of generated crystals. Equally important, we find that an MLIP's transfer effectiveness is poorly predicted by its accuracy on standard leaderboards (e.g., Matbench Discovery) but strongly predicted by the distinguishability of its atom-wise representation space, yielding a practical, accuracy-independent criterion for selecting MLIP teachers for generative transfer.
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All authors Chengqian Zhang, Yucheng Jin, Duo Zhang, Tiejun Li, Han Wang

Materials Science

Bond strengths in solids computed from a Wannier-type construction of local vibrational modes

Mateusz Mojsak, Elfi Kraka and Adam A. L. Michalchuk

We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as locally coherent superpositions of wavevector-resolved local modes, yielding a smooth and gauge-consistent real-space representation without the need for additional phase-fixing procedures. The resulting Wannier-type local modes provide well-defined force constants and frequencies that enable robust, chemically interpretable measures of bond and interaction strengths in periodic systems. Moreover, our framework demonstrates that phonon dispersion behavior makes important contributions to the bond and interaction strengths calculated via local vibrational mode theory. We demonstrate the method for representative ionic and covalent systems, including MgO, tetrahedrally-coordinated C, Si, SiC, and two polymorphs of CaCO3. Our framework establishes a direct analog of molecular local modes for fully periodic systems and opens new avenues for quantitative bonding analysis in crystalline materials.
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Materials Science

Thermodynamic Approach for Deciphering Magneto-Structural Phase Transitions: Proof of Concept in Heusler Alloys

Eleonora Rusconi, Lorenzo Gallo, Victor A. L'vov et al. (+7 more)

Ferromagnetic solids acquire nontrivial magnetic and caloric properties when the temperature of the structural phase transition approaches the Curie point. Deciphering magneto-structural transitions, i.e. determining their characteristic temperatures and elucidating the related properties, remains challenging. In the present paper, three types of transformational behaviour of Ni50Mn25-xCuxGa25 (x = 6.25, 6.5, 6.75, 7) and Ni50.5Mn18.5Cu6.5Ga24.5 alloys have been identified, arising from small variations in chemical composition: (i) structural martensitic transformation (MT) in the ferromagnetic phase; (ii) magneto-structural phase transition from paramagnetic austenite to ferromagnetic martensite; (iii) MT in paramagnetic phase. The temperature-dependent values of magnetization, M(T), and of magnetic susceptibility, $\chi(T)$, were measured for each alloy. A novel thermodynamic analysis was used to determine the Curie points and MT temperatures. The novelty lies in considering the interplay between structural and magnetic characteristics of the alloys through the impact of the structural transition on the spin-exchange parameter. The theoretical analysis of experimental data revealed that this impact results in a large difference ($\geq$ 50 K) between the Curie temperatures computed for the austenitic and martensitic states of each alloy. The characteristic temperatures, corresponding to the extrema of the dM(T)/dT and $\chi(T)$ functions, were calculated. The correlation of these temperatures with the Curie temperatures and the MT temperatures is not straightforward and depends strongly on the type of transformational behaviour (i) - (iii). The proposed approach provides a robust framework for extracting unmeasurable characteristic temperatures from standard magnetization data, applicable to ferromagnetic Heusler systems and other multiferroic ferromagnetic materials.
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All authors Eleonora Rusconi, Lorenzo Gallo, Victor A. L'vov, Anna Kosogor, Simone Fabbrici, Giovanna Trevisi, Francesco Cugini, Massimo Solzi, Thomas Schrefl, Franca Albertini

Materials Science

Multi-Fidelity Computational Screening of High-Entropy MBenes for CO$_2$ Electroreduction

Sree Harsha Bharadwaj H and Raghavan Ranganathan

High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr, Mo, Nb, Ta, Zr, Hf} pool for CO$_2$ adsorption and electroreduction. Using the Monte Carlo Special Quasirandom Structure (MCSQS) algorithm, we generated disordered M$_1B_1$-type supercells and assessed structural stability via DFT (PBE+D3) in VASP. Of the 56 candidates, 55 passed relaxation, with 45 exhibiting negative formation energies, confirming thermodynamic stability. To efficiently screen CO$_2$ adsorption across disordered surfaces, we developed a machine-learning interatomic potential (MLIP) using the MACE architecture. Fine-tuned on our DFT dataset, the model achieved energy RMSEs of 3.49 and 3.0 meV/atom for adsorbed and pristine sets, respectively. Active sites were identified via PDOS analysis, matching metal d-orbital signatures with CO$_2$ molecular orbitals. The rate-determining step of the CO$_2$-to-CO pathway was evaluated using the computational hydrogen electrode (CHE) model. Short-time structural integrity was assessed via AIMD at 500 K over 2.5 ps; phonon-based stability remains a priority for future work. Our results establish an integrated DFT-MLIP-AIMD framework for the rational design of high-entropy 2D materials tailored for CO$_2$ conversion.
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Materials Science · Cross-listed from physics.chem-ph

Detection Defines Dephasing in Two-Dimensional Electronic Spectroscopy of Materials: Coherent Field Emission versus Incoherent Population Observables

Simón Paiva-Ortega, Hao Li, Eric R. Bittner et al. (+1 more)

The homogeneous spectral linewidth associated with light-matter interactions is a fundamental descriptor of the optical properties of materials, governed by the quantum dynamics of the condensed-matter system. We discuss here that the homogeneous linewidth measured by means of two-dimensional electronic spectroscopy depends not only on the intrinsic microscopic dynamics of the material, but also on the observable through which those dynamics are projected onto the measurement. In this Perspective, we develop a unified framework showing that identical microscopic dynamics can yield different experimentally inferred dephasing times because different detection operators project different sectors of the nonequilibrium dynamics. For coherent emitted-field measurements, the observed linewidth largely retains its conventional connection to the optical coherence time $T_2$. By contrast, in population-detected modalities such as photoluminescence, photocurrent, and other action-detected two-dimensional spectroscopies, the apparent linewidth can additionally encode excited-state population redistribution dynamics, leading naturally to an effective coherence time $T_{2,\mathrm{eff}}$. Using a coupled-mode model propagated under a common Liouvillian, we show that identical microscopic dynamics yield distinct apparent dephasing times when projected onto coherent-emission and population-derived observables. The detection observable is therefore not merely part of the experimental implementation, but determines what dynamical information remains experimentally observable and how homogeneous linewidths should be interpreted as materials descriptors.
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All authors Simón Paiva-Ortega, Hao Li, Eric R. Bittner, Carlos Silva-Acuña

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

Emergent Quantum-Geometric Equivalence of Injection and Shift Currents

Mohammad Yahyavi, Tay-Rong Chang, Md Shafayat Hossain et al. (+3 more)

Injection and shift currents are generally regarded as distinct nonlinear optical responses with separate microscopic origins. Here, we uncover a general hidden connection between them through interband Berry-curvature and quantum-metric dipoles. In systems with approximately linear electronic dispersion near the Fermi level and at low photon energies, this relation sharpens into an emergent equivalence, with injection and shift currents governed by the same interband quantum-geometric dipole. This regime is naturally realized in Dirac and Weyl semimetals, as well as in strained graphene, where measurements of injection and shift currents probe a unified geometric property of the electronic wavefunctions rather than distinct dynamical processes. Our results establish a new framework for interpreting nonlinear optical experiments and suggest that quantum geometry may provide a broader organizing principle linking seemingly distinct nonlinear optical responses in solids.
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All authors Mohammad Yahyavi, Tay-Rong Chang, Md Shafayat Hossain, Arun Bansil, Naoto Nagaosa, Guoqing Chang

Materials Science

The superite phase and phase transition inducing multiscale solidification microstructures and segregations in steels

Xiaoping Ma, Dianzhong Li, Zhuo Zhao et al. (+7 more)

Based on classical concept, solidification of alloys is a direct transition from liquid phase to solid phase, by which dendrites and dendritic segregation are produced. Through in-situ and real time morphology observation and XRD test during solidification of three steels, a new superite phase featured as statistically oriented tiny structures was identified, and a general liquid-superite-solid phase transformation process is revealed. In the early solidification stage, the liquid alloys transit to dendrites composed of superite phase. Initiated from the boundaries of dendritic arms or dendrite grains, the superite phase transits to austenite grains within an initial dendritic arm, and expels solute elements to the residual superite phase. Mixed multi-phase microstructures are subsequently produced from the residual enriched superite phase. Here, although three steels exhibit different phase proportion and phase constitution in the superite-solid transition, they all follow above general transition mode. Multiscale microstructures and segregations are produced in the transition from superite to solid. These new findings change the basic understanding about the solidification of alloys, rediscover the formation mechanism on segregations and multiscale solidification microstructures, including dendrite pattern, solid dendritic arm, dendritic segregation, the mixed multi-phase microstructures, eutectic, inclusions and precipitate. These new findings are also crucial to the control of solidification microstructures and segregation in metals.
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All authors Xiaoping Ma, Dianzhong Li, Zhuo Zhao, Saichao Cao, Donghao Pei, Pei Wang, Yuxi Tao, Paixian Fu, Hongwei Liu, Xiuhong Kang

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

Path Dependence in Alchemical Calculations of Water Chemical Potential in Aqueous Electrolytes

Arlind Kacirani, Betül Uralcan and Amir Haji-Akbari

Accurate calculation of free energies and their derivatives is central to assessing the thermodynamic stability of molecular and particulate systems across length scales. Yet such quantities can be difficult to compute reliably in strongly interacting systems, such as solutions of ionic species in polar solvents. One important example is the chemical potential of water in aqueous electrolytes, which can be estimated through staged particle insertion by gradually coupling an inserted molecule to its environment. Although the resulting insertion free energy should be independent of the alchemical pathway, the order and manner in which van der Waals and electrostatic interactions are activated can strongly affect convergence and, in some cases, yield inconsistent estimates. Here, we examine this issue by calculating water's chemical potential in aqueous KCl solutions using eight alchemical insertion pathways that differ in the extent and order of van der Waals and Coulombic coupling. We find that concurrently activating these interactions, particularly in fully coupled and partially end-coupled protocols, can produce chemically implausible insertion free energies. These anomalies arise from intermediate states in which the inserted water molecule develops strong electrostatic interactions with a chloride ion before sufficient short-range repulsion has been established. In contrast, pathways that activate short-range van der Waals interactions before electrostatics yield more consistent and chemically plausible estimates. These findings demonstrate that practical alchemical calculations in polar and ionic environments can be highly sensitive to pathway design, underscoring the importance of decoupling short-range and electrostatic interactions in staged insertion alchemical protocols.
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Friday 8 May

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

Antiferro-Chiral Phonons in $\mathcal{P}\mathcal{T}$-Symmetric Antiferromagnets

Sanjib Kumar Das, Randy Yeh and Yafei Ren

Chiral phonons provide a route to couple lattice motion to magnetic order, but conventional chiral phonons carry a net angular momentum and thus couple naturally to net magnetization rather than to compensated Néel order. Here we show that $\mathcal{P}\mathcal{T}$-symmetric antiferromagnets can host antiferro-chiral phonons (AFCPs): phonon modes with vanishing total angular momentum but finite sublattice-staggered angular momentum. Symmetry enforces this distinction because $\mathcal{P}\mathcal{T}$ forbids a net phonon angular momentum while allowing counter-rotating local motion on inversion-related sublattices. AFCPs arise from a Néel-vector-locked coupling between Raman and infrared-active phonons. The coupling is odd under both $\mathcal{P}$ and $\mathcal{T}$ while preserving their product. Through this hybridization, the normal modes acquire both Raman and infrared character and carry a sublattice-staggered phonon angular momentum that acts as a conjugate field to the Néel vector. This coupling is microscopically generated by the molecular Berry curvature, which is demonstrated in a prototype lattice model. Reversing the Néel vector reverses the staggered phonon chirality. These results indicate AFCPs as probes of antiferromagnetic order and suggest coherent phonon excitation as a route to its dynamical control.
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Materials Science

Multiscale modeling of materials and neural operators

Kaushik Bhattacharya

Multiscale modeling is essential for understanding the complex behavior of materials. However, accurately transferring all relevant information from one scale to another has remained an outstanding challenge. Neural operators, discretization-independent generalizations of neural networks, is proving to be a powerful tool in addressing this challenge. This article provides an introduction to neural operators, and illustrates their use in multiscale modeling of materials through three selected examples.
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Materials Science · Cross-listed from physics.chem-ph

Machine learning the non-radiative decay modes in photochemical processes

Debarshi Banerjee, Gonzalo Díaz Mirón, Alex Rodriguez et al. (+1 more)

Non-radiative decay in photoexcited molecular systems is driven by nuclear motion toward conical intersections (CIs), where electronic states become degenerate and nonadiabatic transitions occur. Identifying the nuclear degrees of freedom responsible for CI access from nonadiabatic molecular dynamics (NAD) simulations remains challenging because the underlying motions are high-dimensional and collective. Here, we introduce an unsupervised, information-theoretic framework based on Differentiable Information Imbalance (DII) to identify the nuclear coordinates governing CI access directly from trajectory surface hopping (TSH) simulations. By quantifying correlations between structural descriptors and electronic observables, including energy gaps and oscillator strengths, the method ranks nuclear degrees of freedom by predictive relevance. A multi-step protocol then extracts low-dimensional, physically interpretable modes associated with non-radiative decay. We apply the framework to the methaniminium cation, furan, L-glutamine, L-pyroglutamine-ammonium, and a photoactive molecular motor. Across all systems, the method recovers known mechanistic coordinates while revealing the relative importance of competing modes when multiple structural distortions contribute to CI access. The analysis also reveals a systematic distinction between observables: energy gaps are typically governed by a small number of localized coordinates, whereas oscillator strengths depend on more collective and distributed structural rearrangements. Overall, the DII-based framework combines predictive power with direct interpretability, providing a general and scalable route for extracting mechanistic insight from high-dimensional NAD data and constructing reduced-dimensional models of excited-state dynamics.
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All authors Debarshi Banerjee, Gonzalo Díaz Mirón, Alex Rodriguez, Ali Hassanali

Materials Science

Photovoltaic Possibility of Cu2SiSe3 and Cu2SnS3 Ternary Chalcogenides- Single Junction to Tandem Architecture

Saptarshi Mandal, Surbhi Ramawat, Sumit Kukreti et al. (+1 more)

Cu based ternary chalcogenides are gathering attention for sustainable energy applications due to their reduced complexity compared to quaternary alternatives. We used drift diffusion modeling to evaluate the feasibility of photovoltaics employing ternary chalcogenide absorbers based on Cu2SiSe3 and Cu2SnS3. The device metrics are evaluated by analyzing absorber layer thickness intrinsic carrier concentration defect density and energy band alignment at interfacial junctions. The optimized single junction Cu2SiSe3 based device configuration achieves a power conversion efficiency of 18.13 percent exhibiting a short circuit current density of 38 mA cm^-2 and an open circuit voltage of 0.64 V. The Cu2SnS3 based device achieves an efficiency of 15.59 percent with a short circuit current density of 48.8 mA cm^-2 and an open circuit voltage of 0.42 V. We examined the impact of the buffer layer on device parameters uncovering further avenues for performance improvement. Additionally we simulated a two terminal tandem solar cell using Cu2SiSe3 Eg 1.44 eV in the upper cell to capture photons from the visible spectrum and Cu2SnS3 Eg 0.91 eV in the lower cell to absorb from the infrared spectrum. The simulated tandem architecture, featuring a VOC of 1.24 V a JSC of 24.6 mA cm^-2 a fill factor (FF) of 79.2 percent and an efficiency of 24.1 percent markedly surpassed conventional single junction devices demonstrating the viability of Cu2SiSe3-Cu2SnS3 absorber-based tandem solar cells for next generation high-efficiency solar technologies.
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All authors Saptarshi Mandal, Surbhi Ramawat, Sumit Kukreti, Ambesh Dixit

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

Indirect Detection of Lactate Through Voltammetry Using Glassy Carbon Microelectrodes

Amish Rohtagia, Elisa Barts, Neharika Ravichandran et al. (+5 more)

Glassy carbon (GC) microelectrodes are increasingly being used for voltametric detection of electroactive neurotransmitters such as dopamine and serotonin. However, non-electroactive molecules including lactate, glutamate, and gamma-aminobutyric acid (GABA) cannot be directly detected using conventional voltammetry without surface functionalization. In this study, lactate oxidase was immobilized within a chitosan matrix on lithographically patterned GC microelectrodes to enable indirect detection of lactate via enzymatic generation of hydrogen peroxide, an electroactive byproduct. The resulting hydrogen peroxide was detected using fast-scan cyclic voltammetry (FSCV), enabling indirect in vitro detection of lactate at concentrations as low as 10 nM. The functionalized GC microelectrodes were integrated into a four channel array on a 1.6 cm flexible neural probe with potential for in vivo applications. Surface morphology and bonding interactions were characterized using scanning electron microscopy (SEM) and Fourier transform infrared (FTIR) spectroscopy. FTIR analysis confirmed successful chitosan deposition through characteristic O-H, N-H, amide, and C-O stretching bands. Hydrogen peroxide detection was concentration-dependent, while lactate detection exhibited early saturation consistent with enzyme-limited kinetics. These results demonstrate a mechanically robust GC microelectrode platform for nanomolar-level indirect lactate sensing and provide insight into the reaction-diffusion coupling governing enzyme-based electrochemical detection.
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All authors Amish Rohtagia, Elisa Barts, Neharika Ravichandran, Sandra Lara Galindoa, Surabhi Nimbalkara, Mantra Mittal, Samantha Omer, Sam Kassegnea