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Physics Condensed Matter Materials Science

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Tuesday 25 November

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

Spin current symmetries generated by GdFeCo ferrimagnet across its magnetisation compensation temperature

Héloïse Damas, Michel Hehn, Juan-Carlos Rojás-Sanchez et al. (+1 more)

Ferrimagnets, composed of antiferromagnetically coupled magnetic sublattices whose net magnetisation can be tuned by temperature, offer a unique platform for probing the symmetry of the spin currents they generate and for identifying the sublattice contributions to these currents. Here, we investigate the spin current symmetries produced by GdFeCo ferrimagnet at a fixed concentration and across a broad temperature range, including the magnetisation compensation point. Using complementary techniques based on spin-torque ferromagnetic resonance spectroscopy, we separate the contributions of the spin Hall effect (SHE) and the spin anomalous Hall effect (SAHE). We show that the torques arising from both mechanisms retain their sign across the magnetisation compensation temperature, and that the SAHE-driven damping-like torque has the opposite sign to the SHE-driven term. We suggest that both effects originates from distinct electronic subsystems: the SHE emerging from Gd 5d electrons, and the SAHE from FeCo 3d electrons. Consequently, the SHE sign remains insensitive to the magnetisation state, whereas the SAHE sign does not invert at compensation, reproducing our observations. Together, these insights clarify the interplay between sublattices in ferrimagnetic spin transport and highlight the potential of ferrimagnetic spin currents to generate spin torques in adjacent layers or within the ferrimagnet itself.
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All authors Héloïse Damas, Michel Hehn, Juan-Carlos Rojás-Sanchez, Sébastien Petit-Watelot

Materials Science · Cross-listed from cs.LG

PRISM: Periodic Representation with multIscale and Similarity graph Modelling for enhanced crystal structure property prediction

Àlex Solé, Albert Mosella-Montoro, Joan Cardona et al. (+4 more)

Crystal structures are characterised by repeating atomic patterns within unit cells across three-dimensional space, posing unique challenges for graph-based representation learning. Current methods often overlook essential periodic boundary conditions and multiscale interactions inherent to crystalline structures. In this paper, we introduce PRISM, a graph neural network framework that explicitly integrates multiscale representations and periodic feature encoding by employing a set of expert modules, each specialised in encoding distinct structural and chemical aspects of periodic systems. Extensive experiments across crystal structure-based benchmarks demonstrate that PRISM improves state-of-the-art predictive accuracy, significantly enhancing crystal property prediction.
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All authors Àlex Solé, Albert Mosella-Montoro, Joan Cardona, Daniel Aravena, Silvia Gómez-Coca, Eliseo Ruiz, Javier Ruiz-Hidalgo

Materials Science

Signatures of coherent phonon transport in frequency dependent lattice thermal conductivity

{\DJ}or{\dj}e Dangić

Thermal transport in highly anharmonic, amorphous, or alloyed materials often deviates from the predictions of conventional phonon-based models. First-principles approaches have introduced a coherent contribution to account for these deviations and to explain ultra-low lattice thermal conductivity, but direct experimental evidence for this mechanism remains elusive. Here, we propose that the frequency-dependent lattice thermal conductivity, $\kappa(\nu)$, provides a direct signature of coherent transport. Specifically, we show that peaks in $\kappa(\nu)$ arise from the frequency nesting of modes with identical wave vectors. Applying this approach to CuCl, we identify clear signatures of coherent transport in its dynamical lattice thermal conductivity. We revisit the interpretation of thermoreflectance experiments and argue that the conventional understanding breaks down in strongly anharmonic crystals, alloys, and amorphous materials. Finally, we discuss experimental pathways to measure $\kappa(\nu)$, offering a new route to verify coherent contributions in thermal transport.
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Materials Science

Influence of temperature, initial grain-boundary bubble density and grain structure on fission gas behaviour in UO$_2$: a 3D hybrid multiscale study

Sourav Chatterjee, Md. Ali Muntaha, Sophie Blondel et al. (+3 more)

Fission gas swelling and release in UO$_2$ are governed by the coupled evolution of intragranular clusters and bubbles, migrating grain boundaries (GBs), triple junctions (TJs), and their eventual connection to a free surface (FS). We extend a hybrid multiscale framework that couples cluster dynamics (Xolotl) with a phase-field model (MARMOT) to large 3D polycrystals with heterogeneous GB and surface diffusion and evolving GB networks. We simulate 10- and 100-grain UO$_2$ microstructures at 1200 and 1600 K, with and without a FS, to interrogate bubble growth, coalescence, GB/TJ coverage, gas arrival at interfaces, and fission gas release (FGR). At 1200 K, both GB mobility and gas transport are low, yielding negligible bubble and GB evolution. At 1600 K, intergranular bubbles rapidly become lenticular and coalesce into networks while unpinned GBs migrate; fewer initial bubbles reduce coalescence but enhance GB migration due to less pinning and produce spikes in interfacial gas arrival rate due to GB sweeping. Bubble density versus mean projected area agrees with White's (2004) coalescence trend and remains on the left side of the analytical curve, in contrast to several prior simulations, likely due to the inclusion of GB migration. In domains with a FS, early release is rapid and bubbles near the FS collapse to form a denuded zone, suppressing local network connectivity; GB coverage rises and approaches but does not exceed 50%. TJ coverage remains low without preferential nucleation at TJs. To our knowledge, these are the first large-scale 3D mesoscale simulations of intergranular fission gas behavior that provide mechanistic insight and quantitative metrics to inform engineering-scale FGR models.
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All authors Sourav Chatterjee, Md. Ali Muntaha, Sophie Blondel, David Andersson, Brian D. Wirth, Michael R. Tonks

Materials Science

Predicting Friction under Vastly Different Lubrication Scenarios

Yulong Li, Peter Gumbsch and Christian Greiner

Friction is ubiquitous in daily life, from nanoscale machines to large engineering components. By probing the intricate interplay between system parameters and frictional behavior, scientists seek to unveil the underlying mechanisms that enable prediction and control of friction – an essential step toward carbon neutrality. Yet, reproducing frictional behavior in experiments is notoriously difficult. Here, we show that this challenge stems from the extreme sensitivity of tribological systems to tiny variations, e.g. in surface topography, typically presumed well-controlled. Even after meticulous surface preparation to semiconductor-industry standards and curtailing misalignment-induced oscillations, subtle variations remain and interact. In turn, such minute initial differences lead to statistically significant variations in friction and wear, giving rise to system-level chaotic behavior. Yet, by leveraging mid-scale features of surface topography and misalignment-induced oscillations – information often filtered out or overlooked – we established a model that accurately predicts high-friction regions under vastly different lubrication scenarios, with its performance further enhanced by machine learning.
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Materials Science

Resistive switching and long-range filaments in metal/DMSO liquid systems for three-dimensional, multi-terminal connection schemes with on demand dynamic reconfigurability

Roshani Madurawala, Kerstin Meurisch, Louis Joswig et al. (+5 more)

The human brain, with its energy-efficient and massively parallel architecture seamlessly integrates memory and computation. Its topology and functionality serve as the inspiration for the field of neuromorphic computing. Realizing brain-like hardware requires the integration of fundamental properties such as synaptic plasticity, self-organization, hierarchical and modular structures, as well as three-dimensional connectivity. Current challenges lie in developing liquid based neuromorphic material systems with facile fabrication, three-dimensional processing, and brain-like conductivity. This work presents ionotronic systems - i.e., systems that incorporate the movement of both electrons and ions - to obtain dynamically reconfigurable conductive filaments. Our method employs an electrolyte where an anode reservoir produces ions in-situ, enabling electrode-dependent tunability and sustained operation without ion depletion. This manuscript presents four ionotronic systems. Each system grows brain inspired three-dimensional wires contacting two or more electrodes exhibiting resistive switching at connection on a micrometer scale as well as a nanometer scale, demonstrating hierarchical organization and functionality. Furthermore, these conducting filaments are capable of being disrupted by an external electric field or dissolved over time in the ionotronic system, emulating blooming and pruning aspects of plasticity.
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All authors Roshani Madurawala, Kerstin Meurisch, Louis Joswig, Anna Lina Wyschkon, Maik-Ivo Terasa, Sören Kaps, Alexander Vahl, Rainer Adelung

Materials Science

Excitonic optical interface for GHz-THz collective excitations in a van der Waals magnet

Sophie Bork, Richard Leven, Vincent Wirsdörfer et al. (+9 more)

Collective spin and lattice excitations in quantum materials span energy scales from GHz to THz, yet establishing a unified optical interface for these modes remains a central challenge. Here we show that excitonic resonances in the van der Waals antiferromagnet CrSBr provide a broadband optical interface for such excitations. Using femtosecond broadband transient reflectivity, we resolve coherent GHz magnon and THz phonon modes that modulate the dielectric response over a wide spectral range. Despite their distinct microscopic origin and frequency scales, both excitations give rise to the same emergent optical signature: a resonance at 1.46 eV that is absent in steady-state spectra and exhibits a characteristic {\pi}-phase inversion, identifying it as a discrete excitonic transition. We attribute this behaviour to boson-driven modulation of the dielectric response, which transiently transfers spectral weight from a nominally dark exciton into an observable channel without requiring a finite equilibrium oscillator strength. Supported by many-body calculations, we assign this feature to a higher-energy exciton with distinct momentum and orbital character and strongly suppressed optical matrix elements. These results establish excitonic resonances in van der Waals magnets as a platform for interfacing collective excitations across GHz, THz and optical frequency scales.
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All authors Sophie Bork, Richard Leven, Vincent Wirsdörfer, Alessandro Ferretti, Rafael R. Rojas-Lopez, Mattia Benini, David Maximilian Janas, Umut Parlak, Alberto Brambilla, Alexey V. Scherbakov, Swagata Acharya, Mirko Cinchetti

Materials Science

Drastic reduction of the slow scintillation component in highly luminescent Ce3+ and Mg2+ doped Lu2.5Gd0.5Ga2Al3O12 garnet powders

Lenka Prouzová Procházková, Eliška MÜllerová, Jan Bárta et al. (+4 more)

This paper deals with the photochemical preparation of nanomaterials with garnet structure. Ce3+ and Mg2+ doped Lu2.5Gd0.5Ga2Al3O12 powders were prepared by using UV irradiation of aqueous solutions with low-pressure mercury lamps and subsequent calcination of the solid products. The synthesis was optimized and gives access to a range of doping which is very hard to achieve with single crystal growth from melt. The effect of Ce and Mg concentration on the structural and luminescence properties was studied. Garnets were analyzed using X-ray fluorescence (XRF) and X-ray powder diffraction (XRPD) and their luminescence properties under optical and X-ray photon excitations were investigated. XRF and XRD show that the samples are sufficiently chemically pure and phase-pure and their elemental composition corresponds with expectations. Laser-induced breakdown spectroscopy confirmed that Mg concentrations in Mg-codoped samples are slightly lower than the nominal. Luminescence spectra show typical emission maxima of 5d-4f Ce3+ transition and 4f-4f Gd3+ transition. The effects of the concentration of Ce3+ and Mg2+ on the RL intensity, light yields and decays were observed.
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All authors Lenka Prouzová Procházková, Eliška MÜllerová, Jan Bárta, Estelle Homeyer, Alena Zavadilová, Christophe Dujardin, Václav čuba

Materials Science

High-pressure melting and elastic behavior of vanadium and niobium based on ab initio and machine learning molecular dynamics

Hao Wang, Dan Wang, Long Hao et al. (+2 more)

Under high pressure, the group-VB transition metals vanadium (V) and niobium (Nb) exhibit simple crystal structures but complex physical behaviors, such as anomalous compression-induced softening and heating-induced hardening (CISHIH). Meanwhile, the impact of lattice thermal expansion-induced softening at elevated temperatures on HIH is yet to be investigated. Therefore, this study utilized ab initio (AIMD) and machine learning molecular dynamics (MLMD) to investigate the melting and abnormal mechanical softening-hardening behaviors of V and Nb under high pressure. Simulations reveal that the high-temperature Pnma phase of Nb reported in previous experimental studies is highly susceptible to mechanical instability and reverts to the body-centered cubic (BCC) phase. This discovery prompted a revised determination of the high-pressure melting line of Nb. The melting temperature of Nb significantly exceeds the existing theoretical and experimental estimate compared with that of V. AIMD simulations demonstrate that atomic thermal displacements have a greater influence on the HIH of V and Nb than pure electron temperature effects. In addition, the temperature-dependent anomalous elastic properties of V and Nb were investigated within a pressure range of 0-250 GPa using MLMD. The mechanical properties of V and Nb transitioned from HIH to heating-induced softening, elucidating the competition between thermal-expansion-induced softening and HIH. This study advances fundamental understanding of V and Nb physics, providing crucial theoretical foundations for establishing accurate equations of state and constitutive models for these metals.
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All authors Hao Wang, Dan Wang, Long Hao, Jun Li, Hua Y. Geng

Materials Science

Structural evolution of iron oxides melts at Earth's outer-core pressures

Céline Crépisson, Mila Fitzgerald, Domenic Peake et al. (+32 more)

Oxygen and other light elements comprise up to 5 wt% of the Earth's outer-core, and may significantly influence its physical properties and the operation of the geodynamo. Here we report in situ x-ray diffraction measurements of Fe, Fe + 4.5 FeO (atomic proportion), and Fe2O3 melts at 177-438 GPa, achieved using laser-driven shock compression at an x-ray free-electron laser. The melts exhibit Fe-O coordination numbers between 4.0(0.4) and 4.5(0.4), indicating predominantly four-fold coordination environments. These coordination states are significantly smaller than those of Fe-bearing lower-mantle phases such as bridgmanite and ferropericlase. Shorter Fe-Fe interatomic distances in compressed iron oxide melts drive the denser packing relative to ambient melts, while the structural differences between Fe + 4.5 FeO and Fe2O3 melts under shock indicate that the oxidation state modulates oxygen solubility in liquid Fe. At around 177 GPa (380 km below the core-mantle boundary), Fe2O3 melts exhibit higher Fe-O coordination, suggesting that local variations in oxygen content could contribute to the stratification in the uppermost outer-core inferred from seismological and geomagnetic observations.
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All authors Céline Crépisson, Mila Fitzgerald, Domenic Peake, Patrick Heighway, Thomas Stevens, Adrien Descamps, David McGonegle, Alexis Amouretti, Karim K. Alaa El-Din, Michal Andrzejewski, Sam Azadi, Erik Brambrink, Carolina Camarda, David A. Chin, Samuele Di Dio Cafiso, Ana Coutinho Dutra, Hauke Höppner, Kohdai Yamamoto, Zuzana Konôpkovà, Motoaki Nakatsutsumi, Norimasa Ozaki, Danae N. Polsin, Jan-Patrick Schwinkendorf, Georgiy Shoulga, Cornelius Strohm, Minxue Tang, Harry Taylor, Monika Toncian, Yizhen Wang, Jin Yao, Gianluca Gregori, Justin S. Wark, Karen Appel, Marion Harmand, Sam M. Vinko

Materials Science

Photoluminescence Quenching in WSe$_2$ via p-Doping Induced by Functionalized Rylene Dyes

Ana M. Valencia, Theresa Kuechle, Maximiliam Tomoscheit et al. (+6 more)

Hybrid heterostructures combining transition metal dichalcogenides (TMDs) with light-harvesting dyes are promising materials for next-generation optoelectronics. Yet, controlling and understanding interfacial charge transfer mechanisms in these complex systems remains a major challenge. Here, we investigate the microscopic origin of photoluminescence (PL) quenching in $\text{WSe}_2$ functionalized with a novel, strongly electron-deficient perylene monoimide dye, $\text{CN}_4\text{PMI}$. Experimentally, the hybridization induces a $\sim$97% PL quenching in $\text{WSe}_2$, confirming substantial static charge transfer and increased $p$-doping from the dye. To isolate the dominant electronic mechanism, we investigate from first principles various interface morphologies, including differing molecular orientations and layer thicknesses. Our density-functional theory results confirm that $\text{CN}_4\text{PMI}$ acts as a strong electron acceptor, inducing $p$-doping and forming a type-II level alignment with all considered configurations, giving rise to a small or vanishing band gap. Based on these findings, we attribute the observed PL suppression in $\text{WSe}_2$ to these strong electronic interactions with the dye. Our study provides a clear and validated strategy for tailoring the electronic structure of TMDs through targeted, electron-deficient organic functionalization.
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All authors Ana M. Valencia, Theresa Kuechle, Maximiliam Tomoscheit, Sarah Jasmin Finkelmeyer, Olga Utismenko, Kalina Peneva, Martin Presselt, Giancarlo Soavi, Caterina Cocchi

Materials Science

Unusual Thermally Induced Blueshift and Emission Amplification of Mn2+ ions Enable Filter-Free Luminescent Thermal Imaging

Y. Abe, M. Szymczak, J. Zeler et al. (+1 more)

The shift from point-based thermal sensing to filter-free thermal imaging requires luminescent thermometers that exhibit pronounced and thermally driven spectral changes within spectral regions matching the sensitivity profiles of the R, G, and B channels of a digital camera. In this work, we introduce such a system, enabled by the synergistic interplay between (i) thermal redistribution among the vibronic components of the 4T1 excited state of Mn2+ ions and (ii) thermally assisted population of this state via optical trap sites. These combined processes result in a simultaneous thermal enhancement and blueshift of the Mn2+ emission band associated with the 4T1 -> 6A1 electronic transition. Consequently, the emission intensity recorded in the G channel increases with temperature, while the luminescence signals detected in the B channel exhibit a corresponding decrease. As demonstrated, Ca19Zn2(PO4)14:Mn2+, Ce3+ supports not only sensitive filter-free thermal imaging, but also two additional ratiometric readout schemes: one based on the intensity ratio of Ce3+ and Mn2+ emissions, and another based on two distinct spectral regions of the Mn2+ emission band, yielding maximum relative sensitivities of 0.42% K^-1 and 2.7% K^-1, respectively. This approach introduces a unique thermometric strategy that enables simple, robust, and cost-effective two-dimensional thermal imaging without the need for optical filters or specialized instrumentation.
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All authors Y. Abe, M. Szymczak, J. Zeler, L. Marciniak

Materials Science

Phase Field Study of Exchange Coupling of Hard/Soft Ferrite on Magnetic Permeability

Xinyu Xu, Wenqin Yue, Yueli Yu et al. (+2 more)

Effective modulation of magnetic permeability plays a vital role in the development of high-performance inductors. Here, phase-field simulations of hard/soft ferrite composites (BaM/NiZn) clarify how exchange coupling and microstructure impact magnetic permeability. We show that particle size, volume fraction, and orientation of the hard phase can effectively control the transition from collinear to non-collinear coupling, with a critical exchange size r_cr approximately 12 nm. Increasing the hard-phase fraction deepens the anisotropy energy well and monotonically suppresses permeability. In contrast, rotating the BaM easy axis to 90 degrees relative to the applied field produces a strong enhancement: at a 10 nm radius and eta = 0.1 volume fraction, the effective permeability can be more than 30 times larger than in the parallel configuration and then saturates for larger particles. This study establishes a microstructure-permeability-based physical framework for designing hard/soft magnetic composite systems.
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All authors Xinyu Xu, Wenqin Yue, Yueli Yu, Yongke Yan, Liwei D. Geng

Materials Science

Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants

Valeria Rios-Vargas, Ezekiel Oyeniyi, Xuecheng Shao et al. (+4 more)

Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization strategies for OF-DFT calculations. From the analysis arises a proposed pseudization method which involves constructing local pseudopotentials by targeting existing Kohn-Sham DFT pseudopotentials through an optimized effective potential procedure. We produce four distinct sets of local pseudopotentials and evaluate their accuracy and transferability on the transition metal elements. Our results indicate a substantial improvement over previously available pseudopotentials. Although current OF-DFT functionals still only reach a qualitative accuracy for transition metals, our newly developed pseudopotentials provide a rigorous framework for further methodological advancements.
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All authors Valeria Rios-Vargas, Ezekiel Oyeniyi, Xuecheng Shao, Wala Fathelrahman Ibrahim Elsayed, Sunday Joseph Ogenyi, Alex Okello, Michele Pavanello

Materials Science

Water induced bandgap engineering in nanoribbons of hexagonal boron nitride

Chen Chen, Yang Hang, Hui Shan Wang et al. (+13 more)

Different from hexagonal boron nitride (hBN) sheets, the bandgap of hBN nanoribbons (BNNRs) can be changed by spatial/electrostatic confinement. It has been predicted that a transverse electric field can narrow the bandgap and even cause an insulator-metal transition in BNNRs. However, experimentally introducing an overhigh electric field across the BNNR remains challenging. Here, we theoretically and experimentally demonstrate that water adsorption greatly reduces bandgap of zigzag oriented BNNRs (zBNNRs). Ab initio calculations show that water adsorbed beside the BNNR induces a transverse equivalent electric field of over 2 V/nm thereby reducing its bandgap. Field effect transistors were successfully fabricated from zBNNRs with different widths. The conductance of zBNNRs with adsorbates of water could be tuned over 3 orders in magnitude via electrical field modulation at room temperature. Furthermore, photocurrent response measurements were taken to determine the optical bandgap in zBNNR. Wider zBNNRs exhibit a bandgap down to 1.17 eV. This study yields fundamental insights in new routes toward realizing electronic/optoelectronic devices and circuits based on hexagonal boron nitride.
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All authors Chen Chen, Yang Hang, Hui Shan Wang, Yang Wang, Xiujun Wang, Chengxin Jiang, Yu Feng, Chenxi Liu, Eli Janzen, James H. Edgar, Zhipeng Wei, Wanlin Guo, Weida Hu, Zhuhua Zhang, Haomin Wang, Xiaoming Xie

Materials Science

Metastable Multi-centered Polarons in BiVO$_{4}$

Seyeon Park, Yajing Zhang, Michele Reticcioli et al. (+2 more)

Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of functional materials. In nanostructured BiVO$_{4}$, polaron formation and dynamics govern photocatalytic efficiency and charge transport, yet the microscopic nature remains not fully resolved. Here, using first-principles calculations, we report the formation of multi-centered polarons, in contrast to the more common single-centered states. Moreover, electron polarons exhibit pronounced anisotropy compared to the isotropic hole counterpart, reflecting a distinct character in charge-lattice coupling. These theoretical insights offer a direct interpretation of optical and spectroscopic experiments, providing strong evidence of anisotropic multi-centered polaronic behavior in BiVO$_{4}$. The presence of multiple in-gap states, especially from multi-centered polarons, introduces new channels for charge transport and recombination, possibly offering opportunities to control carrier dynamics in nanoscale photocatalytic and optoelectronic devices.
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All authors Seyeon Park, Yajing Zhang, Michele Reticcioli, Cesare Franchini, Bongjae Kim

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

Pronounced scale-dependent charge carrier density in graphene quantum Hall devices

Ziqiang Kong, Yu Feng, Han Gao et al. (+19 more)

The miniaturization of quantum Hall resistance standards (QHRS) using epitaxial graphene on silicon carbide necessitates understanding how device dimensions impact performance. This study reveals a pronounced scale-dependent carrier density in graphene Hall devices: under electron doping, carrier density decreases with increasing channel width (Wd), while the opposite occurs under hole doping. This phenomenon, most significant for Wd less than 400 um, directly influences the onset of magnetic field required for quantization. Fermi velocity measurements and angle-resolved photoemission spectroscopy (ARPES) analysis indicate that band structure modifications and electron-electron interactions underlie this size dependence. Utilizing machine learning with limited data, we optimized the device geometry, identifying a channel width of ~360 um as the optimal balance between resistance uncertainty and on-chip integration density. This work provides key insights for designing high-performance, miniaturized graphene-based QHRS arrays.
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All authors Ziqiang Kong, Yu Feng, Han Gao, Ru Sun, Jian Feng, Chengxin Jiang, Chenxi Liu, Huishan Wang, Yu Zhang, Junchi Song, Xuanzheng Hao, Ziceng Zhang, Yuteng Ma, Shengda Gao, Ren Zhu, Qandeel Noor, Ghulam Ali, Yumeng Yang, Guanghui Yu, Shujie Tang, Zhongkai Liu, Haomin Wang

Materials Science

Robust coherent phonon mode at GaP/Si(001) heterointerface

Kunie Ishioka, Gerson Mette, Steven Youngkin et al. (+5 more)

Lattice-matched GaP layers without extended defects can be grown on Si(001) substrate via a two-step growth procedure, consisting of low-temperature nucleation followed by high-temperature overgrowth. A transient reflectivity experiment on a thin, low-temperature nucleation layer discovered a previously unknown phonon mode at 2 THz upon below-bandgap optical excitation (Adv. Mater. Interfaces 2025, 2400573). Here we examine the influence of the two-step growth process on the ultrafast carrier and phonon dynamics of the GaP/Si interface. We find that the discrete electronic state, which governed the interfacial carrier dynamics of the thin nucleation layer, becomes suppressed when a thicker layer is formed by high-temperature overgrowth. The coherent 2-THz oscillation is observed also in the high-temperature overgrown structures, at the constant frequency regardless of the GaP layer thickness. Its resonance behavior closely follows that of the carrier dynamics at the respective growth stage. This supports its assignment to a phonon mode generated at the heterointerface and strongly coupled to the interfacial carriers. The phonon amplitude exhibits a non-monotonic dependence on the GaP layer thickness, and its optical polarization-dependence is qualitatively altered by the high-temperature overgrowth, neither of which is accounted for by the carrier-phonon coupling alone. Our results demonstrate that the 2-THz interfacial phonon mode is robust against high-temperature overgrowth, while its amplitude is determined by both coupling to interfacial electronic transitions and atomic-scale structural reorganization at the interface.
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All authors Kunie Ishioka, Gerson Mette, Steven Youngkin, Andreas Beyer, Wolfgang Stolz, Kerstin Volz, Christopher J. Stanton, Ulrich Höfer

Materials Science

Exciton collective modes in a bilayer of axion insulator $\text{MnBi}_2 \text{Te}_4$

Olivia Liebman, Jonathan B. Curtis, Emily Been et al. (+1 more)

We investigate the emergence of an exciton condensate and associated collective modes in a bilayer configuration of $\text{MnBi}_2\text{Te}_4$, an antiferromagnetic topological insulator and van der Waals material, recognized for hosting axion physics. Utilizing a minimal low-energy Hamiltonian for the two layer system which is gapped by the intrinsic Néel order, we first employ mean-field theory to establish the conditions for exciton condensation. Our analysis identifies a nonzero, spin-singlet exciton order parameter which is tuned by external displacement field, temperature, and Coulomb attraction. Beyond the mean-field, we explore collective mode fluctuations in the uncondensed phase via many-body perturbation theory and the random phase approximation. From this, we derive the exciton spectral function which allows for a direct comparison between theoretical prediction and experimental observation. We detail how the softening of the collective mode peak is a function of the competition between interlayer detuning and thermal fluctuations. This work elucidates how the unique topological and magnetic environment of $\text{MnBi}_2\text{Te}_4$ offers a tunable platform for the realization and manipulation of exciton condensates and the corresponding collective excitations. Our findings contribute to understanding the interplay of topology and bosonic condensates, which could inspire application in optically accessing topological properties, dissipationless transport, and gate-tunable optoelectronics.
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All authors Olivia Liebman, Jonathan B. Curtis, Emily Been, Prineha Narang

Monday 24 November

Materials Science

Graphene Growth on Copper Substrate by LAMMPS Simulation

Lizhe Hong

We learned the atomic deposition simulation of LAMMPS independently, referenced and optimized the modeling ideas of several papers, used the (1 1 1) crystalline surface of Cu atoms as a substrate, deposited C atoms produced by methane cleavage to obtain graphene flakes, and analyzed the deposition rate and deposition quality at three temperatures, obtaining conclusions consistent with the process flow. We found that there were obvious problems in previous papers. After a certain period, the overall system pressure became excessively high, causing simulation crashes and preventing analysis of subsequent results. In addition, understanding of potential function selection was incomplete. Therefore, after correcting these issues, a simulation system with relatively stable pressure was constructed. In addition to the result analysis, a potential-function selection table is provided, with some parameters taken from prior experimental calculations and others obtained via DFT calculations.
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Materials Science · Cross-listed from physics.class-ph

To the theory of helical waveguides

A.S. Yurkov

It makes sense to consider a helical waveguide with a fine pitch approximately, replacing the turns with anisotropic conductivity: infinite along the turns and zero across them. This approach has been known for a long time, but calculation formulas within it have only been obtained for the case where the winding does not contain a dielectric core. This paper addresses this gap in the theory: calculation formulas are obtained for the case where the waveguide contains a dielectric with a certain permittivity and magnetic permeability. An equation determining the slowing factor is found, and a method for its numerical solution is proposed. Explicit formulas are obtained for the wave impedance.
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Materials Science

Vacancy Engineering in Metals and Alloys

Sreenivas Raguraman, Homero Reyes Pulido, Christopher Hutchinson et al. (+4 more)

Vacancy engineering, the intentional control of atomic-scale vacancies in metals and alloys, is emerging as a powerful yet underexplored strategy for tailoring microstructures and optimizing performance across diverse applications. By enabling excess vacancy populations through quenching, severe deformation, thermomechanical treatments, or additive manufacturing, new microstructures can be obtained that achieve unique combinations of strength, ductility, fatigue life, corrosion resistance, and conductivity. Vacancies are distinct among lattice defects: they are non-conserved entities essential for solute diffusion, yet variably coupled to solutes, dislocations, and phase boundaries. They can accelerate transformations such as nucleation and precipitation or retard kinetics when trapped in clusters, and their transient trapping and release can drive microstructural evolution across time and length scales. This Review synthesizes recent advances in generating, modeling, and characterizing vacancies, highlighting their role in diffusion, precipitation, and phase stability. Case studies in lightweight, high-temperature, fatigue-resistant, electrical, and biomedical materials demonstrate the broad potential of vacancy control. We conclude by emphasizing the opportunity for the metallurgical community to fully exploit excess vacancies as controllable, design-relevant defects that enable new pathways for microstructure and property optimization in next-generation alloys.
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All authors Sreenivas Raguraman, Homero Reyes Pulido, Christopher Hutchinson, Arun Devaraj, Marc H. Weber, Michael L. Falk, Timothy P. Weihs

Materials Science

Layerwise Stratification and Band Reordering in Twisted Multilayer MoTe$_2$

Yueyao Fan, Xiao-Wei Zhang, Yusen Ye et al. (+5 more)

We introduce a generalizable, physics informed strategy for generating training data that enables a machine learning force field accurate over a broad range of twist angles and stacking layer numbers in moire systems. Applying this to multilayer twisted MoTe2 (tMoTe2), we identify a structural and electronic stratification: the two moire interface (MI) layers retain substantial lattice reconstruction even in thick multilayers, while outer bulk like layers show rapidly attenuated distortions.Surprisingly, this stratification becomes strongest not in the ultra-small twist angle regime (<~1{\deg}), where in plane domain formation is well known, but rather at intermediate angles (2-5{\deg}). Simultaneously, interlayer hybridization across the MI-bulk boundary is strongly suppressed, leading to electronic isolation. In twisted double bilayer MoTe2, this stratification gives rise to coexisting honeycomb and triangular lattice motifs in the frontier valence bands. We further demonstrate that twist angle and weak gating can create energy shift of bands belonging to the two motifs, producing Chern band reordering and nonlinear electric polarization with modest hole doping. Our approach allows efficient simulation of multilayer moire systems and reveals structural-electronic separation phenomena absent in bilayer systems.
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All authors Yueyao Fan, Xiao-Wei Zhang, Yusen Ye, Xiaoyu Liu, Chong Wang, Kaijie Yang, Di Xiao, Ting Cao

Materials Science

A Full Minimal Coupling GW-BSE Framework for Circular Dichroism in Solids: Applications to Chiral 2D Perovskites

Xian Xu and Diana Y. Qiu

Circular dichroism (CD) and other chiroptical responses are a key probe of both chirality and momentum-space geometry in solids, but first-principles calculations are still challenging in periodic systems with strong exciton effects. Here, we develop a gauge-invariant first-principles framework for CD including exciton effects based on full minimal coupling (FMC) within the GW plus Bethe-Salpeter equation (GW-BSE) formalism. In contrast to standard multipole expansion and sum-over-states (SOS) approaches, which require careful gauge-fixing, converge slowly, and suffer origin ambiguities, FMC evaluates optical matrix elements directly at finite photon wavevector, naturally including intraband and near-degenerate transitions while placing electric-dipole (ED), magnetic-dipole (MD), and electric-quadrupole (EQ) contributions on equal footing. Applied to two prototypical two-dimensional chiral hybrid perovskites, (S-NEA)2PbBr4 and (S-MBA)2PbI4, our calculations reveal that MD and EQ channels contribute equally to the CD signal. Crucially, intraband and quasi-degenerate transitions only captured within FMC can significantly modify CD spectra, especially in systems with dense band degeneracies. The FMC framework, therefore, offers a computationally efficient and numerically robust way for predicting chiral optoelectronic phenomena in complex solids.
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Materials Science

An activation-relaxation technique study of two-level system impact on internal dissipation using DFT-based moment tensor potential

Renaude Girard, Carl Lévesque, Normand Mousseau et al. (+1 more)

We use a recently-developed machine-learned Moment Tensor Potential (MTP) trained on data generated with the density functional theory (DFT) and tailored to amorphous silicon coupled with the Activation-Relaxation Technique nouveau (ARTn) to identify and classify two-level systems (TLS). The samples generated using MTP recover experimental results and provide average structural and dissipative properties similar to those obtained with a modified Stillinger-Weber potential, including radial distribution function, defect concentration and internal friction. Atomistic details, however, are significantly different, including the density and type of TLS. In particular, we find that while the density of TLS involving a bond-hopping mechanism is similar for the two potentials, more complex TLSs, such as those involving a Wooten-Winer-Weaire bond exchange, are about twice as common. Analysis also shows that TLSs, for MTP-based models, are mostly isolated and oscillate independently from each other.
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All authors Renaude Girard, Carl Lévesque, Normand Mousseau, François Schiettekatte

Materials Science · Cross-listed from cs.LG

Training-Free Active Learning Framework in Materials Science with Large Language Models

Hongchen Wang, Rafael Espinosa Castañeda, Jay R. Werber et al. (+3 more)

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering, restricting their generalizability. Large language models (LLMs) offer a new paradigm by leveraging their pretrained knowledge and universal token-based representations to propose experiments directly from text-based descriptions. Here, we introduce an LLM-based active learning framework (LLM-AL) that operates in an iterative few-shot setting and benchmark it against conventional ML models across four diverse materials science datasets. We explored two prompting strategies: one using concise numerical inputs suited for datasets with more compositional and structured features, and another using expanded descriptive text suited for datasets with more experimental and procedural features to provide additional context. Across all datasets, LLM-AL could reduce the number of experiments needed to reach top-performing candidates by over 70% and consistently outperformed traditional ML models. We found that LLM-AL performs broader and more exploratory searches while still reaching the optima with fewer iterations. We further examined the stability boundaries of LLM-AL given the inherent non-determinism of LLMs and found its performance to be broadly consistent across runs, within the variability range typically observed for traditional ML approaches. These results demonstrate that LLM-AL can serve as a generalizable alternative to conventional AL pipelines for more efficient and interpretable experiment selection and potential LLM-driven autonomous discovery.
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All authors Hongchen Wang, Rafael Espinosa Castañeda, Jay R. Werber, Yao Fehlis, Edward Kim, Jason Hattrick-Simpers

Materials Science

Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT

Emily Oliphant, Emmanouil Kioupakis and Wenhao Sun

Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly localized on atomic centers, and enables accurate tight-binding interpolation has remained elusive. Here, we introduce Crystal Orbital Guided Iteration To atomic-Orbitals (COGITO), a framework that constructs an optimal atomic orbital basis by identifying and resolving key mathematical obstacles inherent to nonorthogonal bases – particularly uncontrolled orbital mixing, and the fixed-overlap constraint between orbitals. We demonstrate that COGITO enables tight-binding models as accurate as MLWF-based approaches, while preserving the ability of tight-binding parameters to represent the projected atomic basis – an essential feature lost in schemes that enforce orbital orthogonality or maximal localization. By creating accurate and chemically interpretable models of electronic structure, COGITO reveals the orbital-resolved covalent bonds and charge transfer that is encoded in the Kohn-Sham wavefunctions of DFT. Our method thus offers a powerful tool for any physics- or chemistry-based application that relies on a faithful description of local electronic structure.
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Materials Science · Cross-listed from cond-mat.soft

Imprinting Macroscopic Fracture during Gelation: A Mechanism for Tuning Colloidal Gels

Wilbert J. Smit, Thomas Gibaud, Sébastien Manneville et al. (+1 more)

Colloidal gels form through the sol-gel transition of attractive particle suspensions, where local aggregation leads to a space-spanning network with solid-like properties. Their microstructure and mechanical properties are highly sensitive to external perturbations, which can substantially alter the pathway of network formation. Here, we investigate how nonlinear oscillatory shear affects the sol-gel transition of colloidal silica suspensions. Using large-amplitude oscillatory shear (LAOS), we vary both the strain amplitude and the duration of oscillatory forcing, varying between one and two times the gelation time. We find that sufficiently large strain amplitudes, or prolonged exposure to oscillations in the nonlinear regime, alter irreversibly the gel properties: the storage modulus $G'$ decreases while its frequency dependence remains unchanged. In contrast, the loss modulus $G''$, which decreases monotonically with frequency under quiescent gelation, exhibits an upturn at high frequencies when the gel is formed under strong oscillatory shear. The viscoelastic spectra of gels formed under quiescent conditions are well captured by a fractional Maxwell model, while gels formed under LAOS require an additional fractional element to account for damage-induced dissipation. Rheo-imaging experiments corroborate this interpretation by revealing the growth of cracks in gels formed under LAOS. We further show that these gels display a progressively more ductile nonlinear response for prolonged exposure to LAOS during gelation. These results demonstrate that the interplay between non-linear shear and gelation can permanently imprint a macroscopic fracture pattern into colloidal gels, offering a route to tune their viscoelastic properties.
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All authors Wilbert J. Smit, Thomas Gibaud, Sébastien Manneville, Thibaut Divoux

Materials Science

Limitations on Activation of High Dose Ge implant in beta-Ga2O3

Tianhai Luo, Katie R. Gann, Cameron A. Gorsak et al. (+6 more)

Among ultrawide bandgap semiconductors, beta-Ga2O3 is particularly promising for high power and frequency applications. For devices, n-type concentrations above 10^19 cm^-3 are required. Ge is a promising alternative n-type dopant with an ionic radius similar to Ga. Homoepitaxial 010 beta-Ga2O3 films were implanted with Ge to form 50 and 100 nm box concentration of 3*10^19 cm^-3 and 5*10^19 cm^-3, with damage ranging from 1.2 to 2.0 displacement per atom. For lower damage implants, optimized anneals in ultrahigh purity N2 at 950-1000 C for 5-10 minutes resulted in Rs of 600-700 omega/sqr, mobilities of 60-70 cm^2/Vs, and Ge activation of up to 40%. For higher damage implants, activation dropped to 23% with similar mobilities. Ge diffusion, measured by second ion mass spectrometry, showed formation of a Ge "clustering peak" with a concentration exceeding the initial implant following anneals in N2 or O2 at 950-1000 C. Beyond this peak, minimal Ge diffusion occurred for N2 anneals at 950 C, but at 1050 C non-Fickian diffusion extended to >200 nm. Electrical activation data suggests that clustered Ge is electrically inactive. To understand Ge clustering, several samples were characterized by synchrotron x-ray diffraction. Second-phase precipitates were observed in as-implanted samples which then fully dissoved after furnace annealing in N2 at 1050 C. Diffraction peaks suggest these implant-induced precipitates may be related to a high pressure Pa-3 phase of GeO2, and may evolve during anneals to explain the Ge clustering. Ultimately, we believe Ge clustering limits activation of implanted Ge at high concentrations.
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All authors Tianhai Luo, Katie R. Gann, Cameron A. Gorsak, Ming-Chiang Chang, Prescott E Evans, Thaddeus J Asel, Hari P Nair, R. B. van Dover, Michael O. Thompson

Materials Science

Cyclic structure of Landau levels in transition metal dichalcogenide semiconductors

Peize Ding, Nishchhal Verma and Raquel Queiroz

Transition metal dichalcogenides (TMDs) exhibit unconventional Landau level (LL) spectra that cannot be fully captured by an effective mass approximation or a minimal two-band Dirac model. Namely, TMDs show an anomalous, upward-sloping zeroth LL in the valence band and an asymmetric orbital magnetization between electron and hole bands. In this paper, we employ a continuum three-band model to derive analytic constraints on the LL spectrum of the $K$ and $K'$ valleys at weak magnetic fields. This model highlights the cyclic structure of the LL spectrum inherited from $C_3$ symmetry, providing both analytical tractability and an accurate description of the band geometry in the low energy approximation of the valleys. We compare our results against numerical calculations using the three-band tight-binding model of Ref.[1] and a distorted kagome lattice model. We find that the Landau levels of the $K$ and $K'$ valleys show a cyclic structure which explains their anomalous slope and magnetization asymmetry. This asymmetry can be traced to the topological obstruction of TMD semiconductors. We further analyze the impact of disorder, finding that the zeroth LL exhibits partial robustness against certain off-diagonal perturbations, in contrast to the exact index-theorem protection of massive Dirac particles. Our results establish a direct link between orbital structure, band topology, and magnetic response in TMDs.
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