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Physics Condensed Matter Materials Science

cond-mat.mtrl-sci Watch Materials Science

Saturday 14 February

Materials Science

Ultrasensitive strain modulation of terahertz magnons at a magnetic phase transition

Lichen Wang, Sajna Hameed, Yiran Liu et al. (+8 more)

Antiferromagnets typically host spin-wave (magnon) excitations in the terahertz (THz) regime, offering a promising platform for high-speed magnonic information technologies. Harnessing these excitations requires sensitive control of their spectral properties. Here we use resonant x-ray diffraction and Raman scattering to demonstrate uniaxial-strain control of the antiferromagnetic (AFM) ground state and THz magnon excitations in the layered Mott insulator Ca$_2$RuO$_4$. Although the states separated by the strain-induced phase transition differ only by the sign of the weak and partially frustrated interlayer interaction, their magnon energies differ by more than 10% (~ 0.3 THz). Our theoretical analysis explains this surprising observation by tracing the origin of both the sign reversal of the interlayer coupling and the magnon energy to the spin-orbital composition of the Ru valence electrons. The extreme strain sensitivity of the THz magnon energy near a magnetic phase transition opens up pathways towards a new generation of transition-edge magnonic devices.
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All authors Lichen Wang, Sajna Hameed, Yiran Liu, Manuel Knauft, Kazuki Higuchi, Maximilian Krautloher, Sonia Francoual, Giniyat Khaliullin, Huimei Liu, Matteo Minola, Bernhard Keimer

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

Machine Learning-integrated Multiscale Simulation Framework: Bridging Scales in Associative Polymer-Colloid Suspensions

Jalal Abdolahi, Dominic M. Robe, Ronald G. Larson et al. (+1 more)

Predicting the rheological behavior of associative polymers bridging colloidal particles into transient networks is fundamentally challenging because the coupled spatiotemporal scales prevent efficient molecular-fidelity modeling. We address this through a novel, unified multiscale simulation framework for telechelic polymer-colloid suspensions integrating: explicit-chain Brownian dynamics resolving polymer-particle association kinetics; active learning metamodels compressing kinetics into efficient surrogates; and Population Balance-Brownian Dynamics (Pop-BD) computing network-scale dynamics from metamodel predictions. Validated against explicit-chain Brownian dynamics, our framework accurately reproduces time-and frequency-dependent stress relaxation moduli, enabling simulations of larger systems over longer timescales. Systematic investigations reveal that network connectivity exhibits critical transitions at specific chain-to-particle ratios, with bond density and lifetime correlating to enhanced relaxation times and moduli. Higher particle volume fractions yield more persistent bonds and slower relaxation. This framework connects chain-level dynamics to macroscopic rheology, enabling computationally efficient rational design of associative colloidal materials for waterborne coatings and soft-matter applications.
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All authors Jalal Abdolahi, Dominic M. Robe, Ronald G. Larson, Elnaz Hajizadeh

Materials Science

From interface-limited to Auger-dominated carrier dynamics in $\pi$-SnS

Hugo Laurell, Kevin Xiong, Nedjma Ouahioune et al. (+10 more)

Metastable cubic tin(II) sulfide ($\pi$-SnS) is an earth-abundant semiconductor whose three-dimensionally bonded chiral lattice may overcome the short minority-carrier lifetime of orthorhombic SnS while maintaining a near-ideal bandgap for tandem photovoltaics. Despite its promise, ultrafast carrier cooling and recombination mechanisms over illumination density remain poorly constrained. We use core-level extreme-ultraviolet attosecond transient absorption spectroscopy at the Sn $4d$ edge to track carrier injection, cooling, and recombination in $\pi$-SnS with element- and orbital-specific sensitivity. Following femtosecond near-infrared excitation, the Sn $4d\rightarrow$CB onset exhibits conduction-band state filling and a carrier-induced edge shift, enabling extraction of density-dependent kinetics. The transient response follows a biexponential decay with a fast hot-carrier cooling component and a slower recombination component. At low carrier densities, recombination is consistent with interface-limited processes, whereas above $\sim1\times10^{20}$ cm$^{-3}$ both cooling and recombination accelerate, indicating a crossover to carrier-carrier interaction-dominated dynamics. Coherent phonon oscillations with a period of $\sim188$ fs reveal coupling between electronic excitation and lattice motion. These results provide a comprehensive picture of nonequilibrium carrier and phonon dynamics in cubic SnS, reveal a change of mechanisms over a range of carrier densities, and establish the value of using attosecond transient absorption spectroscopy to study ultrafast processes in complex semiconductors that have optoelectronic and energy-conversion applications.
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All authors Hugo Laurell, Kevin Xiong, Nedjma Ouahioune, Thomas Kjellberg Jensen, Jonah R. Adelman, Kylie J. Gannan, Rafael Quintero-Bermudez, Lior Verbitsky, Han K. D. Le, Anders Mikkelsen, Peidong Yang, Carl Hägglund, Stephen R. Leone

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

Ion Implantation Enhanced Nucleation Facilitates Heat Transport across Atomically-Sharp Semiconductor Interfaces

Jinwen Liu, Zifeng Huang, Lina Yang et al. (+10 more)

Overheating is a critical bottleneck limiting the performance and reliability of next-generation high-power and high-frequency electronics. Interfacial thermal resistance constitutes a significant portion of the total thermal resistance. In this study, we report an ultrahigh thermal boundary conductance (TBC) of approximately 800 MW/m2-K at the atomically-sharp AlN-SiC interface, achieved through an ion implantation-enhanced nucleation epitaxy technique. This value is among the highest TBC values reported for semiconductor interfaces, confirmed by structural characterizations which show an ultrahigh-quality interface. Atomistic Green Function calculations reveal that elastic phonon transmission dominates the interface, with nearly half of the acoustic modes (0-15 THz) exhibiting near-unity transmission due to the atomically sharp structure. Furthermore, using high-energy-resolution electron energy loss spectroscopy, we probe vibrational properties with nanometer spatial resolution and identify unique interfacial phonon modes connecting the mismatched phonon spectra, confirmed by molecular dynamics simulations. The ultrahigh TBC is attributed to both the high elastic phonon transmission due to the high quality interfaces and the inelastic phonon scattering channel due to interfacial phonon modes. These findings not only advance the fundamental understanding of interfacial thermal transport but also provide a pathway for effective thermal management in emerging electronic devices.
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All authors Jinwen Liu, Zifeng Huang, Lina Yang, Yachao Zhang, Xingqiang Zhang, Kun Zhang, Xufei Guo, Yuxiang Wang, Hong Zhou, Jincheng Zhang, Wei Wang, Yue Hao, Zhe Cheng

Materials Science

Tuning magnetic, lattice, and transport properties in CoNb3S6 via Fe doping

Deepu Kumar, Joydev Khatua, Mukesh Suthar et al. (+9 more)

We present a comprehensive investigation of the effects of Fe doping on the lattice dynamics, magnetic ordering, and magneto-transport properties of the intercalated van der Waals antiferromagnets Co1-xFexNb3S6 (x = 0.1 and 0.3). Temperature- and polarization-dependent Raman scattering measurements reveal a pronounced blue shift of the 180 cm-1 phonon mode with increasing Fe concentration, indicating enhanced sensitivity of lattice vibrations to Fe-induced structural and mass effects. While the temperature evolution of the phonon modes is dominated by conventional anharmonic phonon softening, subtle anomalies observed near the Néel temperature for x = 0.1 point to weak spin-phonon coupling. Electrical transport and magnetic susceptibility data show clear signatures of the antiferromagnetic phase transitions at TN ~ 20.5-23.7 K for x = 0.1 and TN ~ 32.0 K for x = 0.3. Out-of-plane magnetization measurements reveal hysteretic behavior with two field-induced transitions for x =0.1, which evolve into a single hysteresis loop at x =0.3, signaling a subtle reconstruction of the magnetic ground state. Magneto-transport measurements for x = 0.1 further display a butterfly-shaped hysteretic magnetoresistance and a weak topological Hall effect; however, both features are strongly suppressed at x = 0.3. These results illustrate the critical role of Fe-induced magnetic structure reconstruction in fine-tuning topological and magnetic transport phenomena in intercalated van der Waals antiferromagnets.
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All authors Deepu Kumar, Joydev Khatua, Mukesh Suthar, Rajesh Kumar Ulaganathan, Jeonghun Kang, Hengbo Cui, Sihun Seong, Seo Hyoung Chang, Kee Hoon Kim, Raman Sankar, Maeng-Je Seong, Kwang-Yong Choi

Materials Science

Relativistic spin-momentum locking in ferromagnets

Xujia Gong, Amar Fakhredine and Carmine Autieri

The relativistic spin-momentum locking has been proven in time-reversal-breaking classes of materials with zero net magnetization in the non-relativistic limit, such as altermagnets and other non-collinear magnets. Using density functional theory calculations, we aim to show relativistic spin-momentum locking in ferromagnets, focusing on a broad class of ferromagnetic materials with magnetic sites connected by rotational symmetry, and compare with fcc Ni. In SrRuO3, the antisymmetric exchange interaction produces a spin canting orthogonal to the easy axis, while in all other cases, spin canting is forbidden. Even when the canted magnetic moment in real space is forbidden, relativistic spin-momentum locking shows sizable contributions in k-space. Using prototypical ferromagnets such as orthorhombic SrRuO3, hexagonal CrTe and CrAs with the NiAs crystal structure, half-Heusler MnPtSb, and fcc Ni, we demonstrate that relativistic spin-momentum locking can generate strong effects in ferromagnets. Subdominant components of centrosymmetric ferro-magnetic materials with magnetic sites connected by rotational symmetry host spin-momentum locking similar to altermagnets, while noncentrosymmetric MnPtSb hosts relativistic p-wave due to the spin-orbit coupling. Fcc Ni shows a more complex behavior with a combination of two spin-momentum locking patterns characteristic of altermagnets. Because ferromagnets typically have larger bandwidths than altermagnets, they provide a promising platform for observing even-wave relativistic spin-momentum locking and associated emergent phenomena. From an application standpoint, relativistic spin-momentum locking governs symmetry-allowed spin Hall currents, spin photocurrents, and other momentum-dependent spin responses in k-space.
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Materials Science

MLIP-MC: A Framework for Adsorption Simulations using Machine-Learned Interatomic Potentials

Connor W. Edwards, Fengxu Yang, Konstantin Stracke et al. (+1 more)

Grand canonical Monte Carlo (GCMC) simulations are essential for screening metal-organic frameworks (MOFs) for gas adsorption, yet their accuracy is limited by underlying interatomic potentials. Universal machine-learned interatomic potentials (MLIPs), trained on diverse chemical datasets, promise zero-shot prediction without system-specific training. We introduce MLIP-MC, an open-source Python framework to conduct GCMC simulations with MLIPs, and use this framework to benchmark a series of universal models, including MACE-MP-0, ORB-v3, and fairchem ODAC, for CO2 adsorption on ZIF-8, ZIF-4, and Mg-MOF-74. All universal models exhibit systematic biases, consistently over- or underestimating adsorption energetics. Crucially, accuracy depends on training data composition: only models trained on MOF-adsorbate interactions achieve reasonable agreement with a density functional theory derived reference. Errors grow linearly with CO2 uptake, reflecting compounding inaccuracies in adsorbate-adsorbate interactions. Our results demonstrate that current universal MLIPs require finetuning for quantitative adsorption predictions and demonstrate the power of MLIP-MC to rapidly test models.
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All authors Connor W. Edwards, Fengxu Yang, Konstantin Stracke, Jack D. Evans

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

Quantitative models for excess carrier diffusion and recombination in STEM-EBIC experiments on semiconductor nanostructures

Tobias Meyer, Christoph Flathmann, David A. Ehrlich et al. (+4 more)

The increased complexity and reduced size of (opto-)electronic devices demands for quantitative descriptions of excess carrier transport and recombination via various mechanisms. In addition, experimental methods capable of resolving carrier dynamics on the nanometer scale are required. In this paper, we present a quantitative model of a confined geometry including recombination at two surfaces, which is very generic for electron beam induced current measurements in a scanning transmission electron microscope - a method which offers atomic scale spatial resolution. The model is based on analytical considerations as well as finite element simulations and underlying assumptions are subjected to an in-depth discussion. Finally, the successfull application to experimental data obtained on the complex oxide SrTi0.995Nb0.005O3 demonstrates the practicality and robustness of the approach, which enables the precise determination of its bulk diffusion length of L = 10.2 +- 0.1 nm.
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All authors Tobias Meyer, Christoph Flathmann, David A. Ehrlich, Patrick Paap-Peretzki, Jonas Lindner, Christian Jooß, Michael Seibt

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

Localized-basis formulation of interacting Hamiltonians in flat topological bands: coherent states and coherent-like states for fractional physics

Nobuyuki Okuma

In topological bands, it is impossible to construct exponentially localized Wannier functions while preserving the symmetries. Instead, in quantum Hall systems, one can define an overcomplete basis of spatially localized coherent states. In this work, we propose a unified framework for understanding the quantum Hall effect and Chern insulators from the perspective of localized bases, by extending the overcomplete basis of coherent states to Chern bands in terms of coherent-like states. Specifically, by representing both coherent states and coherent-like states as wave packets defined on a band, the difference between them can be encoded solely in the functional form of the wave packet in momentum space. Furthermore, for filling factor $\nu=1/3$, we define a local repulsive interaction Hamiltonian based on these bases and discuss properties of its ground states. In particular, by relating this Hamiltonian to previously studied models, we show that in quantum Hall systems it possesses exactly zero-energy ground states with topological degeneracy, thereby confirming that it serves as a model for fractional quantum Hall systems. In addition, we numerically verify that the Hamiltonian possesses topological degeneracy for representative Chern insulator models. An advantage of this formulation is that it allows fractional quantum Hall systems and various fractional Chern insulator systems to be discussed within a unified framework using the same Hamiltonian form. In addition, we discuss that coherent-like states can also be defined in $\mathbb{Z}_2$ topological insulators. Corresponding to the fermionic time-reversal symmetry of the system, Kramers-degenerate coherent-like states can be naturally defined. The localized basis constructed from coherent-like states is expected to be useful for describing strongly correlated topological phases in flat-band systems.
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Materials Science · Cross-listed from physics.optics

Surface defects in carbon-doped hexagonal boron nitride for negative-contrast direct laser writing

Dmitrii Litvinov, Virgil Gavriliuc, Magdalena Grzeszczyk et al. (+5 more)

Radiative defects in hexagonal boron nitride (hBN) are active in a broad spectral range from deep ultraviolet to near-infrared wavelengths. Representatives of these defects act as bright single photon sources, spin-1 systems, and multiproperty atomic-scale sensors. They are predominantly investigated in bulk hBN films, where defects are decoupled from surface and interfacial effects. Here, we demonstrate a novel class of surface defects optically active in the green/yellow visible spectral range, which exhibit photophysical properties distinct from their bulk counterparts. High-power resonant laser illumination quenched the emission from the ensemble of such defects, which was attributed to a light-driven structural reconfiguration. The quenched defects were found to recover their emissive capabilities via a thermal cycling process, revealing an activation energy of 24.5 meV for the structural transition. Alternatively, permanent quenching of the defects was triggered by surface chemistry, involving lithiation-enabled attachment of functional groups. These mechanisms were utilized to realize negative-contrast direct laser writing, designing arbitrary geometric emissive patterns on demand in a microscopic configuration. The surface-active radiative centers in hBN appear particularly attractive for exploring environmental sensitivity, surface science, and coupling to photonic structures or electronic devices by taking unique advantage of the two-dimensional characteristics of the host lattice.
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All authors Dmitrii Litvinov, Virgil Gavriliuc, Magdalena Grzeszczyk, Kristina Vaklinova, Kenji Watanabe, Takashi Taniguchi, Kostya S. Novoselov, Maciej Koperski

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

Ballistic transport in nanodevices based on single-crystalline Cu thin film

Yongjin Cho, Su Jae Kim, Min-Hyoung Jung et al. (+7 more)

In ballistic transport, the movement of charged carriers is essentially unimpeded by scattering events. In this limit, microscopic parameters such as crystal momentum, spin and quantum phases are well conserved, allowing electrons to maintain their quantum coherence over longer distances. Nanoscale materials, like carbon nanotubes, graphene, and nanowires, exhibit ballistic transport. However, their scalability in devices is significantly limited. While deposited metal films offer excellent scalability for nanodevices, achieving ballistic transport in these films poses a challenge due to their short electronic mean free path. Here, we investigated the electronic transport in cross-geometry devices fabricated with 90 nm-thick copper films without grain boundaries. We observed ballistic transport in devices with channel width smaller than 150 nm below 85 K by measuring negative bend resistance. Our findings would open the opportunity for probing intrinsic quantum properties of Cu, and for realizing scalable low-loss signal transmission and high-quality interconnects in semiconductor devices.
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All authors Yongjin Cho, Su Jae Kim, Min-Hyoung Jung, Yousil Lee, Hu Young Jeong, Young-Min Kim, Hu-Jong Lee, Seong-Gon Kim, Se-Young Jeong, Gil-Ho Lee

Materials Science

Anisotropic Core-Shell Swift Heavy Ion Tracks in beta-Ga2O3

Huan He, Jiayu Liang, Shaowei He et al. (+8 more)

Swift heavy ion (SHI) irradiation generates nanoscale ion tracks through intense electronic excitation, yet the microscopic mechanisms governing their morphology and phase stability in low symmetry oxides remain poorly understood. Here, a multiscale atomistic simulation framework is used to investigate the formation and recovery of SHI-induced tracks in monoclinic $\beta$-Ga2O3 over a wide range of electronic energy losses (Se) and crystallographic orientations. A sequence of distinct structural responses is identified with increasing Se: (i) complete lattice recovery at low Se; (ii) recrystallization into a metastable $\gamma$-Ga2O3 phase at intermediate Se; and (iii) the formation of core-shell ion tracks at high Se, consisting of an amorphous core surrounded by a recrystallized $\gamma$-phase shell. Despite the essentially isotropic initial energy deposition, the final ion-track morphology exhibits pronounced crystallographic anisotropy, governed by orientation-dependent recovery dynamics. The superior recrystallization along the [010] direction is attributed to its exceptionally high elastic stiffness. Notably, SHI irradiation perpendicular to the (100) plane induces a more severe structural response at low Se ($\le$ 10 keV/nm), however, at higher Se, it yields a smaller residual ion track compared to the other orientations. The simulated ion-track sizes show excellent quantitative agreement with the available experimental measurements over a wide range of Se values. These findings establish a unified atomic-scale picture of core-shell track formation and anisotropic recovery in $\beta$-Ga2O3.
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All authors Huan He, Jiayu Liang, Shaowei He, Yanwen Zhang, Jiahui Zhang, Ziqi Cai, Tan Shi, Hang Zang, Flyura Djurabekova, Chaohui He, Junlei Zhao

Materials Science

Altermagnetism, ARPES, symmetry, non-relativistic band splitting

Jiayu Liu, Xun Ma, Xinnuo Zhang et al. (+3 more)

Altermagnetism arises from composite real-space and spin-space symmetries, combining zero net magnetization with pronounced momentum-dependent spin splitting. This review highlights the pivotal role of angle-resolved photoemission spectroscopy (ARPES), along with its spin-resolved (SARPES) and circular-dichroism (CD-ARPES) variants, in directly visualizing nonrelativistic band splitting and spin textures in altermagnets. Within the spin-group framework, we distinguish ferromagnetic, antiferromagnetic, and altermagnetic orders and elucidate the symmetry origin of spin polarization. We then systematically review representative systems: the debated d-wave prototype RuO2, layered d-wave altermagnets KV2Se2O and Rb1-delta V2Te2O, and a series of g-wave compounds including MnTe (domain-tunable) and CrSb (topological), together with the noncoplanar antiferromagnet MnTe2 and other emerging candidate platforms. Overall, ARPES has become a key probe for resolving symmetry-driven spin splitting. Future advances in micro/nano-beam and in-situ spectroscopies, combined with strain and domain engineering, heterostructure design, and exploration of broader unconventional magnetic states, are expected to drive the joint evolution of altermagnetism and photoemission spectroscopy, paving the way for spintronic and correlated quantum research.
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All authors Jiayu Liu, Xun Ma, Xinnuo Zhang, Wenchuan Jing, Zhengtai Liu, Dawei Shen

Friday 13 February

Materials Science · Cross-listed from quant-ph

Quantum Algorithm Framework for Phase-Contrast Transmission Electron Microscopy Image Simulation

Sean D. Lam and Roberto dos Reis

We present a quantum algorithmic framework for simulating phase-contrast transmission electron microscopy (CTEM) image formation using a fault-tolerant, gate-based quantum circuit model. The electron wavefield on an $N\times N$ grid is amplitude-encoded into a $2\log_2 N$-qubit register. Free-space propagation and objective-lens aberrations are implemented via two-dimensional quantum Fourier transforms (QFTs) and diagonal phase operators in reciprocal space, while specimen interaction is modeled under the weak phase object approximation (WPOA) as a position-dependent phase grating. We validate projected potentials, contrast transfer function (CTF) behavior, and image contrast trends against classical multislice simulations for MoS$_2$ over experimentally relevant parameters, and provide resource estimates and key assumptions that determine end-to-end runtime. While extracting complete $N\times N$ intensity images requires $O(N^2/\epsilon^2)$ measurements that preclude advantage for full-image reconstruction, the framework enables quantum advantage for tasks requiring Fourier-space queries, global image statistics, or phase-coherent observables inaccessible to classical intensity-only detection. This framework provides a physics-grounded mapping from CTEM theory to quantum circuits and establishes a baseline for extending toward full multislice and inelastic scattering models.
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Materials Science

Eco-Friendly Supercapacitor Architecture Based on Cotton Textile Waste and Biopolymer-Based Electrodes

Luis Torres Quispe, Clemente Luyo Caycho, Javier Quino-Favero et al. (+2 more)

This study presents an eco-friendly and bio-based symmetric supercapacitor using cotton textile waste-derived hydrogels as electrolytes and chitosan-based carbon electrodes as metal-free charge-storage components. Cotton-derived hydrogels were synthesized via an alkaline dissolution-gelation route and modified with ammonium thiocyanate (NH4SCN) to enhance ionic conductivity. The ionic modification increased the hydrogel conductivity from 17.1 to 37.8 mS cm^-1, confirming a nearly twofold improvement in ion transport efficiency. The resulting hydrogel exhibited improved thermal stability, homogeneous ionic transport, and strong polymer-ion interactions confirmed by FTIR and TGA analyses. In a symmetric device, the ion-modified hydrogel enables reduced equivalent series resistance, faster charge-transfer kinetics, and a short time constant (tau = 3.2 s), comparable to commercial energy-storage systems. After 1000 cycles, the device exhibits a 12.3% increase in specific capacitance, confirming stable proof-of-concept operation. Cycling leads to a moderate increase in R_ESR (18 to 22 ohm) and tau (3.2 to 4.1 s), indicating slower charge-ion redistribution. Notably, this R_ESR includes the contribution of the test-cell setup; in compact coin-type configurations, the resistance would be considerably lower. EIS reveals a concurrent rise in interfacial resistive terms, consistent with post-cycling hydrogel darkening and FTIR evidence of Fe-SCN coordination, suggesting that resistance buildup mainly originates from minor Fe-SCN interactions when the expelled liquid reaches the stainless-steel collector, rather than from loss of capacitive functionality. Overall, these results demonstrate the viability of cotton waste-derived hydrogels and chitosan-based electrodes as sustainable components for green energy storage, offering a recyclable and eco-friendly alternative to conventional systems.
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All authors Luis Torres Quispe, Clemente Luyo Caycho, Javier Quino-Favero, Silvia Ponce, Abel Gutarra

Materials Science

Room Temperature RF Sputtering of Mixed Ionic and Electronic Conductor Nd2Ni0.8Cu0.2O4+d films

N. Coppola, M. Paone, H.S. Ur Rehman et al. (+8 more)

Lowering the operating temperature of Solid Oxide Fuel Cells (SOFCs) is essential for improving durability and enabling large scale commercialization. Mixed ionic-electronic conductors (MIECs) of the Ruddlesden-Popper family, such as Nd$2$Ni${1-x}$Cu$x$O${4+\delta}$ (NNCO), offer attractive cathode properties due to their high oxygen transport and favourable defect chemistry. In this work, we investigate the fabrication of Nd$2$Ni${0.8}$Cu${0.2}$O${4+\delta}$ thin films using a room temperature RF sputtering process followed by moderate temperature annealing. To simplify deposition, a single stoichiometric target was employed, despite the compositional challenges posed by elements with different sputtering yields. We examine the effect of sputtering power density on phase formation and film stoichiometry through X-ray diffraction, Rutherford Backscattering Spectrometry, Energy Dispersive X-ray Spectroscopy, and temperature dependent resistivity measurements. Increasing the sputtering power density strongly reduces the presence of spurious phases and promotes stabilization of the desired n=1 Ruddlesden-Popper phase. Films deposited at 230 W (3.1 W cm$^{-2}$) exhibit a predominant NNCO structure, elemental ratios close to nominal composition, and resistivity values consistent with bulk materials. These findings demonstrate that high power sputtering combined with ex situ annealing enables the production of NNCO thin films suitable for SOFC cathodes. The results support the potential of PVD based approaches for scalable fabrication of advanced SOFC components.
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All authors N. Coppola, M. Paone, H.S. Ur Rehman, S. Scarnicci, G. Carapella, A. Guarino, M. Tkalcevic, L. Calcagnile, G. Quarta, A. Galdi, L. Maritato

Materials Science

Tuning Optoelectronic Properties and Photoelectrochemical Performance of e̱ta}-TaON via Vanadium Doping

Mirabbos Hojamberdiev, Ronald Vargas, Lorean Madriz et al. (+7 more)

The application of beta-TaON for solar-driven water splitting is hindered by limitations in phase purity, stoichiometry, crystallinity, visible-light absorption, carrier mobility, and high recombination rates. This study investigates the impact of vanadium doping (0-25 at.% V) on the structural, optoelectronic, and photoelectrochemical properties of beta-TaON using both experimental and density functional theory (DFT) approaches. Phase-pure beta-TaON is retained up to 10 at.% V, beyond which secondary phases (Ta2O5 and VN) form, indicating a threshold of ~10 at.% under the applied synthesis conditions. All samples exhibit a porous microstructure. Increasing vanadium content induces a redshift in the absorption edge, reducing the bandgap from 2.72 eV (undoped) to 2.38 eV at 25 at.% V for the main beta-TaON phase, in agreement with DFT results. X-ray photoelectron spectroscopy confirms substitutional incorporation of V5+ for Ta5+ in the beta-TaON lattice. DFT calculations reveal reduced electron effective mass, enhanced n-type conductivity, and favorable band edge shifts enabling spontaneous overall water splitting at <=10 at.% V. Photoelectrochemical measurements show improved photocurrent and more negative onset potentials for 5-10 at.% V, while higher V doping degrades performance due to phase segregation, which likely increases recombination and hinders interfacial charge transport. Vanadium doping (<=10 at.% V) is an effective strategy for tuning the electronic structure and enhancing the optical properties and photoelectrochemical performance of beta-TaON.
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All authors Mirabbos Hojamberdiev, Ronald Vargas, Lorean Madriz, Dilshod Nematov, Ulugbek Shaislamov, Hajime Wagata, Yuta Kubota, Kunio Yubuta, Katsuya Teshima, Nobuhiro Matsushita

Materials Science

Disorder viscosity correction approach to calculate spinodal temperature and wavelength

Simon Divilov, Hagen Eckert, Nico Hotz et al. (+2 more)

Spinodal decomposition, a key mechanism to microstructure formation in materials, has long posed challenges for predictive modeling, due to the need for parameter-free approaches that accurately capture local energy landscapes. In this work, we propose an approach to predict spinodal behavior by introducing a disorder viscosity correction to bulk free energies computed from finite, small, representative cells. We approximate the energy penalty required to transition into a disordered state to enable the stabilization of locally concave bulk free energy regions - essential for interface formation - while suppressing long-range concentration fluctuations. This approximation circumvents the complexity of full ab initio parameterization of interfacial properties and is well-suited for high-throughput and machine-learning frameworks. Our approach captures the necessary physics underpinning spinodal kinetics, offering a scalable route to predict spinodal regions in compositionally complex and high-entropy materials.
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All authors Simon Divilov, Hagen Eckert, Nico Hotz, Xiomara Campilongo, Stefano Curtarolo

Materials Science

Diamond-to-graphite transformation under hypersonic impact

Abhijit Biswas, Aniket Mote, Rajib Sahu et al. (+19 more)

Diamond to graphite transformation is a complex kinetically driven process which has been studied under various conditions for its fundamental importance. We report the transformation of diamond embedded ceramic matrix composites during hypersonic impact. Diamond particles embedded in cubic boron nitride matrix provide a superhard composite that was subjected to high impact collisions of metal projectiles travelling at speeds reaching Mach 8.45. Our observations suggest that the energy absorption and fracture of the composite is primarily enabled via the phase change of diamond into graphite. Characterization of the impact-fractured composite shows transformed diamond particles and provides details of the shock-induced phase transformation and the nature of diamond-graphite interfaces formed during rapid phase change. The study provides new understanding of phase transformation of diamond under extreme conditions.
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All authors Abhijit Biswas, Aniket Mote, Rajib Sahu, Marcelo Lopes Pereira Junior, Shuo Yang, Sudaice Kazibwe, Jishnu Murukeshan, Raphael Benjamim de Oliveira, Guilherme da Silva Lopes Fabris, Shreyasi Chattopadhyay, Gelu Costin, Jianhua Li, Robert Vajtai, Ching-Wu Chu, Lizhong Lang, Yu Zou, Liangzi Deng, Tobin Filleter, Douglas Soares Galvão, Christian Kübel, Thomas E Lacy Jr, Pulickel M. Ajayan

Materials Science · Cross-listed from physics.optics

Hybrid Femtosecond Laser and Ion-Implantation Processing for Controlled, Deep, High-Efficiency Ablation in Fused Silica

Mario Garcia-Lechuga, Yoann Levy, Irene Solana et al. (+3 more)

Femtosecond laser modification of fused silica enables precise surface tailoring for the fabrication of micro-optical components such as microlenses and diffractive elements. However, the process is governed by laser-matter interactions where the local fluence determines the processing depth, often limiting control over feature geometry and efficiency. Here, we present a hybrid approach combining localized Au implantation (1.8 MeV Au2+ ions) into SiO2 samples with femtosecond laser irradiation (250 fs), effectively tuning the laser-matter interaction and resulting morphology. At both 515 nm and 1030 nm irradiation wavelengths, single-shot femtosecond pulses produce cylindrical craters with sharp edges and flat-bottom profiles. Independently of the fluence, these craters exhibit a constant depth of 550 nm, corresponding to the region of maximum Au concentration. The effect manifests already at moderate fluence (app. 4 J/sq.cm) and yields high ablation efficiency, up to 15 cubic micrometers per microjoule. The hybrid method also works effectively at lower implantation doses that preserve the excellent transmission of fused silica, offering a promising pathway for the high-quality fabrication of flat optical components such as binary phase masks, phase lenses, or fused-silica micromolds.
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All authors Mario Garcia-Lechuga, Yoann Levy, Irene Solana, Fatima Cabello, Maria Dolores Ynsa, Nadezhda M. Bulgakova

Materials Science

Valence-free open nanoparticle superlattices

Binay P. Nayak, Zinnia Mallick, Wenjie Wang et al. (+7 more)

A cornerstone of advanced materials design is establishing a framework for assembling nanoparticle superstructures with tailored symmetries. A longstanding challenge has been assembling diamond-like superstructures for photonic devices. Traditionally, such open superstructures require functionalized nanoparticles with directional or anisotropic interactions, reminiscent of valence bonding in a diamond. Here, we present a robust strategy for assembling valence-free nanoparticles into a broad array of cubic superstructures. By grafting nanoparticles with oppositely charged, end-functionalized water-soluble polymers of adjustable molecular weight, we gain control over electrostatic interactions and conformational constraints. This unified approach yields lattices analogous to rock salt, CsCl, zinc-blende, diamond, and the rare simple cubic phase, with tunable lattice constants. Theoretical models and simulations elucidate the underlying interactions, providing a framework for engineering valence-free nanoparticle superlattices.
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All authors Binay P. Nayak, Zinnia Mallick, Wenjie Wang, Prapti Kakkar, Shan Zhou, Honghu Zhang, Dmytro Nykypanchuk, Surya K. Mallapragada, Alex Travesset, David Vaknin

Materials Science

Unveiling the origin of the capacity fade in MnO$_{2}$ zinc-ion battery cathodes through an analysis of the Mn vacancy formation

Caio M. Miliante, Kevin J. Sanders, Liam J. McGoldrick et al. (+5 more)

Currently explored rechargeable aqueous zinc-ion battery (RAZIB) cathode materials, such as $\alpha$-MnO$_{2}$, suffer from severe capacity fade when cycling at rates appropriate for grid-scale operation. Mn dissolution has been previously identified as the cause of $\alpha$-MnO$_{2}$ cathode degradation during RAZIB cycling, with conflicting evidence being found in support of the proposed Jahn-Teller effect-assisted charge disproportionation reaction as the mechanism behind Mn dissolution. In order to unveil the Mn dissolution mechanism in MnO$_{2}$ cathode cells under RAZIB operation conditions, the energetic feasibility for Mn vacancy formation was probed in both charged (MnO$_{2}$) and discharged (ZnMn$_{2}$O$_{4}$) phases of $\alpha$ and $\lambda$ polymorphs of MnO$_{2}$ using density functional theory. The formation of a Mn vacancy, and consequently the dissolution of Mn as Mn$^{2+}_{(aq)}$, was found to be thermodynamically feasible for the $\alpha$-ZnMn$_{2}$O$_{4}$ phase due to the energetically unfavourable Zn bent coordination formed during the Zn$^{2+}$ intercalation process, indicating that Mn dissolution is promoted by an unstable Zn coordination environment. The theoretical calculations were then corroborated by operando $^{1}$H nuclear magnetic resonance experiments which captured the Mn dissolution occurring throughout the RAZIB discharge, with subsequent electrochemical deposition of the Mn atoms on the electrode during charge. The combined computational and experimental analysis reveals the critical role of defect energetics and coordination environment in driving active material dissolution, and consequently capacity fade, with the proposed mechanism also relevant for understanding cathode degradation in other intercalating ion battery chemistries.
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All authors Caio M. Miliante, Kevin J. Sanders, Liam J. McGoldrick, Nicola Seriani, Brian D. Adams, Gillian R. Goward, Drew Higgins, Oleg Rubel

Materials Science

Physics-Informed Glass-Structure Descriptors for Assessing the Intrinsic Reactivity of Mixed Amorphous-Crystalline Precursors in Alkali-Activated Materials

Zhu Pan, Xinru Li, Yucheng Wang et al. (+2 more)

Rapid and reliable assessment of the intrinsic reactivity of amorphous aluminosilicates is critical for their application in alkali-activated materials (AAMs) and blended cements. Although physics-informed glass-structure descriptors have demonstrated strong structure-reactivity relationships for predominantly amorphous systems, their extension to heterogeneous precursors with mixed crystalline-amorphous phases has been limited. Here, quantitative X-ray diffraction combined with bulk compositional analysis was used to reconstruct the effective amorphous compositions of five fly ashes (FAs) and three ground granulated blast-furnace slags (GGBSs). These compositions served as inputs for molecular dynamics simulations employing a melt-and-quench approach to generate atomic-scale structural models of the glassy phases. Based on these structures, the previously introduced descriptors, i.e., average metal oxygen dissociation energy and average metal oxygen bond strength, were refined to cover a broader compositional space spanning SiO2-Al2O3-TiO2-Fe2O3-CaO-MgO-MnO-Na2O-K2O. The refined descriptors exhibit strong inverse correlations with multiple independent reactivity indicators, including cumulative heat release from isothermal calorimetry, bound water content from thermogravimetric analysis, and compressive strength, for both single precursors and binary FA-GGBS blends activated with NaOH. These results demonstrate that physics-informed glass-structure descriptors can be extended from ideal amorphous systems to heterogeneous mixed-phase precursors and capture relative intrinsic reactivity trends in alkaline solutions. The proposed framework provides a transferable, structure-informed basis for comparative assessment of precursor reactivity that complements experimental testing and may inform precursor screening and mix designs for AAM and blended cement systems.
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All authors Zhu Pan, Xinru Li, Yucheng Wang, Samira Hossain, Kai Gong

Materials Science

Mystery of the 175 cm$^{-1}$ Raman Mode in MnTe Altermagnet

Bishal Thapa, K. D. Belashchenko and Igor I. Mazin

MnTe has recently attracted exceptional attention due to its well-established altermagnetism, prompting a thorough reexamination of its properties. In particular, it was found that a Raman-active excitation at ~175 cm$^{-1}$, routinely assigned to the E2g phonon, is incompatible with this interpretation. It was further hypothesized that this mode is a "leakage", due to symmetry lowering, of an otherwise forbidden phonon. Here, using first-principles calculations, we decisively rule out this hypothesis and propose an alternative interpretation that the "mystery mode" is an electronic excitation, i.e., a plasmon, enabled by hole self-doping. The resolution of this mystery will require additional experiments and shed new light on the nature of electronic transport in MnTe.
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Materials Science

Negative thermal expansion in ice I polytypes

Leonardo del Rosso, A. Dominic Fortes, Daniele Colognesi et al. (+4 more)

The fundamental properties of ice have always attracted a lot of interest due to omnipresence of ice in many different natural contexts. Since cubic ice recently become experimentally accessible from a low-density gas hydrate precursor [1, 2], it has been possible to measure its density as a function of temperature in the whole thermodynamic range of metastability. We found strong analogies with respect to the other ice I polytype, i.e., hexagonal ice Ih [3], including the presence of a negative thermal expansion behavior at low temperature. Based on these results, a new enthalpy calculation quantifies the metastable nature of the cubic form and, consequently its inaccessibility from a "normal" ice Ih precursor.
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All authors Leonardo del Rosso, A. Dominic Fortes, Daniele Colognesi, Alberto Santonocito, Francesco Grazzi, Selene Berni, Milva Celli

Materials Science

Quantitative Photoemission Predictions of Semiconducting Photocathodes from Many-Body Ab Initio Theory

Richard Schier, Chen Wang, Jonas Dube et al. (+4 more)

The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a many-body extension of the three-step photoemission model for semiconducting photocathodes, directly integrating the $GW$ approximation and the solution of the Bethe-Salpeter equation on top of density functional theory (DFT). This approach overcomes the intrinsic limitations of standard DFT by explicitly accounting for quasiparticle and excitonic effects in the photoexcitation process. The quantum efficiency (QE) is evaluated by combining the ab initio absorption with an emission probability derived as an exciton-weighted average. We validate this model on representative alkali antimonides and demonstrate that a qualitative many-body description successfully captures complex spectral features that empirical models fail to reproduce. Furthermore, by incorporating macroscopic optical effects such as thin-film interference and polarization via Fresnel post-processing, we achieve quantitative agreement with experimental QE values without any adjustment. Minor discrepancies near the photoemission threshold are attributed to the idealized surface barrier adopted in the model and impurity effects in the samples, highlighting specific directions for future refinements. This work establishes a robust, parameter-free ab initio tool that bridges microscopic electronic correlation with macroscopic observables, providing a critical pathway for the rational design of next-generation electron sources.
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All authors Richard Schier, Chen Wang, Jonas Dube, Julius Kühn, Alice Galdi, Thorsten Kamps, Caterina Cocchi

Materials Science

A molecular-spin photovoltaic device

Xiangnan Sun, Saül Vélez, Ainhoa Atxabal et al. (+6 more)

We fabricated a C60-based molecular spin photovoltaic device that integrated a photovoltaic response with the spin transport across the molecular layer. The photovoltaic response can be modified under the application of a small magnetic field, with a magnetophotovoltage of up to 5% at room temperature. Device functionalities include a magnetic current inverter and the presence of diverging magnetocurrent at certain illumination levels that could be useful for sensing. Completely spin-polarized currents could be created by balancing the external partially spin polarized injection with the photogenerated carriers.
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All authors Xiangnan Sun, Saül Vélez, Ainhoa Atxabal, Amilcar Bedoya-Pinto, Subir Parui, Xiangwei Zhu, Roger Llopis, Fèlix Casanova, Luis E. Hueso

Materials Science

High-Tc Superconductivity in Functionalized Out-of-Plane Ordered Double Transition Metal MXenes

Mohammad Keivanloo, Fateme Dinmohammad, Shashi B. Mishra et al. (+10 more)

Two-dimensional (2D) superconductors attracted growing interest in condensed-matter physics research. In this work, we explore the superconducting properties of surface-functionalized, out-of-plane ordered double transition-metal MXenes (o-MXenes), which exhibit distinctive structural and electronic characteristics. Using first-principles calculations, we investigate the effects of electronic structure, electron-phonon coupling (EPC), anharmonicity, and anisotropy effect in superconductivity properties of o-MXenes. We examine a wide range of o-MXene systems, M$_{2}$M$^\prime$X$_{2}$T$_{2}$ (M = Mo, W; M$^\prime$ = Sc, Ti, V, Mo, Zr, Nb, Ta; X = C, N), functionalized with F, O, Cl, and H groups. Out of 128 candidates, 32 compounds are found to be mechanically, dynamically, and thermodynamically stable, exhibiting superconducting transition temperatures (T$_{c}$) from 0.1 K to 52 K. Notably, the Mo$_{2}$ScN$_{2}$O$_{2}$ compound achieves the highest T$_{c}$ of 52 K, with a superconducting gap of $\sim$10 meV. Solving the anisotropic Eliashberg equation reveals that Mo$_{2}$ScN$_{2}$O$_{2}$ is an anisotropic two-gap superconductor, and incorporating anharmonic effects decreases its T$_{c}$ slightly. We further analyze flat-band-induced EPC enhancement and present EPC matrix elements as functions of phonon wavevector q for distinct vibrational modes that show anharmonic behavior of these materials.
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All authors Mohammad Keivanloo, Fateme Dinmohammad, Shashi B. Mishra, Mohammad Sandoghchi, Mohammad Javad Arshia, Mitsuaki Kawamura, Elena R. Margine, Muhammad Haris Mahyuddin, Hannes Raebiger, Reza Pamungkas Putra Sukanli, Kenta Hongo, Ryo Maezono, Mohammad Khazaei

Materials Science

Molecular Beam Epitaxy of Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N Nanowires: Towards Group-III Nitride Piezoelectric Nanogenerators with Enhanced Response

Adriano Notarangelo, Rudeesun Songmuang, Mostafa Saleh et al. (+10 more)

We study the molecular beam epitaxy of self-assembled Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N nanowires on conductive TiN layers and demonstrate their application in piezoelectric nanogenerators. Wurtzite Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N nanowires with uniform Sc incorporation are grown across a wide composition range (0<x<0.35). At substrate temperatures below 700 $^\circ{}$C, these nanowires exhibit an inversely tapered morphology, whereas higher temperatures favor the nucleation of additional branches due to a phase separation of Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N into wurtzite AlN and rock-salt ScN. Phase-pure Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N nanowires are integrated into vertical nanogenerators, where the metallic TiN substrate serves as bottom electrode. The fabricated polymer-nanowire composite devices achieve effective piezoelectric charge coefficients of up to 8.5 pC N$^{-1}$ at x=0.32, thus exceeding the piezoelectric response of bulk AlN by nearly a factor of two. Although the charge response remains lower compared to Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N thin films, the reduced effective dielectric permittivity of the nanowire-polymer composites compensates the reduction in piezoelectric charge coefficient, eventually yielding a higher voltage response and comparable energy harvesting efficiency. Finally, effective medium modeling reveals that the device architecture is the primary factor limiting performance, providing general design principles for highly efficient nanowire-based piezoelectric energy harvesters.
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All authors Adriano Notarangelo, Rudeesun Songmuang, Mostafa Saleh, Natthawadi Buatip, Ileana Florea, Philippe Vennéguès, Aidan F. Campbell, Hans Tornatzky, Jonas Lähnemann, Thomas Auzelle, Lutz Geelhaar, Oliver Brandt, Philipp M. John

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

Electrostatic edge effects versus edge doping in graphene nanoribbons: a scanning gate microscopy and modelling study

Colm Durkan, Xiao Liu and Ed Saunders

The charge neutrality point (CNP) of graphene nanoribbons (GNRs) patterned by oxygen plasma etching moves towards zero as the ribbon narrows and, on 300 nm SiO2, changes sign below a crossover width of ~ 50 nm: an observation previously attributed to n-type edges surrounding a p-type bulk. We test this edge-doping hypothesis in three ways. First, finite element modelling of complete GNR transistors with uniform doping shows that fringing of the gate field at the edges reproduces the trend of the measured CNP with width down to ~ 50nm without any edge doping, while producing a bias-dependent inversion of the carrier type at the edges that mimics n-type edges in scanned-probe measurements. Second, fitting the CNP of ribbons on 90 nm and 300 nm SiO2 with the gate capacitance of a finite strip, which fixes the electrostatic contribution with no adjustable parameter other than the bulk doping, shows that fringing accounts for most of the width dependence and isolates the remainder as an edge charge. This is acceptor-like (0.24 e/nm per edge) in the present ribbons, which therefore have no n-type edges, and donor-like but small in devices on 300 nm SiO2; no single edge-charge, field-coupled or contact-doping mechanism describes both. Third, scanning gate microscopy finds no edge contrast of the sign expected for n-type edges. The width dependence of the CNP is therefore predominantly electrostatic, and n-type edges are not an intrinsic consequence of oxygen-plasma etching. A design map shows that fringing dominates the width dependence whenever the gate dielectric is thicker than 30-50 nm, whereas in scaled high-K transistors, edge charge dominates and would shift the threshold voltage of a 10 nm ribbon by ~ 0.1-0.15 V. Fitting the CNP versus width with the strip capacitance provides a simple test for edge doping in any gated two-dimensional nanostructure
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