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Physics Condensed Matter Materials Science

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Sunday 5 July

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

ML and AI for density functional theory: different priorities for Kohn-Sham and orbital-free DFT, for electronic and nuclear DFT

Xin-Hui Wu and Sergei Manzhos

We overview similarities and, importantly, differences in computational bottlenecks and accuracy requirements that can be addressed with machine learning (ML) and artificial intelligence (AI) techniques in electronic and nuclear DFT. From these follow different promising methodological and algorithmic choices depending on whether one machine learns the exchange correlation (XC) functional, the kinetic energy functional (KEF), the density or the basis functions. In particular, while the popular deep neural networks remain a potent choice in the context of KS DFT, we highlight their disadvantages when building KEFs and highlight conceptual advantages - yet to be fully realized - of symbolic regression for both electronic and nuclear DFT. We point out promising approaches that can be carried from the more extensively investigated ML-enhanced electronic DFT to nuclear DFT.
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Saturday 4 July

Materials Science · Cross-listed from nucl-th

Circle of Alpha-Particle Cluster Shapes in Neon-20

N.S. Manton

Quantum states of Neon-20 are generally agreed to lie in rotational-vibrational bands of a cluster of five alpha particles. However, more than one cluster shape has been proposed as dominant at low energy. As relative motion within a cluster is soft in certain directions, we investigate how the low-lying rotational bands of Neon-20 can arise from a circle of clusters connecting favoured shapes: a triangular bipyramid, a square pyramid, and a $D_{2d}$-symmetric distorted tetrahedron – a twisted bow-tie. Motion around the circle extends the Berry pseudo-rotation that connects differently oriented bipyramids.
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Materials Science · Cross-listed from physics.plasm-ph

Runaway electron induced explosions of graphite; modeling versus controlled DIII-D experiments

T. Rizzi, A. Kavroulakis, S. Ratynskaia et al. (+10 more)

The state-of-the-art concerning the modeling of the thermomechanical response of graphite to runaway electron (RE) impact is based on one-way coupled linear thermoelasticity combined with Rankine's strength-based failure criterion and limited to the onset of material failure. Here, the predictive capabilities are extended to the nonlinear damage phase characterized by material fragmentation and debris expulsion. This is achieved by introducing plasticity via the Johnson-Holmquist constitutive model, adopting an effective plastic strain-based failure criterion and coupling finite element analysis with smoothed-particle hydrodynamics. The extended thermomechanical model is successfully benchmarked against the results of two controlled RE-induced damage experiments recently carried out in DIII-D. This constitutes an important step towards the final objective of quantitatively describing the thermomechanical response of tungsten to REs.
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All authors T. Rizzi, A. Kavroulakis, S. Ratynskaia, P. Tolias, M. Tatarakis, E. Kaselouris, V. Dimitriou, E. Hollmann, F. Brochard, A. Kulachenko, M. Beidler, C. Lasnier, R. A. Pitts

Materials Science

Surface Functionalization Enables Two-Dimensional Altermagnetism and Giant Tunnel Magnetoresistance

Zhou Cui, Ziye Zhu, Bowen Hao et al. (+7 more)

Two-dimensional (2D) altermagnets (AMs) are highly desirable for ultrafast, stray-field-free spintronics because they combine compensated magnetic order and momentum-dependent spin splitting with the scalability, tunability, and interface compatibility of atomically thin materials. However, practical 2D AMs remain scarce. Rather than relying solely on the search for intrinsic 2D AMs, an appealing route is to transform known 2D antiferromagnets (AFMs) into AMs through symmetry engineering. Here, we propose surface functionalization as a symmetry-guided, nonvolatile chemical switch for realizing this AFM-to-AM transformation. By breaking inversion and out-of-plane mirror symmetries while preserving the rotation symmetry connecting opposite-spin sublattices, single-sided functionalization lifts spin degeneracy and induces altermagnetic spin splitting. Using monolayer FeSe as a representative platform, first-principles calculations show that hydrogenation, oxidation, and fluorination convert spin-degenerate antiferromagnetic FeSe into a d-wave AM with pronounced momentum-dependent spin splitting. At the device level, our transport simulations reveal that the functionalized FeSe monolayer magnetic tunnel junctions exhibit giant tunnel magnetoresistance (TMR) up to $1.87\times10^3\%$, originating from momentum-selective spin filtering between parallel and antiparallel Néel-vector configurations. The strong dependence of TMR on functionalization geometry further demonstrates that surface chemistry provides an effective control knob for altermagnetic transport. Our work establishes a symmetry-to-chemistry-to-device strategy for engineering 2D AMs and developing high-performance altermagnetic spintronic devices.
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All authors Zhou Cui, Ziye Zhu, Bowen Hao, Xunkai Duan, Xuan Zhou, Yali Xie, Huali Yang, Baisheng Sa, Runwei Li, Tong Zhou

Materials Science

Morphology-Property Interplay in Chemo-Mechanics of Ion-Intercalation Active Particles

Rongyue Lin, Royal C. Ihuaenyi, Juner Zhu et al. (+1 more)

Morphology, material property, and mechanical constraint jointly govern the chemo-mechanical behavior of ion-intercalation particles, yet their coupled effects remain insufficiently understood. Here we establish a thermodynamically consistent single-particle framework and combine analytical solutions with multiphysics simulations to determine how these factors regulate lithiation and stress generation. We study hollow spherical, cylindrical, and ellipsoidal particles with isotropic or transversely isotropic material properties under fully constrained, inner-free, or unconstrained boundary conditions. We show that the transient lithiation pathway and the associated stress and strain fields are governed not by morphology, property, or constraint alone, but by their coupled interaction: isotropic particles are sensitive to the mechanical constraint, whereas transversely isotropic particles exhibit persistent heterogeneous lithiation dominated by anisotropic diffusivity. Flux decomposition analysis reveals that the mechanical contribution to Li flux is negligible in spheres but dominant in ellipsoids. Correlation analysis further shows that Li concentration and volumetric strain exhibit strong anti-correlation in unconstrained particles but weak correlation under full constraints. Bayesian optimization of hollow ellipsoids identifies Pareto-optimal morphologies that balance lithiation capacity against peak tensile stress. These results provide a unified framework for the morphology-property interplay in intercalation particles and offer morphology design principles for chemo-mechanical stability.
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All authors Rongyue Lin, Royal C. Ihuaenyi, Juner Zhu, Ruobing Bai

Materials Science

Atomistic study of finite temperature properties in ferroelectric BiAlO$_3$

Indranil Mal, Chandan Kumar Vishwakarma, Mohd Zeeshan et al. (+2 more)

The lead-free perovskite ferroelectrics captivate researchers with their unique functional properties leading to important technological applications. In the search for a new lead-free perovskite of technological importance, we develop a first-principles based atomistic model to accurately predict the properties of BiAlO$_3$ in experimentally relevant conditions. Consistent with the experimental observations, our simulations predict a rhombohedral ferroelectric ($R3c$) ground state for BiAlO$_3$ facilitated by a structural phase transition from paraelectric (cubic, $Pm\Bar{3}m$) phase. The room-temperature spontaneous polarization and Curie temperature are obtained to be 81 $\mu$C/cm$^2$ (along [111] direction) and 1160 K, respectively. Our simulations reveal strong coupling between ferroelectric and antiferrodistortive modes for a broad spectrum of temperature and electric field. We find that hydrostatic pressure suppresses both spontaneous polarization and Curie temperature, while both uniaxial and biaxial stresses induce multiple phase transitions in BiAlO$_3$.
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All authors Indranil Mal, Chandan Kumar Vishwakarma, Mohd Zeeshan, I. Ponomareva, B. K. Mani

Materials Science

Structural, electronic, and optical properties of 2D $\alpha$-graphdiyne from first-principles

Ashkan Shekaari, Mahmoud Jafari, Sana Afshar et al. (+1 more)

The structural, electronic, and optical properties of monolayer $\alpha$-graphdiyne ($\alpha$-GDY) are systematically investigated using density-functional theory within the plane-wave pseudopotential formalism. The electronic band structure reveals a gapless Dirac crossing at the K point, indicating Dirac-semimetallic behavior within the PBE/GGA framework. The calculated total and orbital-projected density of states show that the electronic states near the Fermi level are dominated by the carbon $2p$ orbitals, while the contribution of the $2s$ orbitals is comparatively weak. The optical response exhibits pronounced polarization dependence. The in-plane dielectric function displays a strong low-energy electronic response and negative values of its real part, whereas the out-of-plane component remains positive throughout the investigated energy range. Consistently, the absorption coefficient, extinction coefficient, reflectivity, and electron energy-loss spectra reveal pronounced optical anisotropy. The calculated plasma frequencies are approximately $3.21$~eV for in-plane polarization and $1.06$~eV for out-of-plane polarization, highlighting the strongly anisotropic electronic response of the monolayer. These findings demonstrate that $\alpha$-GDY combines Dirac-like electronic behavior with highly anisotropic optical properties, indicating its potential relevance to polarization-sensitive optoelectronic, plasmonic, and nanoelectronic applications.
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All authors Ashkan Shekaari, Mahmoud Jafari, Sana Afshar, Rahil Mansouri

2607.03841 · 4 Jul · VERY IMPORTANT NOTE: This version has been peer-reviewed and revised accordingly. I uploaded it two days ago, but the system only updated the author list and abstract instead of replacing the entire manuscript. Therefore, I am submitting the full replacement again. I would appreciate it if you could kindly ensure that the entire manuscript is replaced this time

Abstract PDF $FERMI ×1$PLSM ×1

Materials Science

Janus MgAlB_2 MBene: a dipole-engineered anode for ultrafast Li-ion transport and exceptional lithium storage

Pritam Samanta, Sashank Kumar Pandey, Amit Kumar Jana et al. (+1 more)

In this work, we propose a group II/IIIA-based Janus MBene, MgAlB_2, and investigate its electrochemical properties using first-principles calculations. The substitution of one Mg layer in Mg_2B_2 MBene by an Al layer breaks the structural symmetry and generates a permanent out-of-plane polarization, giving rise to a distinct electronic environment compared with the parent Mg_2B_2 and Al_2B_2 monolayers. Electronic-structure analysis reveals enhanced orbital hybridization among B, Mg, and Al states near the Fermi level, resulting in improved electronic delocalization across the monolayer. The Janus MgAlB_2 monolayer is found to possess excellent dynamical, mechanical, and thermal stability. Owing to its polarization-modified energy landscape, Li ions migrate with an exceptionally low diffusion barrier of 17.1 meV, corresponding to a room-temperature diffusion coefficient of 3.43x10^-10 cm^2/s. Unlike the pristine Mg_2B_2 and Al_2B_2 monolayers, which support only a single stable adsorption layer, MgAlB_2 accommodates two complete Li layers. Detailed analysis shows that the residual polarization retained after first-layer lithiation continues to promote Li adsorption, whereas increasing Li-Li electrostatic interactions eventually limit further storage. As a result, the Janus monolayer delivers a high theoretical specific capacity of 1470.24 mAh/g together with a small volume expansion of only 3.7% during maximum lithiation. The present study demonstrates that intrinsic polarization can be utilized to regulate both the thermodynamics and kinetics of Li storage, providing a design strategy for high-rate and high-capacity two-dimensional electrode materials.
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All authors Pritam Samanta, Sashank Kumar Pandey, Amit Kumar Jana, Prakash Parida

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

Tuning Superconductivity by Isovalent Antimony Substitution in PrFeAs(O,F)

Priya Singh, Konrad Kwatek, Tatiana Zajarniuk et al. (+6 more)

We investigate the effects of isovalent Sb substitution at the As site in fluorine-doped PrFeAs1-xSbxO0.7F0.3 (x = 0 to 1.0) through structural, Raman spectroscopy, density functional theory (DFT), transport, magnetotransport, and magnetic measurements. The superconducting transition temperature decreases gradually from ~48 K for the parent compound to ~44 K up to x = 0.3, followed by a rapid suppression at higher Sb concentrations due to increasing disorder and secondary phase formation. Raman spectroscopy and DFT reveal lattice expansion and pronounced softening of pnictogen related vibrational modes upon Sb substitution. Magnetotransport measurements up to 9 T show enhanced upper critical fields and increased vortex activation energy for moderate Sb doping, indicating stronger vortex pinning. However, the critical current density remains low because of poor intergranular connectivity. The results demonstrate a crossover from an electronically tuned superconducting state to a disorder-dominated regime in isovalently substituted iron pnictides.
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All authors Priya Singh, Konrad Kwatek, Tatiana Zajarniuk, Taras Palasyuk, Cezariusz Jastrzębski, Michał Wierzbicki, Tomasz Cetner, Andrzej Szewczyk, Shiv J. Singh

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

Spin-orbit torque-driven synthetic antiferromagnetic oscillator

P. K. Rout, J. Godinho, F. Vilsmeier et al. (+9 more)

Antiferromagnets offer a promising route toward robust spintronic devices because of their compensated magnetic order and exchange-enhanced spin dynamics. Here, we demonstrate a spin-orbit torque (SOT)-driven antiferromagnetic oscillator based on a nanoconstriction patterned from a synthetic antiferromagnet (SAF). Spin-rectification spectroscopy reveals electrical excitation of both acoustic and optical SAF eigenmodes, whose field and frequency dependences are quantitatively described by an antiferromagnetic resonance model. In addition to these linear eigenmodes, we observe low-field spin-rectification peaks that emerge only above a threshold DC current near the spin-flop transition. Their current-polarity-dependent sign and locking to an injected RF frequency provide electrical spin-rectification signatures consistent with current-selected chiral self-oscillatory dynamics. Micromagnetic simulations reproduce the threshold excitation of SOT-driven self-oscillations and injection locking, while macrospin simulations predict stable and chaotic nonlinear dynamics within the same spin-flop region. We interpret the multi-peak, weakly RF-frequency-dependent responses as a qualitative signature of complex nonlinear dynamics. These results establish SAF nanoconstrictions as an experimentally accessible platform for studying current-driven antiferromagnetic-like oscillator dynamics and motivate future work on nonlinear spintronic devices for signal processing and reservoir-computing concepts.
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All authors P. K. Rout, J. Godinho, F. Vilsmeier, R. Salikhov, J. A. Vélez, Z. Šobáň, D. Laroze, O. Gomonay, R. M. Otxoa, C. H. Back, O. Hellwig, J. Wunderlich

Materials Science

Correlated-Electron Theory of Triplet-Triplet Multiexciton States in Polypentacene

Rupali Jindal, Alok Shukla and Sumit Mazumdar

We present correlated-electron calculations of optical spin-singlet and triplet-triplet multiexciton states in three- and four-unit pentacene oligomers as microscopic models for polypentacene. The calculations use the Pariser-Parr-Pople Hamiltonian, multiple-reference singles and doubles configuration interaction, and a molecular exciton basis that resolves Frenkel, charge-transfer, and triplet-pair (T1T1) configurations in real space. We find that the complete set of 1(T1T1) eigenstates lies in a narrow, nearly degenerate energy window near the lowest optical exciton and that no eigenstate can be identified with a single localized triplet-pair configuration. Instead, each triplet-pair eigenstate is a quantum superposition of configurations containing all accessible intertriplet separations. This electronic structure explains the perceived absence of intramolecular triplet diffusion in pentacene oligomers, polypentacene, and polytetracene solutions, while leaving open the possibility of intermolecular singlet fission in films with appreciable interchain interactions.
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Friday 3 July

Materials Science · Cross-listed from quant-ph

On multipoles, their decomposition by time-reversal symmetry, and the electric toroidal monopole

Vinzenz A. Müller, Nora Taufertshöfer and Nicola A. Spaldin

The multipole decomposition of the single-site density matrix provides a symmetry-adapted representation of local electronic degrees of freedom. Conventional, so-called fixed-shell, formulations do not span the full local single-particle operator space, as only operators mapping within the same orbital $l$ are resolved. Here we construct a complete orthogonal basis of real Hermitian multipole operators for the local density matrix by extending the existing formulation to inter-shell operators. We revisit the multipole decomposition as a decomposition of the operator space by $\mathrm{SO}(3)$ by first decomposing the orbital and spin operator spaces. Then by coupling them we arrive at the spin-$\frac{1}{2}$ local single-particle operator space, staying consistent with the existing fixed-shell formulations. We then classify the multipoles by parity and time-reversal symmetry, which allows for unique identification of multipole moments of the density matrix that contribute to expectation values of fully symmetry-resolved observables. As an application, we analyze the two enantiomers of chiral trigonal tellurium by computing the electric toroidal monopole moment selected by symmetry.
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Materials Science

Beyond the Parasitic Limit: A Nanoprobing Framework for De-embedding Intrinsic Ferroelectric Properties at the Deep Sub-Micrometer Scale

Niklas Kyoushi, Georg Schönweger, Ole Gronenberg et al. (+4 more)

The continued scaling of ferroelectric devices is critical for next-generation computing architectures, yet it is fundamentally challenged by a metrological bottleneck: at the deep sub-micrometer scale, intrinsic material properties are heavily masked by extrinsic parasitic impedances and geometric fringing fields. Here, we introduce a quantitative, in-situ nanoprobing framework capable of resolving the true electrical response of ferroelectric capacitors down to 165 nm in diameter without the need for lithographic bond pads. Using 20 nm thick AlScN as a model system, we establish a non-linear 'Screened Power Law' model to decouple attofarad-level device capacitances from massive near-field probe interactions. Furthermore, we demonstrate that the apparent degradation of dielectric loss at the nanoscale is a geometric dilution artifact, which we overcome through a conductance scaling analysis. Finally, we apply this framework to large-signal characterization, utilizing leakage-compensation and noise filtering protocols to extract pristine intrinsic hysteresis (C-V and J-E) loops in the discrete few-grain limit. These findings provide a universal analytical toolkit required to overcome the measurement limits of deep-submicron ferroelectrics.
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All authors Niklas Kyoushi, Georg Schönweger, Ole Gronenberg, Dirk Meyners, Adrian Petraru, Fabian Lofink, Simon Fichtner

Materials Science

Physics adapted generative AI for metal insulator transition materials under label scarcity

Gourab Datta, Sarah Sharif, Zhisheng Shi et al. (+1 more)

Metal-insulator-transition (MIT) materials are promising candidates for switchable electronics, neuromorphic hardware, and reconfigurable photonics, yet experimentally verified examples remain limited and the underlying mechanisms are often complex. We argue that generative AI for MIT discovery should move beyond the search for stable crystal structures alone and instead prioritize mechanism-informed phase-transition hypotheses. A modular physics-adapted framework, combined with staged verification of phase competition, electronic contrast, transition-pathway plausibility, and control accessibility, can guide credible discovery under severe label scarcity.
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All authors Gourab Datta, Sarah Sharif, Zhisheng Shi, Yaser Banad

Materials Science

From Stacking Disorder to Cubic Order: Ice Crystallization from Deeply Supercooled Water

Yulin Lin, Weimin Guo, Suvo Banik et al. (+9 more)

Crystallization far from equilibrium can generate morphologies that defy classical crystal habits, yet the microscopic mechanisms linking atomic-scale disorder to emergent macroscopic order remain elusive. Here we use in situ cryogenic transmission electron microscopy with a membrane-encapsulated microdroplet platform to directly visualize the freezing of deeply supercooled water at molecular resolution. We show that homogeneous nucleation produces stacking-disordered ice composed of mixed hexagonal and cubic sequences, in which cubic ice initially exists only as isolated monolayers. The gradual thickening of these cubic layers constitutes the key kinetic mechanism that governs the entire crystallization pathway. As thickening proceeds, nanoscale, defect-free cubic ice germs nucleate on the basal planes of the disordered lattice. These faceted cubic germs act as facet-registered kinetic seeds that enforce cubic twinning and sequentially multiply growth branches. This kinetic pathway reproducibly generates robust eight-branched dendrites with global cubic (octahedral) symmetry, even though each branch remains highly stacking-disordered. At later stages, latent heat release drives a crossover to the thermodynamically favored hexagonal phase; remarkably, the pre-established global cubic symmetry is retained. These results reveal how strong kinetic driving forces convert microscopic disorder into emergent macroscopic symmetry, providing a general framework for understanding and controlling rapid crystallization far from equilibrium.
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All authors Yulin Lin, Weimin Guo, Suvo Banik, Tao Zhou, Thomas E. Gage, Lei Yu, Maksim A. Sultanov, Martin Holt, Subramanian Sankaranarayanan, Peng Zhang, Ilke Arslan, Jianguo Wen

Materials Science

Dyna-Mat: End-to-end benchmarking of foundation machine learning interatomic potentials in finite-temperature ensembles

Mikołaj J. Gawkowski, Nongnuch Artrith, Silvia Bonfanti et al. (+14 more)

Foundation machine learning interatomic potentials (MLIPs) are increasingly being used as drop-in replacements for first-principles calculations, enabling simulations of materials at length and time scales that were previously inaccessible. However, due to lack of ground truth data, their accuracy on structural and dynamical observables in finite thermodynamic ensembles is yet to be established. Here, we introduce Dyna-Mat-v1.0, a benchmark dataset of condensed-phase first-principles molecular dynamics trajectories designed to test foundation MLIPs at realistic finite-temperature conditions. Using this dataset, we evaluate 15 foundation MLIPs across four model tiers by comparing both single-point energy and force errors on first-principles configurations and observables generated from MLIP-driven trajectories. We find that "on average" models with lower single-point force errors also yield lower errors for structural and dynamical observables. However, there are individual systems for which low force errors lead to qualitative failures in the predicted structure. Pressure remains poorly described across most models, pointing to limitations in the density functional theory stress labels available in current large-scale training datasets. Finally, we construct an accuracy-cost Pareto frontier to identify the best trade-offs for molecular dynamics with foundation MLIPs, finding that the latest generation of cross-trained models is close to Pareto-optimal according to the accuracy metrics considered here. Overall, Dyna-Mat-v1.0 shows that end-to-end finite-temperature validation is essential for quantifying the predictive behaviour of foundation MLIPs, and provides a simple, scalable route for assessing them beyond static and harmonic benchmarks relevant to materials design.
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All authors Mikołaj J. Gawkowski, Nongnuch Artrith, Silvia Bonfanti, Abhijeet Sadashiv Gangan, Hendrik H. Heenen, Joseph Kioseoglou, Ivor Lončarić, Hemanadhan Myneni, Janosh Riebesell, Mariana Rossi, Matthias Rupp, Jonathan Schmidt, Shubham Sharma, Benjamin X. Shi, Antoni Wadowski, Lukas Hörmann, Venkat Kapil

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

Evidence of length scale effect in contact electrification in conducting thin film heterostructures

Paul C. Lou, Ravindra G. Bhardwaj, Anand Katailiha et al. (+2 more)

Contact electrification between two conducting materials is expected to exhibit length scale effect because the screening effect will diminish in conductors as a function of material dimensions. As a consequence, the interfacial charge accumulation will diffuse away from interface/surface to a critical penetration depth as a function of material dimension. This work experimentally demonstrates the length scale effect in a permalloy and degenerately doped p-Si heterostructure system due to the flexoelectricity mediated contact electrification. The contact electrification induced interlayer charge transfer is observed through the whole thickness in case of 400 nm thick p-Si samples. Whereas, the charge carrier diffuses to a depth of 51 nm from the interface in case of 2 um thick Si. The length scale effect also leads to metal-insulator transition in p-Si layers in both cases. These results present a new opportunity to tailor the physical properties in conducting materials using contact electrification.
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All authors Paul C. Lou, Ravindra G. Bhardwaj, Anand Katailiha, W.P. Beyermann, Sandeep Kumar

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

Improving Jet A-1 Thermal-Oxidative Stability through Selective Removal of Unwanted Trace Species via 3.7 Å Chabazite Filtration

Morteza Roostaeinia, Ehsan Alborzi, Xue Yong et al. (+2 more)

The thermal stability of Jet A-1 fuel is strongly affected by trace heteroatomic species that promote thermal oxidative deposit formation, as well as antioxidant additives such as butylated hydroxytoluene, which preserve fuel stability. 3.7 Å chabazite is a tunable microporous adsorbent, but optimizing its composition requires balancing promoter removal against antioxidant loss. Here, we use density functional theory and ab initio molecular dynamics (AIMD) to evaluate this trade-off using two compositional descriptors: framework acidity (Si/Al $= 35$–$8$) and bimetallic substitution (Co, Mg, Zn) at fixed Al content. Lowering Si/Al strengthens adsorption of all species, including BHT, confirming an intrinsic selectivity penalty for acidity-only tuning. In contrast, bimetallic substitution introduces chemically selective behavior, strengthening uptake of specific promoters while either suppressing or enhancing antioxidant adsorption depending on dopant identity. AIMD simulations at 400 K further show that adsorption energy alone is insufficient to describe calculated trends, because molecular mobility inside chabazite can influence residence time and effective capture during fuel treatment. Analysis of the density of states and the participating wavefunctions reveals signatures that are consistent with dopant-dependent adsorption shifts. These results establish a unified adsorption–transport–electronic screening framework for selecting chabazite compositions that remove deposit promoters while preserving antioxidant functionality in Jet A-1 treatment.
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All authors Morteza Roostaeinia, Ehsan Alborzi, Xue Yong, Kyungwha Park, Vsevolod Ivanov

Materials Science

Computational Determination of Optimal Growth Protocols for Metastable Polymorphs

Simon B. Hollweger, Anna Werkovits, Tadeas Lesovsky et al. (+1 more)

The reliable growth of a desired target structure remains a central challenge for organic-inorganic interfaces. Specific interface structures can exhibit properties that are superior compared to those of other possible interface structures, but identifying growth conditions that selectively produce a given surface structure is difficult, particularly when the target structure is thermodynamically metastable. Here, we demonstrate how time-dependent temperature and pressure protocols can be optimized to promote the high-yield formation of a metastable surface polymorph. To this end, we combine kinetic Monte Carlo simulations with a parameterized nucleation-and-growth model and apply optimal control theory to predict growth recipes that maximize the yield of the desired target structure. Applying this approach to a prototypical model of an organic molecules adsorbed on a metal surface, we identify experimentally plausible protocols that guide the system through phase space while avoiding kinetic growth regimes in which formation of the thermodynamically stable structure is favored. Compared to a manually optimized three-step protocol, the optimized control trajectory increases the yield of the desired metastable phase from 73 % to 97 % for the same total protocol duration.
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All authors Simon B. Hollweger, Anna Werkovits, Tadeas Lesovsky, Oliver T. Hofmann

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

What Makes Three-Dimensional Quantum Spin Liquids Possible?

Yasir Iqbal and Ronny Thomale

Quantum spin liquids are often introduced through a low-dimensional intuition: weak coordination and strong zero-point motion frustrate conventional magnetic order. This view has shaped much of the field, but it misses another route to quantum disorder. In many frustrated magnets, the more natural starting point is not a fluctuating version of an ordered state, but a locally constrained manifold of low-energy configurations. Within such a manifold, quantum dynamics can generate an emergent gauge theory, with fractionalized excitations and collective modes absent in ordinary magnets. Here we ask why such phases can be stable in three spatial dimensions. We argue that three-dimensional quantum spin liquids need not be regarded as fragile exceptions to the tendency of 3D magnets to order. They can arise when local constraints suppress premature order selection, coherent tunneling processes connect the constrained manifold, and the topology of gauge defects permits a deconfined regime. For compact gauge theories, three dimensions can even reverse the usual dimensional intuition: regimes that are unstable or fine-tuned in lower dimensions may become stable over finite regions of parameter space. We organize the discussion around constraint-driven Coulomb phases, weak harmonic order-by-disorder selection, and the role of spin-orbit or multipolar interactions in generating the required microscopic dynamics. We close with experimental diagnostics, candidate materials, and open theoretical questions for three-dimensional quantum spin liquids
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Materials Science

Color Centers in Cubic Boron Nitride

William Stenlund, Joel Davidsson, Viktor Ivády et al. (+2 more)

Cubic boron nitride (c-BN) is a wide-bandgap semiconductor (WBGS) with potential applications in both power electronics and quantum technologies. Color centers in WBGS can be used as single photon emitters and quantum sensors. Several zero phonon lines have been measured in c-BN experiment but not yet identified. To systematically probe the combinatorially complex chemical space of defects, we generate a large-scale point defect data set for c-BN. We apply density functional theory calculation implemented in a high-throughput workflow Automatic Defect Analysis and Qualification (ADAQ) to broadly screen for point defect complexes containing s- or p-elements. More than 8000 defects have been calculated in different charge and spin states. The calculated properties are stored in defect database and are then filtered to find defects with properties similar to the NV-center in diamond. More accurate calculations using hybrid functionals are then performed on a selected set of promising defects to further assess their suitability for quantum technology. In particular, we reexamined the ONVB defect which likely explains the GC-2 line. The hybrid calculations also suggest other defect candidates with bright emission, such as two carbon defects and the NaB- defect.
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All authors William Stenlund, Joel Davidsson, Viktor Ivády, Rickard Armiento, Igor A. Abrikosov

Materials Science

Anomalous Structural Response of Quasi-One-Dimensional Antiferromagnetic Metal KMn6Bi5 under high pressure

Hanming Ma, Qingxin Dong, Tong Shi et al. (+11 more)

We report high-pressure single-crystal X-ray diffraction measurements on the quasi-one-dimensional (Q1D) antiferromagnetic metal KMn6Bi5 up to 12.5 GPa, revealing the detailed pressure evolution of its atomic coordination environment. We find that the lattice exhibits pronounced anisotropic compressibility-the relative changes in the a and b lattice parameters reach a/a0=0.91 and b/b0 = 0.94 at 12.5 GPa-and a distinct structural anomaly emerges near 11 GPa without any symmetry-breaking. Detailed structural analysis further uncovers an anomalous hardening of the Mn nanotubes between 5 and 11 GPa, followed by a configuration optimization of the Mn/Bi nanotubes around 11 GPa. These features correlate closely with the reported pressure-temperature phase diagram of KMn6Bi5 and compare favorably with the chemical pressure effects induced by substituting K with Na, Rb, or Cs. Our findings provide key microscopic insights into how coordination environment modulation governs the stability of electronic orders in low-dimensional systems.
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All authors Hanming Ma, Qingxin Dong, Tong Shi, Xiaoli Ma, Zhongjin Wu, Shaoheng Ruan, Pengtao Yang, Zhaoming Tian, Jianping Sun, Yoshiya Uwatoko, Genfu Chen, Xiaohui Yu, Bosen Wang, Jinguang Cheng

Materials Science

Enhanced hydrogen response of copper-doped TiO$_2$ synthesised by helium-assisted magnetron sputtering

Akash Kumar, Nirmal Kumar, David Kolenatý et al. (+4 more)

Cu-doped TiO$_2$ thin films for hydrogen sensing were synthesised by reactive DC magnetron sputtering in Ar/O$_2$/He mixtures, with the He fraction used as a control parameter for film growth. By combining normal-angle deposition (NAD) and glancing-angle deposition (GLAD) with post-deposition annealing, the effects of He on microstructure formation and sensor performance were examined. X-ray diffraction and electron microscopy revealed that He promotes nanostructuring, lattice expansion in as-deposited NAD films, increased porosity after annealing, and a stronger anatase character in the final oxide layers. These structural changes, which enhance the reactive surface area, lead to improved hydrogen sensing at 300\,$^\circ$C in 1~vol.\,% H$_2$. The response of NAD films increased from 1.4 to 6.0 simply by replacing part of the argon with helium, whereas GLAD films showed only a modest increase. The observed nanostructuring is discussed in terms of a simulation-supported growth scenario involving energetic backscattered He, a reduced hammering effect, and cooling-related suppression of adatom mobility, which together favour the formation of a more open sensing layer. Helium-assisted sputtering represents a useful physical route for tailoring oxide thin films for gas-sensing applications.
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All authors Akash Kumar, Nirmal Kumar, David Kolenatý, Mina Farahani, Jiří Rezek, Tomáš Kozák, Stanislav Haviar

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

One-dimensional carbon nanostructures with periodic graphitic nitrogen substitution

Nicolò Bassi, Shantanu Mishra, Zheng Zhang et al. (+8 more)

Heteroatom substitution is a powerful route to tune the chemical and electronic properties of carbon nanomaterials. In particular, replacement of an sp2 hybridized carbon atom in the graphene lattice with a nitrogen atom (denoted as graphitic nitrogen) induces substantial changes in the electronic properties. These include changes in the band structure that can influence electronic transport, and magnetism. A key requirement for applications is both the periodic and precise incorporation of the heteroatoms in extended carbon lattices. Here, we report the on-surface synthesis and characterization of two one dimensional carbon nanostructures, a polymer and a graphene nanoribbon, consisting of periodically incorporated graphitic nitrogen atoms. The on-surface reactions toward formation of the nanostructures were monitored by scanning tunneling microscopy. The bond-resolved chemical structures of the reaction intermediates and products were investigated by atomic force microscopy, which enabled atomic-scale visualization of the graphitic nitrogen sites. The electronic properties of the nanostructures were studied by scanning tunneling spectroscopy and density functional theory calculations. Our analyses revealed the presence of localized nitrogen-centered electronic states. In the gas phase where the nanostructures are in a neutral charge state, these states undergo spin polarization leading to an open-shell ground state. Upon adsorption on Au(111), the nanostructures exhibit electron transfer to the surface, which resulted in a closed-shell ground state. Our results demonstrate a straightforward and generally applicable route to synthesize graphitic nitrogen-substituted carbon nanomaterials with potential applications in spintronics, catalysis and energy storage.
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All authors Nicolò Bassi, Shantanu Mishra, Zheng Zhang, Xiao-Ye Wang, Feifei Xiang, Nils Krane, Carlo A. Pignedoli, Klaus Müllen, Pascal Ruffieux, Akimitsu Narita, Roman Fasel

Materials Science

NanoBTE: Fast Iterative Solution of the Phonon Boltzmann Transport Equation for Nanoscale Heat Transport

Hongjiang Chen, Hai-Xuan Lin, Xiaole Tian et al. (+7 more)

Nanoscale heat dissipation has become a critical challenge in advanced semiconductor devices, where phonon transport can strongly deviate from the classical Fourier description due to the boundary scattering and ballistic effects. In this work, we propose NanoBTE, a deterministic finite-volume solver for the non-gray phonon Boltzmann transport equation under the relaxation-time approximation. The solver supports complex two- and three-dimensional geometries, band-resolved phonon properties, discrete-ordinates angular quadrature, volumetric heat generation, and multiple phonon boundary conditions, including thermalizing, diffuse, and specular reflections. %To improve the efficiency of multiscale simulations, both sequential and synthetic iterative schemes are implemented, where the latter couples the microscopic phonon transport equation with a macroscopic diffusion-type temperature equation to accelerate convergence in near-diffusive regimes. Both sequential and synthetic iterative options are implemented for the steady-state solution. Furthermore, NanoBTE adopts a band-direction task decomposition strategy, enabling efficient MPI-based CPU parallelization and GPU acceleration of the dominant sparse transport operations.
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All authors Hongjiang Chen, Hai-Xuan Lin, Xiaole Tian, Hongyu Chen, Juan Zhang, Shengyao Yan, Hezhu Shao, Yu Wu, Junjie Liu, Hao Zhang

Materials Science

Data-driven multi-objective optimization for alloy recycling using factorization machines and quantum annealing

Thomas Plehn, Katrin Bugelnig, Silvana Tumminello et al. (+2 more)

Quantum annealing has the potential to provide practical quantum advantage for complex optimization tasks. Here, we present a systematic assessment of an integrated factorization-machine and quantum-annealing workflow (FM+QA) for a technologically relevant application: multi-objective Pareto optimization in metal up-cycling through alloy design. To address the non-convex nature of the Pareto front, we employ the recently proposed data-driven Tchebycheff scalarization (DDTS) scheme. Our results show that FM+QA extends the applicability of QUBO-based optimization to data-driven materials discovery problems with multiple competing objectives. In particular, we analyze the scaling behavior of the approach and compare quantum annealing with classical simulated annealing using both regular binary encoding and one-hot encoding. Finally, we provide a critical perspective on the problem sizes and encoding strategies for which quantum-annealing-based optimization may become practically beneficial in the near future.
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All authors Thomas Plehn, Katrin Bugelnig, Silvana Tumminello, Daniel Barragan-Yani, David Melching

Materials Science

Martensitic Transformation in Crystal-Amorphous Superlattices of NiTi Shape Memory Alloy

Bhavna Singh and Shivam Tripathi

Shape memory alloys (SMAs) exhibit unique thermo-mechanical properties arising from reversible martensitic transformation. Tailoring these properties through coherent second phases is effective but is often limited by the difficulty of identifying thermodynamically compatible phases. Crystal-amorphous superlattices (CAS), in which the second phase is derived from the base material itself, provide an attractive alternative. However, the influence of partial amorphization on martensitic transformation and thermo-mechanical behavior remains largely unexplored. Here, large-scale molecular dynamics simulations are used to investigate temperature- and stress-induced martensitic transformations in CAS-NiTi with different crystalline phase fractions. Partial amorphization fundamentally modifies the transformation pathway, introducing an initial continuous (second-order-like) transformation before the conventional first-order martensitic transformation. The amorphous phase also enhances transformation reversibility, reducing the thermal hysteresis from 275 K in fully crystalline NiTi to 95-110 K in CAS-NiTi. Simultaneously, the elastic modulus and the critical stress for stress-induced martensitic transformation increase by approximately 60-90 percent, depending on the crystalline fraction. These improvements originate from heterogeneous nucleation at crystal-amorphous interfaces, retained austenite that promotes the reverse transformation, and mechanical constraint imposed by the amorphous phase. These findings establish crystal-amorphous superlattices as a promising microstructural design strategy for tailoring the thermo-mechanical performance of shape memory alloys.
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Materials Science · Cross-listed from cond-mat.mes-hall

Comparative Evaluation of Encapsulation Methods for Endohedral Doping of Single-Wall Carbon Nanotubes

Cristian M. Borja-Peña, Martin Magg, Hussein Slim et al. (+10 more)

Single wall carbon nanotubes (SWCNTs) are promising building blocks for nanoelectronic and optoelectronic devices, yet reliable and stable doping, particularly n type, remains challenging due to strong environmental sensitivity and competing extrinsic effects. Encapsulation of charge transfer molecules within the SWCNT cavity offers a promising route to stable doping while preserving the nanotubes outer surface for subsequent processing. Here, we systematically investigate the filling of arc discharge SWCNTs with the electron donor tetrathiafulvalene and electron acceptor tetracyanoquinodimethane, comparing different methods for filling, including melt filling, solution reflux, and vacuum phase sublimation. We follow the entire processing workflow from raw, unfilled powders to aqueous dispersions and employ density gradient ultracentrifugation to separate filled from empty nanotubes as well as metallic from semiconducting ones. Encapsulation efficiency and electronic modification are assessed using absorption spectroscopy, resonant Raman scattering, thermogravimetric analysis, X-ray photoelectron spectroscopy and electron paramagnetic resonance. Finally, we introduce a complementary vacuum-phase method that removes externally adsorbed molecules without extensive solvent washing, enabling cleaner encapsulated systems.
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All authors Cristian M. Borja-Peña, Martin Magg, Hussein Slim, Yamaldi M. Bakary, Timm Swoboda, Cedric Desroches, Denys Kurylo, Kazuhiro Yanagi, Marianna Sledzinska, Benjamin S. Flavel, Salomé Forel, Wim Wenseleers, Sofie Cambré

Materials Science

Self-Driven Atomic Dispersion in Graphitic Layers

Zhaoxi Chen, Yulu He, Zhuoran Yao et al. (+9 more)

Carbon-supported single-atom catalysts maximize metal utilization, but how metal nanoparticles transform into isolated atoms within carbon remains unclear. We show that metal nanoparticles can undergo a self-driven dispersion process under hydrocarbon oxidation conditions, transforming into single atoms that are confined in carbon matrix. Using Pt-catalysed hydrocarbon oxidation as a model, we combine operando electron microscopy, near-ambient-pressure X-ray photoelectron spectroscopy and mass spectrometry to track coupled structural and chemical evolution. Graphitic carbon grows at step edges of Pt nanoparticle, continuously reconstructing Pt surface and generating undercoordinated sites for atom release. In-situ generated CO accumulates at the metal-carbon interface, weakening bonding and facilitating self-amplified atom release and migration. Defective carbon overlayers then trap, stabilize and transport liberated atoms, while oxidative etching preserves interfacial access of reaction-gas. Similar behaviour across other metals suggests a general atomization pathway for single-atom catalyst synthesis, yielding products with electrocatalytic hydrogen production activity beyond standard commercial benchmarks.
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All authors Zhaoxi Chen, Yulu He, Zhuoran Yao, Jian Liu, Jun Cai, Ziyi Fan, Wenjun Zhang, Lei Lei, Zupeng Chen, Bo Yang, Zhi Liu, Zhu-Jun Wang

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

Substrate-Mediated Persistent Photodoping in WSe2/hBN Field-Effect Transistors Enabled by Defect States in SiO2

Sung-Ha Kim, Seong-Yeon Lee, Tae-Jeong Kim et al. (+6 more)

Photodoping plays an important role in determining the optoelectronic response of two-dimensional semiconductor devices; however, the origin of the responsible trap states remains unclear. In this work, we investigate UV-induced photodoping in multilayer WSe2 field-effect transistors (FETs) based on WSe2/hBN heterostructures on SiO2/p-Si substrates. Wavelength-dependent measurements reveal pronounced n-type photodoping under 405 nm illumination, whereas the effect is orders of magnitude weaker under 640 nm excitation and for p-type photodoping. Furthermore, when the SiO2 layer is removed, both n-type and p-type photodoping are strongly suppressed, demonstrating that the oxide layer is essential for persistent photodoping. Analysis of defect-state distributions in amorphous SiO2, together with first-principles calculations for hBN defects, shows that the experimental observations cannot be explained by defects in hBN. Instead, the results indicate that defect states in the SiO2 substrate act as charge reservoirs that facilitate charge transfer and long-term carrier trapping. These findings highlight the dominant role of substrate-related trap states in UV-induced photodoping and photogating behavior in WSe2 FET devices.
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All authors Sung-Ha Kim, Seong-Yeon Lee, Tae-Jeong Kim, Beomkyu Shin, Young-Jun Yu, Kenji Watanabe, Takashi Taniguchi, Soungmin Bae, Ki-Ju Yee