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Physics Condensed Matter Materials Science

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Tuesday 28 April

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

Highly fluctuating double-$q$ magnetic order in the van der Waals metal CeTe$_3$

CeTe$_3$ is a van der Waals antiferromagnet composed of magnetic [CeTe]$^+$ layers coupled to highly conducting Te$^{0.5-}$ square nets. Its simple quasi-two-dimensional electronic structure and cleavable nature make it an appealing platform for exploring correlated magnetism in reduced dimensions. To clarify the nature of its low-temperature state, we performed single-crystal neutron diffraction down to 0.3 K, complemented by scanning tunneling microscopy. A magnetic transition near 1.5 K gives rise to incommensurate Bragg peaks at $q_{\pm}\sim(\pm0.17,0,0.31)$, consistent with a double-$q$ magnetic order whose moments are predominantly aligned along the $c$ axis. The strongly reduced ordered moment is consistent with enhanced quantum fluctuations driven by $c$-$f$ hybridization, while the deviation of the propagation vectors from simple nesting suggests a coupling to residual charge-density-wave instabilities of the quasi-one-dimensional Te-derived bands. These results indicate that CeTe$_3$ hosts a correlated magnetic ground state where spin and itinerant charge degrees of freedom are intimately linked in the van der Waals limit.
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All authors Ryutaro Okuma, Yuita Fujisawa, Natsumi Maekawa, Akiko Nakao, Yoshihisa Ishikawa, Riki Kobayashi, Yoshinori Okada, Daichi Ueta

Materials Science

From Ultrafast Demagnetization to Ultrafast Spintronics : a 30 years story

The discovery of femtosecond laser-induced ultrafast demagnetization in 1996 opened a new field, femtomagnetism, in which magnetic order can be quenched on timescales shorter than a picosecond. This seminal observation revealed that angular momentum can be transferred out of the spin system with unprecedented speed, launching intense efforts to disentangle the roles of electrons, phonons, and spins in the non-equilibrium regime. Soon it became evident that ultrafast demagnetization generates spin-flips, spin polarization, magnons and spin currents, providing new channels for angular-momentum flow. These insights laid the foundation for linking femtomagnetism with spintronics. An emblematic breakthrough in this evolution is the helicity-independent single-pulse all-optical switching (AOS) observed in rare-earth transition-metal (RE-TM) ferrimagnets such as GdFeCo. This mechanism, operating at femtojoule-scale energies and without external magnetic fields, establishes RE-TM alloys as benchmark systems for understanding and exploiting angular-momentum flow at the femtosecond timescale. Building on these concepts, the combination of ultrafast optical excitation with spintronic devices has demonstrated deterministic magnetization reversal driven by femtosecond pulses in spin valves and tunnel junctions, including rare-earth-free systems. Ultrafast spin injection, acting analogously to spin transfer torque but operating three orders of magnitude faster, allows reversal of both ferromagnetic and ferrimagnetic layers. By enabling ultrafast and energy-efficient switching, ultrafast spintronics promises scalable technologies for high-speed information processing while raising fundamental questions about angular momentum transfer in strongly out-of-equilibrium quantum materials.
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Materials Science

Determination of Burgers vectors of dislocations in monoclinic $\beta$-Ga$_2$O$_3$ crystals by large-angle convergent-beam electron diffraction

We demonstrate the applicability of large-angle convergent-beam electron diffraction (LACBED) for Burgers vector determination in monoclinic $\beta$-Ga$_2$O$_3$. The inner product $g \cdot b$ in this non-orthogonal system can be evaluated without a metric tensor by using the dual relationship between real and reciprocal lattice bases. Based on this framework, Burgers vectors of dislocations introduced by nanoindentation were unambiguously determined from LACBED node counts. The results are consistent with weak-beam dark-field imaging, confirming the effectiveness of LACBED for $\beta$-Ga$_2$O$_3$.
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Materials Science

Proximity Ferroelectricity Driven by Mobile High-Miller-Index Domain Walls

Wurtzite ferroelectrics such as scandium-doped aluminum nitride (AlScN) are promising for next-generation memory because of their compatibility with semiconductor processes and strong spontaneous polarization. Ferroelectric switching in these materials is typically attributed to doping-induced softening of the bulk switching barrier. However, recent reports of proximity ferroelectricity, in which undoped AlN layers up to 500 nm thick fully switch in AlN/AlScN multilayers, challenge this view. Here, we reveal an alternative switching mechanism mediated by high-Miller-index domain walls, long overlooked due to their complex geometry and presumed instability. Using first-principles calculations and machine-learning molecular dynamics simulations, we show that these walls, once nucleated, migrate with exceptionally low barriers. The Sc dopants play a dual role: they stabilize high-index walls and thereby promote nucleation, while also introducing pinning that hinders wall motion. In multilayers, our simulations demonstrate that mobile domain walls nucleated in AlScN can propagate deep into adjacent AlN, where they move easily without dopant pinning, enabling low-field switching across thick undoped layers. This microscopic divide-and-conquer mechanism resolves the puzzle of proximity ferroelectricity and highlights high-index interfaces as an underexplored lever for controlling ferroelectric switching.
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Materials Science · Cross-listed from cond-mat.str-el

Flat band in the multibandmetal MnSb$_2$

We report the realization of a metallic flat band in the marcasite compound MnSb$_2$. The material was synthesized under high pressure, and its crystal structure was established by X-ray diffraction. Electrical and thermoelectric transport measurements reveal signatures of a flat band near the Fermi level that persist across three structural, magnetic, and electronic transitions. These observations are supported by extensive density-functional-theory calculations. Related marcasite diantimonides, including FeSb$_2$ and CrSb$_2$, also host flat bands, but these lie far from the Fermi level and therefore do not produce a metallic flat-band state. MnSb$_2$ therefore emerges as the only known metallic marcasite antimonide in which a flat band lies in the vicinity of the Fermi level.
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All authors Carl Jonas Linnemann, Davide Ceresoli, Kim-Khuong Huynh, Martin Bremholm

Materials Science

Reversible Modulation of Thermal Conductivity in GaN through Strain-Field Screening around Dislocations

Crystalline defects are generally regarded as static phonon scatterers that irreversibly suppress thermal transport. Here we show that elastic strain can reversibly modify dislocation-associated strain fields and strongly alter heat conduction. Using in situ strain-dependent time-domain thermoreflectance measurements, we observe a reversible enhancement of thermal conductivity in GaN by 23% under only 0.21% uniaxial strain. High-resolution X-ray diffraction reveals progressive narrowing of the symmetric (0002) reflection, indicating a reduction in the distribution of lattice rotations and heterogeneous strain. High-resolution electron backscatter diffraction directly shows that the spatial autocorrelations of multiple strain components decay over progressively shorter distances with applied strain, providing real-space evidence for enhanced screening of long-range strain fields. Raman spectroscopy further shows a non-monotonic evolution of the $E_{2}^{\mathrm{high}}$ phonon linewidth near the onset of the thermal-conductivity increase. Together, these results support a picture in which elastic strain reversibly reconfigures pinned dislocation lines and shortens the spatial range of their heterogeneous strain fields, thereby reducing phonon scattering. Our work establishes defect-associated strain correlations as a tunable degree of freedom for controlling thermal transport in crystalline solids.
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All authors Shantal Adajian, Fanghao Zhang, Andrew Christison, Zeyu Xiang, Tanay Tak, Nicholas Fuchs-Lynch, Szilvia Kalácska, Nicolò M. della Ventura, Miguel Zepeda-Rosales, Samantha Daly, Irene J. Beyerlein, Bolin Liao

Materials Science

Benchmarking Universal Machine-Learned Interatomic Potentials for High-Temperature Metal-Organic Framework Chemistry

Universal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present a new high-temperature benchmarking dataset of 40~ps ab~initio molecular dynamics (AIMD) trajectories simulated at 300, 1000, and 2000 K for nine zinc- and zirconium-based metal-organic frameworks (MOFs): ZIF-8, CALF-20, MOF-10, MOF-5, MIP-206, UiO-66, UiO-67, UiO-66-NH2, and NU-1000. These trajectories capture equilibrium dynamics, thermally induced distortions, and early-stage decomposition events, including linker degradation and metal node aggregation. Subsequently, we use this dataset to benchmark five leading uMLIPs: ORB-v3, MACE-MP-0a, MACE-MPA-0, fairchem ODAC23, and fairchem OMAT. Our results reveal that ORB-v3 and fairchem OMAT achieve the lowest energy, force, and stress errors across all temperatures. However, all models exhibit significant error under high-temperature conditions. Long-timescale molecular dynamics simulations produced with ORB-v3 demonstrate that the generative error of uMLIPs far exceeds model losses captured during static validation, highlighting the limitations of current universal models for simulating high-temperature MOF dynamics. This work provides a benchmark for assessing the robustness of uMLIPs in extreme regimes and guides future development of potentials capable of accurately modeling the chemistry of high-temperature MOF dynamics.
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Materials Science

Kohn-Sham Hamiltonian from Effective Field Theory: Quasiparticle Band Narrowing from Frozen Core Dynamics

Kohn-Sham (KS) eigenvalues are routinely compared with angle-resolved photoemission (ARPES) and used as input for many-body methods, yet density functional theory (DFT) assigns them no physical meaning. For alkali and alkaline-earth metals, KS bandwidths overestimate ARPES measurements by 20-35%, a discrepancy that persists across all exchange-correlation functionals. We construct an effective field theory (EFT) of the inhomogeneous electron gas and show that two conditions imply KS bands are the quasiparticle bands, up to a frozen-core renormalization factor zcore: a scale separation between core excitation energies and the valence Fermi energy, and an approximate Galilean invariance of the uniform electron gas confirmed by diagrammatic Monte Carlo. This factor reflects dynamical core excitations that conventional pseudopotentials freeze out and no static potential can capture. The correction 1-zcore reaches 20-35% for alkali metals but falls below 5% for Al and Si, explaining both the failure and success of KS band theory. We derive a closed-form post-SCF formula and validate it for Li, Na, K, Ca, Mg, Al, and Si; the predicted quasiparticle bands resolve the long-standing ARPES bandwidth discrepancy, matching embedded dynamical mean-field theory at negligible cost. This work also exemplifies first-principles agentic science, a direction particularly suited to the AGI-for-Science paradigm: an LLM-co-developed derivation with controlled approximations, verified symbolically and against a few experiments, becomes a deterministic harness for agentic scale-out, resolving simultaneously the LLM audit bottleneck and the non-falsifiability of fit-based AI-for-science.
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Materials Science · Cross-listed from cond-mat.str-el

Identifying strong correlation using only the Kohn-Sham density of one-electron states

Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and unoccupied states, which leads to a high density of states near the Fermi level in metallic configurations. Such regimes are commonly treated with beyond-density functional theory (DFT) approaches, such as DFT+U or DFT+DMFT while maintaining symmetric configurations. Here, we explore the hypothesis that symmetry breaking in the Kohn-Sham (KS) non-interacting system can qualitatively account for the energetic effects of strong correlation in the corresponding interacting system within standard DFT. By lifting near-degeneracies around the Fermi level, symmetry breaking diminishes the potential correlation effects, reducing the need for an explicit treatment of electron correlation, transforming an otherwise strongly correlated symmetric configuration into a normally correlated one, thus avoiding the need for interacting methods beyond DFT. This naturally connects nonmagnetic to magnetic states. We apply this idea to both strongly and normally correlated metals and observe that spin symmetry breaking leads to a pronounced reduction of the density of states at the Fermi level and a significant lowering of the total energy in strongly correlated cases. To describe the degree of correlation that the interacting system would have relative to the KS state, we introduce a correlation parameter ($\Gamma$), defined as the ratio between the Kohn-Sham density of one-electron states at the Fermi level and that of a corresponding uniform electron gas. This parameter distinguishes strongly correlated systems, which would require explicit treatment, from normally correlated ones, which do not.
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Materials Science

Electric-field control of hydrogen bonding via interfacial charge at atomic resolution

Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an external electric field enables reversible control of a hydrogen-bond network in monolayer ice on graphite through interfacial charge redistribution. Low-temperature scanning tunnelling microscopy reveals a field-driven transition from a mobile, physisorbed, non-wetting water phase to an ordered hexagonal monolayer, enabling deterministic nucleation, growth and complete wetting on an otherwise inert surface. Systematic variation of the field induces continuous lattice strain coexisting with discrete conductance states, revealing coupled structural and electronic responses. Reversal of the field polarity drives collective dipolar inversion, enabling switching between symmetry-equivalent configurations without disrupting the lattice. Supported by first-principles theory and bias-dependent imaging, these effects arise from field-induced modification of the interfacial electronic structure rather than purely geometric or orientational effects. These results establish interfacial charge redistribution as a general mechanism for electrically programming hydrogen-bond networks, providing a route to control molecular organization, electronic properties and collective dipolar order at interfaces.
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All authors Nassar Doudin, Jian Jiang, Chun Tang, Xiao Cheng Zeng, Mohammed Th. Hassan

Materials Science

Determination of the Fermi Energy of Diamond using Photoluminescence Spectral Analysis

Electronic band structures and the Fermi energy provide essential information for understanding the electronic properties of solids. In semiconductors, the Fermi energy is determined by the donor and acceptor concentrations. For diamond, the relationship between the Fermi energy and the donor-acceptor concentrations is highly nonlinear; therefore, experimental determination of the Fermi energy is important. Here, we report a method to determine the Fermi energy of diamond based on photoluminescence (PL) measurements. The density-functional-theory (DFT) study by Deák et al.~\cite{deak2014formation} showed the relationship between the Fermi energy and the formation energies of nitrogen-vacancy centers in the negatively charged (NV$^-$) and neutrally charged (NV$^0$) charge states. In the present method, we measure the relative populations of the NV$^-$ and NV$^0$ centers from PL spectral analysis and determine the Fermi energy using these populations and the DFT result. Moreover, we show the application of the method by extracting the Fermi energies of several diamond samples and discuss the spin coherence times of their NV centers and their stability against the charge state conversion. The PL-based method is advantageous for determining the Fermi energy with high spatial and fast time resolutions, even in extreme environments, and can be extended to determine various wide bandgap semiconductors.
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All authors Yifan Song, Sina Ilkhani, Leah Webb, Derrick Lin, Gem Nakamura, Helen Highland, Stephen B. Cronin, Susumu Takahashi

Materials Science

Ultrafast Energy Absorption in Silicon Controlled by Two-Color Double Pulses

We theoretically show that energy absorption in crystalline silicon can be controlled by two-color femtosecond double-pulse irradiation, in which two temporally separated pulses with different wavelengths interact sequentially with the system. Using time-dependent density functional theory, we systematically examine the wavelength and intensity dependence of the absorbed energy over peak intensities of $2\times10^{11}$-$10^{13}$ W/cm$^2$ and wavelengths of 515, 1030, and 2060 nm. We find that the mechanism governing energy absorption and the optimal wavelength combination strongly depend on the intensity regime. In the low-intensity regime, multiphoton interband absorption is dominant, and energy absorption is enhanced for pulse pairs composed of shorter wavelengths. In contrast, in the high-intensity regime, the contributions of tunneling ionization and intraband acceleration become significant, leading to enhanced absorption for longer-wavelength combinations. In the intermediate-intensity regime, a pronounced enhancement is observed when a short-wavelength pulse precedes a long-wavelength pulse. Our analysis reveals that the nonequilibrium electronic state prepared by the first pulse modifies the excitation process induced by the second pulse, thereby enhancing the absorbed energy through an increased energy gain per excited electron. In this regime, the energy absorption is governed not only by the number of excited carriers but also by the energy gain per excited electron, which can be strongly modified by the pulse sequence. These results indicate that ultrafast energy transfer in semiconductors is tunable by appropriately designing the wavelength and intensity combination of the two pulses, and provide microscopic insight into two-color strong-field excitation.
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All authors Eiyu S. Gushiken, Mizuki Tani, Hiroki Katow, Kenichi L. Ishikawa

Materials Science

Influence of Heterogeneity on the Response of Architected Metamaterials

Architected metamaterials like foams and lattices exhibit complex responses governed by microstructural instabilities, localization, and phase-transition-like phenomena. Their behavior is further affected by heterogeneities inherent in their microstructure often caused through manufacturing processes. In this study we extend a gradient-enhanced, nonlocal continuum formulation to incorporate stochastic material heterogeneity through Gaussian random fields imposed on selected constitutive parameters. The framework enables independent control of both the amplitude and spatial correlation of material fluctuations while preserving thermodynamic consistency and regularization of localization. It also introduces a characteristic lengthscale ratio between the nonlocal and correlation lengthscales, that enables modeling at the limit of random or spatially correlated microstructures. Finite element simulations of confined compression and indentation show that heterogeneity fundamentally alters phase nucleation, localization morphology, and macroscopic response. Overall, the proposed framework provides a unified approach for linking stochastic material variability to instability-driven mechanics in architected metamaterials, enabling improved understanding of imperfection sensitivity, stability and design. It showcases how heterogeneity alone can influence characteristic features of the response, such as stability, slope of the plateau region, and elimination of the initial elastic regime.
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All authors Sarvesh Joshi, Jingye Tan, Craig M. Hamel, Stavros Gaitanaros, Nikolaos Bouklas

Monday 27 April

Materials Science · Cross-listed from cs.LG

Geometry-free prediction of inertial lift forces in microfluidic devices using deep learning

Inertial microfluidic devices (IMDs) offer low-cost, high-throughput alternative techniques for many traditional particle- (or cell-) manipulation tasks, but simulating them requires being able to predict particle migration, and thus particle lift forces, under a variety of possible channel geometries. Recent work has demonstrated that machine learning models can be used to drastically speed up these numerical simulations, but doing so required training individual models for every unique channel cross-section type (e.g., rectangular, triangular) – shifting the burden from the simulation step to the training step. In this paper, we develop a novel approach for predicting particle lift forces that contains no explicit geometric parameters. We train a neural network model using a new parameter set and show that while it performs comparably to existing models on channel geometries in the training set, it is able to generalize to unseen channel geometries far more effectively. We show that the lift force model developed herein can be easily transferred to particle tracing simulation software, where it is capable of predicting particle migration patterns consistent with the literature across a variety of channel designs.
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All authors Jesse Ward-Bond, Ali Mashadian, Timothy C. Y. Chan, Edmond W. K. Young

Materials Science · Cross-listed from physics.flu-dyn

Effects of temperature-dependent material properties in coldwater Rayleigh-Bénard convection

Water exhibits an anomalous nonlinear density equation of state (EOS) as it approaches freezing, along with an increase in viscosity ($\mu$) and a decrease in thermal conductivity ($k$). Here we ask: how do these temperature-dependent material properties affect thermal convection in coldwater? We examine these effects within the canonical Rayleigh-Bénard convection (RBC) system, performing direct numerical simulations with coldwater between $0^{\circ}$C and the temperature of maximum density $3.98^{\circ}$C. To disentangle the effects of these properties, we consider two main cases: RBC with a quadratic EOS and constant $\mu$ and $k$; and RBC with a quadratic EOS and temperature-dependent $\mu(T)$ and $k(T)$. We show that the most significant consequence is a shift in the mean fluid temperature relative to `standard RBC'. The nonlinear EOS and the temperature-dependent $\mu$ and $k$ drive this shift in opposite directions, with the former dominating and producing a net decrease in the mean temperature. This decrease varies with the Rayleigh number $Ra$, reaching up to $0.08^{\circ}$C at $Ra=10^{8}$. Additionally, the onset of convection is affected, but the influence from the EOS and $\mu(T)$ and $k(T)$ compensate, resulting in a negligible net effect. Despite these changes, the Nusselt and the Reynolds numbers follow classical scalings in all cases. Our results establish how the anomalous material properties of coldwater affect local and global features of convection, evidencing the implications of model selection for studies of cryospheric water bodies.
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Materials Science · Cross-listed from cond-mat.soft

Entropic Trapping of Hard Spheres in Spherical Confinement

Monodisperse spherical colloidal particles confined within emulsion droplets can crystallize into icosahedral clusters. Experimentally it was observed that a few large colloidal particles added as defects preferentially migrate to the vertices of the icoshedral clusters. To understand this structure formation phenomenon, we simulate the confined self-assembly of hard spheres in the presence of a small number of larger particles. The results demonstrate that large spheres are significantly influenced by concentric shells of small spheres near the crystallization transition. Entropic forces drive the large spheres to the cluster surface, where they settle into free energy minima at the icosahedron vertices. Notably, the addition of twelve large spheres results in the formation of a perfect icosahedral frame. Free energy calculations via umbrella sampling are used to quantify this process and show that both the migration to the cluster surface and the trapping at the vertices with trapping strength of multiple $k_\text{B}T$ results from free energy minimization. Moreover, our study reveals that the crystallization pathway and dynamics of large spheres are consistent across different systems, suggesting robustness of entropic trapping.
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All authors Praveen K. Bommineni, Junwei Wang, Nicolas Vogel, Michael Engel

Materials Science

Visualizing Crystallization Dynamics and Transformation Pathways of Disordered Rocksalt Oxides During Thermally Activated Sol-Gel Synthesis

Sol-gel synthesis is a wet-chemical processing route for the fabrication of functional materials offering control over composition, morphology, and microstructure at relatively low processing temperatures compared to conventional solid-state synthesis methods. While the sol-gel process initiates with intermixed molecular precursors, the transformation pathways at the early nucleation stage are insufficiently understood. Here, the chemical and structural transformation of disordered rocksalt (DRX) Li1.2Mn0.4Ti0.4O2 (LMTO), a promising cathode material for lithium batteries, is studied by multiscale characterization tools. In situ heating transmission electron microscopy (TEM) using a liquid cell visualizes and identifies crystallization pathways at nanoscale. While some regions follow a classical multi-step transition through thermodynamically stable intermediates, others exhibit a kinetic shortcut in which intermediate nanocrystals dissolve into a localized amorphous matrix that directly precipitates the DRX structure. Macroscale FTIR corroborates the findings to be related to chemically distinct microenvironments in the gel precursor, with transition metal ions more strongly incorporated into the acetate-coordinated network than lithium. Although in situ heating TEM captures diverse local transformation pathways, in situ SXRD indicates that the macroscopic transformation proceeds predominantly through spinel LMTO and lithium titanite intermediates toward DRX-LMTO. The findings shed light on the spatiotemporal chemical and structural transformations in sol-gel derived DRX-LMTO materials, and call for fine tuning of such sol-gel chemistries to manipulate the crystallization pathways and achieve target material homogeneity more efficiently.
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All authors Diyi Cheng, Tim Kodalle, Anika T. Promi, Ansuman Halder, Raphael F. Moral, Madeline Grass, Venkata S. Avvaru, Haegyeom Kim, Carolin M. Sutter-Fella, Haimei Zheng

Materials Science

Trillion-atom molecular dynamics simulations with ab initio accuracy

Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The {\mu}m mesoscale is also the size which can be observed directly under an optical microscope, bridging the atomistic microscopic description with the continuous model macroscopic world. In this work, we report an unprecedented molecular dynamics (MD) simulation comprising 1.62 trillion atoms. Utilizing the neuroevolution potential (NEP) framework, we attained ab initio accuracy on China's New-generation Intelligent Supercomputer. Our implementation achieves a time-to-solution (s/step/atom) 100 times faster than previous state-of-the-art machine learning force field simulations, and 1,000 times faster than the Gordon Bell Prize-winning application from six years ago. Furthermore, we demonstrate an 86.9% weak scaling efficiency from a single GPGPU to 45,000 GPGPUs. These results redefine atomistic simulation boundaries, enabling direct mesoscopic modeling with quantum-level precision.
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All authors Pengfei Suo, Wudi Cao, Xingxing Wu, Wenjie Zhang, Zheyong Fan, Shuanghan Xian, Rui Wang, Cheng Qian, Chao Liang, Qinghong Yuan, Xiaoshuang Chen, Pengfei Guan, Jingde Bu, Hongzhen Tian, Yanjing Su, Feng Ding, Lin-Wang Wang

Materials Science

Improved Electrochemical Performance and Diffusion kinetics by Boron-doping in Na$_{0.66}$Mn$_{0.8}$Fe$_{0.2}$O$_{2}$ Layered Cathodes for Sodium-Ion Batteries

We report the electrochemical investigation and study the diffusion kinetics of boron doped Na$_{0.66}$Mn$_{0.8}$Fe$_{0.2}$O$_{2}$ (B-NMFO) cathode materials for sodium-ion batteries. Notably, the B-NMFO cathode exhibits improved specific capacity of 163 mAh g$^{-1}$ as compared to 133 mAhg$^{-1}$ at 0.1~C for the NMFO cathode. Further, we observe better capacity retention of 70% for B-NMFO as compared to the NMFO (60%) at 1 C after 200 cycles, indicating high structural stability due to the presence of strong B-O bonds. The diffusion coefficient evaluation through galvanostatic intermittent titration technique and cyclic voltammetry, which is found to be in the range of 10$^{-8}$–10$^{-10}$ cm$^{2}$s$^{-1}$. Interestingly, the temperature dependent distribution of relaxation time (DRT) analysis provides a clear understanding about the individual physical processes occurring at different time domains during the electro-chemical testing. Moreover, density functional theory is employed to determine the energetics and the electronic properties of B-NMFO, which suggests that the interstitial tetrahedral sites, especially those next to vacancies, are the dominant incorporation path ways for B in the host structure. Additionally, classical molecular dynamics (MD) simulations are applied to gain insights into the Na-ion transport properties in the bulk structures cathode materials.
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All authors Jayashree Pati, P. Senthilkumar, Deepak Seth, Riya Gulati, Manish Kr. Singh, Madhav Sharma, Anita Dhaka, M. Ali Haider, Rajendra S. Dhaka

Materials Science

Bottom-up realization of a type-II organic-TMD heterointerface: Pentacene on monolayer WS2

Stacked van der Waals heterostructures based on transition metal dichalcogenides (TMDs) exhibit a rich variety of exotic interfacial phenomena. Substituting one component with an organic semiconductor (OSC) enables the design of hybrid heterostructures with tunable functionalities for optoelectronic, photovoltaic, and spintronic applications. In this work, exploiting scanning tunneling spectroscopy (STS), photoemission orbital tomography (POT) and G0W0 electronic structure calculations, we experimentally and theoretically demonstrate the self-assembly of an ordered single layer of pentacene (5A) above monolayer WS2, exhibiting a type-II (staggered) band alignment in the hybrid 5A/WS2 interface. Central to this result is the synthesis of extended, atomically flat WS2 - an essential prerequisite for a highly ordered and electronically homogeneous OSC/TMD interface - which can only be reliably achieved via bottom-up growth, most notably molecular beam epitaxy (MBE). We realize this by leveraging Au(111) as an atomically clean and conductive sample for epitaxial growth - a necessary requirement for reliable and comparable STS/POT characterizations. The high quality of the synthesized heterostructure, together with its type-II band alignment, establishes pentacene/WS2 as a model system for orbital-resolved studies of charge transfer, energy-level renormalization, and non-equilibrium interfacial processes in hybrid organic-inorganic-2D heterostructures.
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All authors Michele Capra, Christian S. Kern, Mira S. Arndt, Karl J. Schiller, Max Niederreiter, Francesco Presel, Iolanda Di Bernardo, Marco Gruenewald, Torsten Fritz, Stefan Tappertzhofen, Martin Sterrer, Peter Puschnig, Mirko Cinchetti, Giovanni Zamborlini

Materials Science

A step-by-step workflow to extract the genuine circular dichroism of thin films

Circular Dichroism (CD) spectroscopy has evolved from a purely solution based method towards a powerful tool in the analysis of chiral thin films. Although a straightforward technique, the genuine CD signal is often accompanied by artifacts arising from optical anisotropy and instrumental imperfections. This tutorial presents a two-step workflow that reliably isolates the orientation invariant CD response for anisotropic thin films by combining azimuthal sample rotation with sample flipping. For this purpose, a home-built sample stage was developed, which enables systematic suppression of many anisotropy-induced artifacts in commercial CD spectrophotometers. Both a detailed description of the setup itself as well as the needed python script are provided. The reliability of the workflow is demonstrated on two selected samples from different research fields: chiral molecules attached to metallic surfaces as well as metal halide perovskites incorporating chiral spacer molecules
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All authors Franziska Schölzel, Arina Narudin, Aleksandra Ciesielska, Alexander Ehm, Dietrich R.T. Zahn, Wouter van Gompel, Simon Kahmann, Georgeta Salvan

Materials Science

Physical Basis for Band Transport and Dimensionality in Amorphous Oxide Semiconductor Field-Effect Transistors

A consistent and widely accepted physical basis for interpretation of charge transport in amorphous oxide semiconductor (AOS) field-effect transistors (FETs), and more generally device physics, has been hampered by uncertainties in crystalline order, dimensionality, and the effects of a significant density of traps. The overarching theme of this paper is to build and justify a much-needed conceptual framework for describing advanced AOS transistors, particularly those with very small channel lengths. Combining new work and selecting prior research results on charge transport and device physics together with literature reports from various groups on morphology, physical properties, electronic structure and percolation effects, the main evidence that is available in support of a trap-influenced band transport picture in quasi-2-dimensional channels in high mobility AOS FETs is presented.
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Materials Science · Cross-listed from physics.chem-ph

Errors that matter: Uncertainty-aware universal machine-learning potentials calibrated on experiments

Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by uncertainty quantification techniques that estimate the residual error relative to their reference. These errors, however, do not include uncertainty contributions from the approximations inherent in the electronic structure calculations, which are often the main source of discrepancy with empirical observations. We construct an ensemble of ML potentials trained on multiple electronic-structure references and calibrate it against experimental data on cohesive energies, atomization energies, lattice constants and bulk moduli of simple materials and molecules, similar to the uncertainty-aware functional distribution approach. The resulting ensemble of models, which we call PET-UAFD, can be used to simulate matter across a wide range of compositions and thermodynamic conditions. By comparison with experimental measurements of the density and structure of liquids, we demonstrate that, even outside the static properties on which it was calibrated, PET-UAFD enables predictions that are as accurate against experiments as the best available electronic-structure reference and that the spread in the ensemble can be used to assess the reliability of such predictions. We also introduce the PET-EXP protocol that uses shallow ensembles and statistical reweighting techniques to provide accurate estimates of uncertainty relative to experimental measurements at virtually no additional cost over a simulation based on a single conventional ML potential. Ultimately, this approach provides a practical and inexpensive approach to elevate machine-learning potentials from faithful interpolators of approximate theories to genuinely predictive tools anchored in experimental reality.
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All authors Matthias Kellner, Teitur Hansen, Thomas Bligaard, Karsten Wedel Jacobsen, Michele Ceriotti

Materials Science

Step- and terrace-resolved crystal truncation rod scattering from vicinal surfaces under coherent heteroepitaxy

We develop a general theory of crystal truncation rod (CTR) scattering from vicinal surfaces with a coherently strained heteroepitaxial film. The formalism incorporates film-induced interference fringes, full elastic lattice distortion, terrace ordering, surface reconstruction, and real-time growth evolution within a unified description. Comparison between Nagai model and elasticity-based model shows that the lattice tilt is nearly identical in the two approaches, whereas the elasticitybased model predicts an additional triclinic deformation arising from shear strain. This deformation has little effect on specular CTRs but strongly modifies non-specular rods, making them a sensitive probe of the full elastic state of coherent epitaxial films. We further show that the characteristic sensitivity of vicinal CTRs to terrace ordering, surface reconstruction, and terrace-resolved compositional modification remains robust in the presence of a coherent film. Representative calculations for InGaN/GaN demonstrate that the framework enables quantitative interpretation of both static and real-time CTR measurements and provides access to step- and terrace-resolved structural and kinetic information during heteroepitaxial growth.
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All authors Junlin Wu, Erqi Xu, Qihui Lin, Jiaqing Yue, Jiale Wang, Zihao Xu, Guangxu Ju

Materials Science

Electronic and optical properties of arsenic monolayers: from planar honeycomb to the puckered phase

Group-V monolayer materials exhibit intriguing electronic and optical properties, influenced by their unique crystal symmetries and structural phases. In this work, we study arsenic monolayers, investigating their electronic and optical properties across different phases, including planar, and puckered forms, using density functional theory (DFT) and quasi-particle self-consistent $GW$ (QS$GW$) methods, with and without vertex contributions (ladder diagrams) and examine the effects of spin-orbit coupling and the orbital composition of the bands. The Bethe-Salpeter equation (BSE) method is used to study the optical response and the band origin of the low lying excitons is determined. The gradual transformation from the puckered $\alpha$-phase to the flat honeycomb structure is studied under biaxial strain and the evolution of the band structure and optical response is described in terms of band inversions of bands of different orbital character.
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Materials Science · Cross-listed from quant-ph

Isotopically enriched epitaxial CaWO$_{4}$ thin films for Er$^{3+}$ spin-photon quantum interfaces

Rare earth ion (REI)-doped oxide thin films are attractive for the application of quantum interconnects due to their stable optical levels and scalability$^{1-3}$. Among them, Er$^{3+}$ doped CaWO$_{4}$ is promising because it possesses narrow optical linewidth transitions and a long spin coherence time$^{4-6}$. The electron spin coherence is limited at high temperatures by paramagnetic impurities and by the presence of the 14.3% $^{183}$W nuclear spin. To further increase the spin coherence time at millikelvin temperatures, where the paramagnetic impurities are frozen out, our approach is to synthesize chemically and isotopically purified thin films as a host material. We first grow non-isotopically enriched Er$^{3+}$ doped CaWO$_{4}$ thin films, which exhibit a 214(13) MHz photoluminescence (PL) inhomogeneous linewidth, indicating the thin film has high crystalline quality. We then grow isotopically enriched CaWO$_{4}$ thin films using an isotopically purified $^{186}$WO$_{3}$ source. Time of flight secondary ion mass spectrometry (ToF-SIMS) was used to measure the relative concentration of W isotopes. $^{183}$W, the only W isotope that has a net nuclear spin and is the major cause of spin decoherence, was at a relative abundance of 1.2%, a factor of 10 lower than natural abundance. We also observed PL emission from single ions after integrating nano-photonic devices with the thin film. These results establish isotopically engineered CaWO$_{4}$ thin films as a promising platform for future studies of nuclear-spin-limited coherence and for scalable rare-earth-ion-based quantum nanophotonic devices.
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All authors Hanlin Tang, Kidae Shin, Ashwin K. Boddeti, Sebastian P. Horvath, Adam Turflinger, Joseph Alexander, Jeffrey A. Dhas, Zihua Zhu, Shuhang Pan, Jeff D. Thompson, Yingge Du, Frederick J. Walker, Charles H. Ahn

Materials Science

Mapping Reversal Pathways and Interaction Fields in Artificial Spin Ice

In artificial spin ice (ASI), magnetic interactions between nanomagnets determine both the stable states and the switching pathways under an applied field. Here, first-order reversal curve (FORC) measurements are used to map how these interactions govern magnetization reversal in square arrays as the element shape and spacing are varied. The FORC diagrams show that some geometries reverse more uniformly, whereas others exhibit broader, more asymmetric responses, indicating stronger interaction effects and more complex reversal pathways. Combined FORC analysis and micromagnetic simulations also capture subtle changes in internal magnetization textures during switching, linking local behavior within individual elements to collective behavior across the array. These results establish FORC as a practical tool for mapping and engineering interaction landscapes, with direct relevance to reconfigurable magnetic reservoirs and neuromorphic functionality.
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Materials Science · Cross-listed from physics.app-ph

Complementary-polarity double-layer LiTaO3 resonators for symmetry-selective SH2 excitation with ultrahigh electromechanical coupling (kt^2 = 25.7%)

We report a structurally simple double-layer lithium tantalate (LiTaO3) bulk acoustic resonator that enables symmetry-selective excitation of the second-order thickness-shear (SH2) mode with ultrahigh electromechanical coupling. Two 31 deg Y-oriented single-crystal LiTaO3 films are rotation-bonded with complementary polarization (+X/-X) and driven by a longitudinal electric field. Matching between the effective piezoelectric symmetry and the SH2 mode yields an effective electromechanical coupling coefficient of kt^2 = 25.7% at 5.24 MHz. To our knowledge, this is the highest kt^2 reported for a LiTaO3 resonator architecture to date. The measured response is dominated by the target SH2 mode, with only weak parasitic features in the operating band. The structure is also tunable: the resonance frequency and coupling can be adjusted through geometric parameters while maintaining stable modal behavior, indicating good process tolerance. Finite-element analysis further suggests straightforward frequency scaling beyond 5 GHz by reducing the film and electrode thickness while preserving approximately 25% kt^2. In addition, introducing a SiO2 compensation layer is predicted to improve the temperature coefficient of frequency to approximately -25 ppm/deg C. These results establish complementary-polarity double-layer LiTaO3 as a practical platform for high-coupling, spurious-suppressed acoustic resonators and provide a scalable route toward wideband ultrasonic resonators, filters, and related transducers.
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All authors Hao Yan, Zhen-hui Qin, Zhi-Wen Wang, Shu-Mao Wu, Chen-Bei Hao, Hua-Yang Chen, Sheng-Nan Liang, Ke Chen, Si-Yuan Yu, Yan-Feng Chen

Materials Science

Atomistic Mechanisms of Temperature-Dependent Ion Track Formation in Gallium Nitride under Swift Heavy Ion Irradiation

The radiation tolerance of gallium nitride under extreme conditions is critical for its deployment in next-generation electronic and optoelectronic devices, yet the microscopic mechanisms governing swift heavy ion induced damage at elevated temperatures remain poorly understood. Therefore, this study employs a coupled approach including the two-temperature model and molecular dynamics simulations to resolve the entire processes of ion track generation induced by swift heavy ions irradiation across a wide temperature range. A temperature-driven morphological transition of ion tracks, evolving from discontinuous segments to continuous tracks composed of isolated nanobubbles, and ultimately to fully continuous channels is observed. Under lower electronic stopping loss of 430 MeV Kr irradiation, increasing temperature significantly enhances track visibility, enlarges track radii and promotes nanobubble formation. For higher electronic stopping conditions of 1171 MeV Ta irradiation, continuous ion tracks consisting of discontinuous nanobubbles (~1.5 nm radius) emerge already at 300 K, followed by a thermally activated transition into continuous channels with further radial expansion. At the atomic scale, SHI irradiation induces decomposition of wurtzite GaN into Ga clusters and N2 molecules along the ion trajectory, with Ga-rich regions and recrystallized wurtzite phases accumulating near bubble interfaces, while N2 preferentially segregates within bubble cores. Additionally, zincblende nanodomains nucleate around ion tracks and exhibit strong spatial correlation with radiation-induced dislocation networks, particularly screw dislocations, providing potential pathways for leakage current and increased susceptibility to single-event burnout.
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All authors Jiayu Liang, Shaowei He, Wenlong Liao, Tan Shi, Hang Zang, Yonghong Li, Xiaojun Fu, Chuanjian Yao, Chaohui He, Jianan Wei, Huan He

Materials Science

Nitrogen doping induced metal-insulator transition with iso-symmetric character in rutile VO2

Metal-insulator transitions (MITs) in correlated oxides offer immense potential for next-generation Mottronic devices. However, their integration into practical applications is often hindered by the coupling of MITs with symmetry-lowering structural phase transitions, which limits switching speed and endurance. In this study, we engineered an iso-symmetric MIT on average in epitaxial rutile VO2 thin films via an in-situ nitrogen doping strategy. Nitrogen incorporation effectively suppresses V-V dimerization, enabling an iso-symmetric MIT, while preserving the original crystal symmetry. Furthermore, in-operando time-resolved optical reflectivity measurements revealed a shortened switching time in nitrogen-doped films, highlighting their enhanced performance. Our findings provide critical insights into the underlying mechanisms of MITs and introduce anion doping as a powerful tool for tailoring phase transitions in strongly correlated electron systems. This approach opens new avenues for the development of high-performance electronic and photonic devices.
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All authors Baichen Lin, Shanquan Chen, Yubo Zhang, Yangyang Si, Haoliang Huang, Chuanrui Huo, Frans Munnik, Yongqi Dong, Lu You, Jian Shao, Yu-Chieh Ku, Nguyen Nhat Quyen, Aryan Keshri, Zhenlin Luo, Weiwei Zhao, Chun-Fu Chang, Chih-Wei Luo, Sujit Das, Shiqing Deng, Chang-Yang Kuo, Zuhuang Chen