Strongly Correlated Electrons
Plasmon modes in quadratic and cubic nodal line semimetals
Wei Li and Jing-Rong Wang
Nodal line semimetals (NLSMs) host distinctive topological properties and unconventional collective excitations. While plasmons in linear NLSMs are well studied, those of higher-order dispersive NLSMs remain poorly understood. We investigate plasmon modes in 3D quadratic and cubic NLSMs within the random phase approximation (RPA), valid for $r_s\ll1$ but breaking down in the small-doping cubic regime where the density of states diverges. Deriving the one-loop polarizability and evaluating its coefficients numerically from the full 3D Lindhard integral, we find distinct carrier-density scaling laws: quadratic NLSMs exhibit $\omega_p\sim n^{1/2}$, while cubic NLSMs show $\omega_p\sim n^{2/3}$ at large doping crossing over to $\omega_p\sim n^{3/4}$ at small doping. The $n^{3/4}$ law is not quantitatively reliable: the diverging density of states drives $r_s>1$ already at $n\sim10^{18}$ cm$^{-3}$, limiting the observable window to at most $10^{18}\lesssim n\lesssim10^{19}$ cm$^{-3}$; below this, beyond-RPA correlations are essential. These scalings originate from the power-law density of states and intraband (Drude) response, and are analogous in phase-space power counting to
bilayer and trilayer
graphene, respectively. The long-wavelength intraband polarization dominates the plasmon frequency, while interband contributions are subleading (two to three orders of magnitude smaller for $\Omega\ll\mu$). Both systems share a plasmon anisotropy $\Omega_p^z/\Omega_p^\perp\to\sqrt{2}$ in the thin-ring limit, a generic consequence of the
torus Fermi-surface geometry. This $\sqrt{2}$ doublet, though observable by HREELS, cannot distinguish quadratic from cubic dispersion; the density scaling exponent is the true distinguishing signature. Our results provide a framework for the collective dynamics of higher-order dispersive NLSMs and suggest experimentally testable signatures accessible by HREELS.
Read the full abstract ▾
Strongly Correlated Electrons
Fermionic Lattice Supersolidity in the Attractive Three-Color Fermi-Hubbard Model
Xiang Li and Yu Wang
The recent experimental realization of the half-filled three-color
Fermi-Hubbard model on a square optical
lattice provides a novel platform for exploring exotic states of matter beyond conventional SU(2) systems. In this Letter, we investigate the three-color
Fermi-Hubbard model with color-dependent attractive interactions using determinant
quantum Monte Carlo simulations. We find that, at
quantum degenerate temperatures, a
lattice Fermi supersolid state emerges from the interplay between a moderately-to-strongly interacting two-color subsystem and a weakly coupled third-color environment. This supersolid state, characterized by the coexistence of charge-density-wave and color-superfluid orders, is highly promising for experimental detection with current techniques. Our results demonstrate that the attractive three-color
Fermi-Hubbard model on a square optical
lattice offers an experimentally accessible system for exploring the supersolidity of ultracold
lattice fermions, requiring only a simple
lattice geometry and easily tunable onsite interactions.
Read the full abstract ▾
Materials Science
Denoising Diffusion Monte Carlo Electron Densities with Physically Informed Variance Stabilization: From Fourier Filters to 3D UNETs
Kenneth O. Berard, Brenda Rubenstein and Jaron T. Krogel
Obtaining accurate electron densities is important for the fundamental description of molecular and condensed matter systems, as well as for the development of next-generation density functionals.
Diffusion Monte Carlo (DMC), in particular, is known to produce
benchmark-quality data; however, the predicted real-space electron densities contain substantial amounts of statistical noise. In this work, we study denoising approaches for DMC densities, judged on the basis of the information-theoretic Jensen-Shannon divergence. The denoising is facilitated by an approximate heteroscedastic to homoscedastic transformation leveraging the density functional theory density as a physical prior. We systematically compare a range of denoising techniques-including
Fourier transform, regression, and 3D UNETs-on materials showing a wide range of density variations: carbon diamond, blue phosphorus, and rutile VO2. Our results indicate that simple flattened machine learning models and 2D image-based models introduce line artifacts and struggle to capture the full spatial correlation. In contrast, when using variance stabilization, regression methods outperform all others in both the high and low- noise limits across all materials considered. The best denoisers reduce the required cost of density-generating DMC simulations by 10-100x, providing a promising route forward for application in noise-sensitive tasks such as DFT functional inversion.
Read the full abstract ▾
Statistical Mechanics
Cubic-Equivariant Neural Density Functional Theory for Three-Dimensional Lattice Fluids
Jens Weimar, Martin Oettel and Alessandro Simon
We construct a neural classical density functional that acts directly on unrestricted three-dimensional density profiles. As a computationally tractable test bed, we consider parallel hard cubes of side length three on a simple cubic
lattice. A fully convolutional network learns the one-body direct-correlation functional $c^{(1)}[\rho]$ from data obtained with grand-canonical Monte Carlo simulations in randomized external potentials. Complete profiles are used during both training and inference; a
stochastic Bernoulli mask on the output sites makes full-profile training effective without explicitly extracting and storing overlapping local density windows. Averaging the first-layer kernels over all 48 rotations and reflections of the cubic point group additionally imposes exact cubic equivariance without data augmentation. We compare the learned functional with independent simulation data and with the
lattice fundamental-measure functional of Lafuente and Cuesta. The neural functional markedly improves the homogeneous equation of state and the density profile at a planar hard wall. For the anisotropic pair distribution around a fixed particle, both functionals reproduce the principal packing shells, with their relative accuracy depending on crystallographic direction. These results demonstrate neural density-functional calculations on complete three-dimensional profiles while also identifying accurate full-dimensional training data, thermodynamic consistency, and structural correlations as the central challenges for extensions to continuum fluids.
Read the full abstract ▾
Quantum Gases
Fluctuation-based evidence for number–phase dynamics in a frustrated orbital superfluid
Rui-Lang Zeng, Zi-Yao Zhang, Ling-Na Wu et al. (+5 more)
Frustrated
quantum matter can host intertwined orders rooted in
symmetry-related low-energy landscapes, yet static order parameters alone do not reveal how fluctuations are organized among competing configurations. Here we measure mode-resolved shot-to-shot population fluctuations in a $p$-orbital triangular-
lattice superfluid with a tunable bias among three valleys. We observe a bias-tuned
evolution from enhanced, anticorrelated fluctuations of two minority valleys toward strong confinement of relative-population fluctuations in a selected two-valley stripe phase. The dominant fluctuation structure is captured by an effective canonical model that includes interactions among the condensed modes, supporting a quasi-
equilibrium description of the coherent three-valley condensate. Together, the data and model reveal a
quantum–thermal regime shaped by pair-tunneling-induced number–phase dynamics, in which relative-phase scrambling softens effective barriers in the minority-valley regime, while phase
rigidity gives rise to macroscopic harmonic confinement in the stripe phase. Our results establish mode-resolved fluctuation measurements as a probe of hidden number–phase back-action in frustrated
quantum fluids.
Read the full abstract ▾
All authors Rui-Lang Zeng, Zi-Yao Zhang, Ling-Na Wu, Cong-Jie Zhang, Da-Gang Xia, Andreas Hemmerich, Xiao-Qiong Wang, Zhi-Fang Xu
Quantum Gases
Bose-Einstein condensates with Raman-induced spin-orbit coupling : An overview
Giovanni Italo Martone
Since their first realization more than a decade ago
spin-orbit-coupled Bose-Einstein condensates have been the subject of intense theoretical and experimental investigations.
Spin-orbit coupling deeply modifies the
equilibrium properties of the condensate, giving rise to novel configurations such as a supersolid stripe phase and a phase-separated plane-wave state. At the level of dynamics, both the frequency and the nature of the collective modes are significantly affected by the coupling with the
spin degree of freedom. Here we review some of the most relevant advances in the field and provide our perspective on possible future research directions.
Read the full abstract ▾
Superconductivity
Quantum Metric Induced Critical Current Anomaly in Flat Band Josephson Junctions
Zhong C.F. Li, Yuxuan Deng, Dmitri K. Efetov et al. (+1 more)
In well-established theories of Josephson junctions, the superconducting critical current \( I_\mathrm{c} \) increases as the normal state conductance \( \mathcal{G} \) increases. However, in a recent experiment in twisted
bilayer graphene (TBG) based Josephson junctions, unexpectedly, it was observed that the increase of the critical current is accompanied by a decrease of the normal state conductance. We call this phenomenon the critical current anomaly. In this work, we point out that in the TBG-based Josephson junction, due to the suppression of the conventional Josephson current by the flatness of the band and the
quantum metric enabled Josephson current (QMJC), the critical current anomaly can occur. The QMJC appears if the
quantum metric length is comparable or longer than the junction length. We show that both \( \mathcal{G} \) and \( I_\mathrm{c} \) have the conventional and the
quantum metric contributions, and there are parameter regimes in which \( I_\mathrm{c} \) increases even when \( \mathcal{G} \) decreases. We first demonstrate the critical current anomaly by a simple modified Lieb-
lattice model both analytically and numerically. The incredible consistency with the experimental results is demonstrated using a realistic six-band model of twisted
bilayer graphene. Therefore, we suggest that the critical current anomaly observed in the experiment provide strong evidence of QMJC which were ignored in well-established theories of Josephson junctions.
Read the full abstract ▾
All authors Zhong C.F. Li, Yuxuan Deng, Dmitri K. Efetov, K. T. Law
Mesoscale and Nanoscale Physics
Multiphysics Modeling of Thermo-Viscoelastic Damage in Functionally Graded Abradable Coatings with Probabilistic Geometric Tolerance Analysis
Amjad El-Mellouhi, Yassine Adjal, Khaled Dhibi et al. (+1 more)
In aircraft engines, functionally graded abradable coatings are used to control blade-tip clearance, but their durability is governed by effects that are often treated separately in existing models, including temperature-dependent viscoelastic softening, progressive damage, deposition-induced microstructural modulation, and
geometric tolerances. This study integrates these effects within a unified multiphysics–probabilistic framework. The solved domain is a local through-thickness coating column driven by prescribed strain and temperature histories that include thermal eigenstrain and coating–substrate expansion mismatch. The results show that periodic property modulation increases end-of-cycle damage relative to the monotonic gradient and concentrates the maximum stress within a localized modulation crest. Propagating symmetric
geometric tolerances through the coupled solver produces a strongly right-skewed damage distribution and a higher classification-level exceedance probability for the modulated gradient than for the monotonic gradient. This exceedance behavior cannot be obtained from a deterministic analysis performed at nominal geometry. The implementation is verified through spatial and temporal refinement, closed-form unit tests, nested Monte Carlo convergence with Wilson confidence intervals, and a hold-out-validated
polynomial response surface. Numerical verification is clearly distinguished from experimental validation, and the simulated case is presented as a generic
benchmark rather than an identified material model. The framework links deposition parameters and tolerance bands to damage-exceedance risk, supporting reliability-oriented screening of graded and multilayer coating systems.
Read the full abstract ▾
All authors Amjad El-Mellouhi, Yassine Adjal, Khaled Dhibi, Fedwa El-Mellouhi
Disordered Systems and Neural Networks
Composite-State Localization Beyond the External Landscape in Non-Hermitian Quasicrystals
Tian Zhou, Xue-Bin Wang, Zhongmin Yang et al. (+1 more)
A composite excitation need not inherit the localization behavior of its constituents. We show that an interacting non-Hermitian quasiperiodic ladder realizes a controllable and reversible localization inversion between composite and unbound excitations, where internal configuration, rather than only the external potential, becomes a control parameter for localization. Opposite complex potentials on the two legs cancel at first order for a same-rung pair but act directly on separated particles, allowing extended composite states to persist while the unpaired sector becomes localized. A strong-coupling theory identifies the composite state as an emergent weakly modulated non-Hermitian quasicrystal generated by virtual unpaired configurations. Breaking the potential antisymmetry restores a direct modulation of the composite band and reverses the localization hierarchy. Engineering configuration-space pathways further stabilizes an extended composite band embedded within a localized continuum, the inverse of the conventional bound-state-in-the-continuum scenario. Our results establish internal configuration as a reversible control parameter for localization.
Read the full abstract ▾
All authors Tian Zhou, Xue-Bin Wang, Zhongmin Yang, Tao Liu
Strongly Correlated Electrons
Momentum-Selective Electron and Spin Dynamics under Ultrafast Photoexcitation
Gusein Bedirkhanov, Nagamalleswararao Dasari, Alexander I. Lichtenstein et al. (+1 more)
Recent advances in time-resolved spectroscopies have enabled direct access to the momentum-selective nonequilibrium dynamics of correlated
quantum materials, revealing a strongly momentum-dependent response of electrons and collective excitations. Interpreting these observations requires a real-time theoretical framework that consistently captures the interplay between strong local electronic correlations and nonlocal collective fluctuations, a capability that remains beyond state-of-the-art nonequilibrium approaches. Using a recently developed real-time many-body framework, we resolve the momentum-selective ultrafast dynamics of a photoexcited correlated electron system. We predict a transient nodal-antinodal anisotropy in electronic heating, providing a microscopic explanation for the momentum-dependent response debated in time-resolved photoemission and Raman experiments, and identify the nonthermal spectral-weight transfer responsible for the transient antinodal in-gap states observed in ultrafast photoemission. We further uncover a momentum-selective
magnetic response, in which
antiferromagnetic fluctuations undergo a strongly nonthermal, quench-like excitation far above the electronic temperature while preserving their correlation length, before relaxing through a momentum-space
magnon cascade toward lower-momentum modes. Finally, by tracking the real-time local
spin susceptibility, we identify a dynamical, experimentally accessible signature of local-moment formation and its photoinduced melting. Our results establish a unified microscopic picture of ultrafast electronic and
magnetic dynamics, providing a framework for interpreting momentum-resolved pump-probe experiments.
Read the full abstract ▾
All authors Gusein Bedirkhanov, Nagamalleswararao Dasari, Alexander I. Lichtenstein, Evgeny A. Stepanov
Materials Science
Machine Learning Framework for Magnetic Candidate Discovery in Cerium-Based Compounds
Joshua A. Torres, Yaser M. Banad, Benjamin O. Tayo et al. (+1 more)
Cerium (Ce), the most abundant lanthanide, offers significant potential for addressing shortages in high-performance
magnetic materials, particularly through the discovery of compounds suitable for gap magnets. However, predicting Ce-based ferromagnets with uniaxial
magnetic anisotropy remains challenging because their
magnetic behavior depends strongly on
crystal structure, exchange geometry, and electronic interactions. Here, we present a physics-guided computational framework to screen known Ce-based
crystal structures and identify promising Ising ferromagnets for future synthesis. A Random Forest classifier uses seven structural and SOAP descriptors, including unit-
cell volume, density, atomic sites, space group, atomic density, Ce SOAP overlap, and transition-metal SOAP overlap, to prioritize candidate compounds. Selected crystallographic structures are then analyzed using Ising-model Monte Carlo simulations to characterize phase behavior and critical properties. Critical exponents extracted from simulated phase transitions provide quantitative insight into
magnetic regimes and anisotropy-related effects. We further employ autoencoders trained on affinity-based features from simulated
spin configurations to identify latent signatures of phase
evolution and transition behavior. Together, this framework integrates structural screening, statistical-mechanical simulation, and machine learning to accelerate the identification of promising Ce-based
magnetic materials and provide candidates for experimental synthesis and validation.
Read the full abstract ▾
All authors Joshua A. Torres, Yaser M. Banad, Benjamin O. Tayo, Tej Nath Lamichhane
Superconductivity
Effects of high-pressure synthesis on phase formation and superconducting properties of PrFeAsO1-xFx
Priya Singh, Konrad Kwatek, Tatiana Zajarniuk et al. (+3 more)
Motivated by recent reports of enhanced superconducting performance in several families of iron-based
superconductors (IBS) processed by high-pressure (HP) synthesis, we investigate the influence of high gas pressure and high-temperature synthesis (HP-HTS) process on the structural, microstructural, electrical transport, and
magnetic properties of Pr-based oxypnictide PrFeAsO1-xFx (Pr1111) using the processing conditions of 0.5 GPa for 1 h previously optimized for other IBS families. Representative underdoped (x = 0.2), optimal doped (x = 0.3), and overdoped (x = 0.5) compositions from the ambient-pressure electronic phase diagram of Pr1111 are selected to evaluate its composition-dependent effects of HP-HTS. The results demonstrate that HP-HTS enhances fluorine incorporation, improves phase formation, and produces a denser microstructure with improved grain connectivity in the underdoped and optimal doped compositions.
Magnetic measurements reveal increased in the superconducting transition temperature (Tc) of ~1 K for x = 0.2 and ~6 K for x = 0.3, whereas only a marginal improvement in the critical current density is observed. Electrical resistivity measurements of the underdoped composition show a slight increase in Tc accompanied by a broader resistive transition, indicating residual structural inhomogeneity. In contrast, the overdoped composition exhibits increased
impurity phase segregation, accompanied by suppression of superconductivity. These results demonstrate that the effectiveness of HP-HTS in Pr1111 is strongly composition dependent and governed by the interplay among fluorine incorporation, phase stability, and microstructural
evolution, highlighting the need for further optimization of the HP-HTS processing conditions.
Read the full abstract ▾
All authors Priya Singh, Konrad Kwatek, Tatiana Zajarniuk, Tomasz Cetner, Jan Mizeracki, Shiv J. Singh
Statistical Mechanics
Low-frequency output fluctuations in an open exclusion process with particle pausing
Quentin Thommen
Slow internal states reshape both the mean throughput and the temporal organization of a driven
lattice gas. Exit-counting statistics reveal this effect in a finite open totally asymmetric simple exclusion process whose particles reversibly switch between active and paused states. Increasing pausing lowers the mean current smoothly, whereas the long-window Fano factor is strongly nonmonotonic. At the reference boundary rates, the maximum remains near a measured mean paused population \(N_p=L\rho_{\rm paused}\simeq1.5\)–\(2\) across
lattice lengths L=50-500, while the corresponding pausing rate scales as \(k_p^{\rm max}\propto L^{-1}\). A minimal constant-birth, linear-death approximation translates an order-one collective crossover into this finite-size displacement and gives \(N_p^\star\simeq1.50\) in the independent-pause, strong-blocking limit. The simulations delimit this approximation: the pause number is overdispersed, and at fixed \(N_p\), slower unpausing increases both the correlation time and the noise amplitude. Residence-time and structural analyses further separate the relevant slow variables. The pause-free versus pause-containing residence-time scale tracks the fitted output-correlation time, whereas the noise amplitude follows fluctuations, rather than the mean size, of the largest particle cluster. Low-frequency output noise therefore identifies an intermittent finite-size regime shaped jointly by slow-defect kinetics and traffic-jam reorganization.
Read the full abstract ▾
Materials Science
Multimodal deep learning framework to predict strain localization of Mg/LPSO two-phase alloys
Daiki Kuriki, Fabien Briffod, Takayuki Shiraiwa et al. (+1 more)
This study proposes a method for predicting three-dimensional (3D) local strain distribution under compressive deformation of as-cast Mg/LPSO two-phase
alloys from 3D microstructure images. The 3D local strain distribution was obtained by applying the digital volume correlation method to X-ray CT images before and after compression tests. Three microstructure descriptors were extracted from the 3D microstructure images around each strain measurement point: volume fractions of the phases, persistent diagrams that can express the connectivity of the phases, and two-phase spatial correlation that can express the spatial distribution of the phases. A deep learning model was then constructed to predict local strain from the three microstructure descriptors. Since two types of descriptors were used in this study, numerical data and image data,
multimodal deep learning was employed to make predictions. Thus, the use of multiple microstructure descriptors enabled predictions to be made with higher accuracy than when predictions were made from a single descriptor. Feature importance of the descriptors was assessed through correlation analysis and occlusion sensitivity analysis. The results revealed that high strain tended to occur in the region where the hard phase, LPSO phase, had a large elongated phase oriented at a 45{\deg} direction to the loading direction. This result is consistent with other previous studies and indicates that the proposed method is effective in elucidating the relationship between the microstructure and the deformation behavior of the material.
Read the full abstract ▾
All authors Daiki Kuriki, Fabien Briffod, Takayuki Shiraiwa, Manabu Enoki
Materials Science · Cross-listed from physics.chem-ph
Oxygen Reduction Reaction on Platinum Nanocatalysts Produces Long-Lived, Hysteretic Oxygenated Adsorbates
Jaehyeon Kim, Lalith Krishna Samanth Bonagiri, Fujia Zhao et al. (+1 more)
Aqueous electrocatalysis generates oxygenated intermediates at catalyst surfaces. While intermediate species on single-
crystal catalysts have been observed, the nature and
evolution of surface oxygenated species on industrially relevant nanoparticle (NP) catalysts remain largely unknown. Here, using in situ Raman spectroscopy, we tracked the formation and potential-dependent
evolution of oxygenated adsorbates in alkaline media on NP catalysts with an active platinum (Pt) surface. By comparing spectroscopic features in Ar- vs O2-saturated electrolytes, we determined three key intermediates produced by the oxygen reduction reaction (ORR): adsorbed OOH, OH, and O2. In contrast to the conventional wisdom that intermediates exist only during catalytic reactions, we found these oxygenated adsorbates to be highly long-lived and hysteretic, and to persist even after the termination of ORR. This adsorbate-retention effect exhibits a modest dependence on the surface oxidation state and the electrolyte cations (K+ vs Li+), and is likely facilitated by the heterogeneous nature of the catalyst surface. The results highlight the complexity of surface adsorption structures on realistic catalysts, which often extends beyond that captured by measurements or simulations on model single-
crystal surfaces.
Read the full abstract ▾
All authors Jaehyeon Kim, Lalith Krishna Samanth Bonagiri, Fujia Zhao, Yingjie Zhang
Strongly Correlated Electrons
Quantum geometric localization length and localization criticality in an ideally flat Chern band
Xu-Cheng Wang and Yang Qi
We propose that the localization length in an isolated, ideally flat Chern band is set by
quantum geometry. We explore the corresponding localization transition and its critical scaling by applying transfer
matrix calculations in the maximally localized hybrid Wannier basis, whose spatial spread is exactly characterized by a
quantum geometric length. Remarkably, upon tuning the
quantum metric of the Chern band, we observe a crossover from a universal regime controlled by the Dirac fixed point to a non-universal regime with continuously varying critical exponents. Within the universal regime, the localization length exhibits a pronounced linear dependence on the
quantum geometric length, supporting its
quantum geometric nature. These findings provide a novel
quantum geometric perspective on the localization in
quantum Hall systems such as twisted moiré superlattices, and shed new light on the long-standing controversy over the criticality of the integer
quantum Hall transition.
Read the full abstract ▾
Materials Science · Cross-listed from physics.plasm-ph
Beam experiments for reactive ion etching of silicon (Si)-based materials by silicon halide ions
Kazuhiro Karahashi, Tomoko Ito and Satoshi Hamaguchi
Etching yields of Si, SiO2, and Si3N4 have been determined for silicon ion (Si+), halogen ions (F+, Cl+, and Br+) and silicon halide ions (SiF+, SiF3+, SiCl+, SiCl3+, SiBr+, and SiBr3+) irradiation in 300 to 1000 eV using a mass-selected ion beam apparatus that can irradiate a single species ion to sample surfaces under an ultra-high
vacuum condition. Si+ irradiation below 1000eV deposits silicon atoms on Si, SiO2, and Si3N4 surfaces. The etching yields of silicon tri-halide ions (SiF3+, SiCl3+, and SiBr3+) above 1000 eV are larger than those of halogen ions, respectively, and these etching yields depend on the incident ion energy and the etching material (especially Si3N4). At low incident energy, silicon mono-halide ions (SiF+, SiCl+, and SiBr+) deposit silicon on substrates, and the etching threshold energy depends on the halogen species. This information contributes to a database of experimental values needed to increase the precision of an etching process and a profile simulator.
Read the full abstract ▾
Materials Science
Local coordination and migration-network topology shape Li-ion transport and delithiation in the low-energy $\varepsilon$-LiMnO$_2$ polymorph
Fukuan Wang, Busheng Wang and Yong Liu
In rocksalt-derived
oxide cathodes, the local Li-migration environment around an O$_4$ tetrahedral intermediate is commonly classified by the number of face-sharing transition-metal (TM) neighbors. In LiMnO$_2$, the TM species is Mn, and 0-TM denotes the absence of face-sharing Mn neighbors. However, migration and delithiation may also depend on higher-shell coordination and tetrahedral connectivity. Using the recently reported low-energy $\varepsilon$-LiMnO$_2$ polymorph as a model, we examine these factors through bond-valence site-energy and bond-valence pathway analyses combined with first-principles calculations. The resulting migration maps and tetrahedral statistics reveal distinct
topologies across four LiMnO$_2$ polymorphs. Although the $\varepsilon$ phase and the lithiated-spinel phase Li$_2$Mn$_2$O$_4$ (hereafter spinel) have identical tetrahedral-type fractions, their 0-TM motifs form quasi-one-dimensional chains and a three-dimensional network, respectively. Climbing-image nudged elastic band calculations yield $\varepsilon$-phase barriers of 0.35–0.36~eV, compared with 0.41–0.53~eV in spinel, a difference that may be associated with distinct next-nearest corner-sharing shells. Ab initio molecular dynamics yields an apparent activation energy of 0.32~eV, while direction-resolved mean-squared displacements show preferential Li migration along $c$, supporting low-barrier quasi-one-dimensional
diffusion. Delithiation calculations further show that differences in 0-TM connectivity and Li–Li separation between the $\varepsilon$ phase and spinel are associated with Li-site
evolution and calculated voltage steps. These results link local environments and the spatial connectivity of 0-TM motifs to Li migration and delithiation, providing a structural perspective for metastable cathode design.
Read the full abstract ▾
Materials Science
Predicting large-supercell defect formation energies from machine-learning charge density models trained on small supercells
Junjie Zhou, Menglin Huang and Shiyou Chen
First-principles defect calculations are often limited by the cost of the large supercells required to suppress image interactions. Machine-learning interatomic potentials (MLIPs) provide another alternative, but training defect MLIPs typically requires thousands of structures and weeks of data generation. Since charge density is the key to density-functional-theory (DFT), we propose a machine-learning charge density (MLCD) route for predicting defect formation energies with higher data efficiency. We optimize the training set by integrating small supercells of varying sizes for better extrapolation, allocating their proportions based on spatial charge-density analysis. With only 96 supercells containing 16–96 atoms as the
dataset, MLCD accurately predicts the formation energies of four intrinsic defects in 360-atom supercells, with defect-wise mean absolute error below 0.05 eV. In contrast, MLIPs trained on the same
dataset can err by more than 1 eV. These results show that charge-density learning enables more robust cross-size transfer than direct energy-force fitting and that mixed-size data design can substantially reduce the cost of defect prediction.
Read the full abstract ▾
Strongly Correlated Electrons
Metallic Gross-Neveu criticality and superconductivity on the $\mathrm{SO}(3)$ SLAC fermion
Feng-Yu Zhang, Yin-Kai Yu, Zi-Xiang Li et al. (+1 more)
The realization of Dirac criticality beyond the conventional Gross-Neveu-Yukawa (GNY) paradigm has become a major frontier in condensed matter physics. In this work, we introduce an $\mathrm{SO}(3)$-symmetric
bilayer SLAC
fermion model with tunable inter-layer interactions that exhibits a rich
quantum phase diagram. As the interaction strength increases, the system undergoes two distinct phase transitions. The primary transition is a continuous boundary separating a Dirac semimetal (DSM) from an $\mathrm{SO}(3)$-broken ordered phase. Crucially, this transition evades the standard GNY universality class because the emergent order only gaps out a subset of the itinerant
fermions. Using large-scale
quantum Monte Carlo (QMC) simulations, we establish that this transition belongs to the Gross-Neveu-$\mathrm{SO}(3)$ universality class with $N=6$ irreducible Dirac cones and precisely extract the corresponding critical exponents. At stronger couplings, a second transition drives the system into an inter-layer $\mathrm{SO}(3)$-symmetric superconducting (SC) state. We provide strong numerical evidence that this transition is first-order. Our study provides new insights into the exploration of Dirac criticality beyond the standard GNY universality class, and also offers a distinct platform for investigating $\mathrm{SO}(3)$-symmetric superconductivity.
Read the full abstract ▾
All authors Feng-Yu Zhang, Yin-Kai Yu, Zi-Xiang Li, Shuai Yin
Statistical Mechanics
Turning angle analysis reveals hidden anisotropies in the anomalous diffusion of molecules in live cells
Michał Balcerek, Adrian Pacheco-Pozo, Agnieszka Wyłomańska et al. (+1 more)
Molecular motion within living
cells provides a window into the physical principles underlying intracellular organization and transport. Yet a fundamental limitation remains: measured trajectories are often short, noisy, and randomly oriented, rendering spatial anisotropies inaccessible to conventional analyses. We show that turning-angle statistics provide a robust approach for uncovering anisotropies in anomalous
diffusion. Using a two-dimensional anisotropic fractional Brownian motion model with random orientations, we show theoretically and through simulations that turning-angle distributions preserve signatures of anisotropy. We apply this approach to single-particle tracking data, including
quantum dots in the cytoplasm of HeLa
cells and membrane
proteins in hippocampal
neurons. Turning angles reveal hidden anisotropies in the motion of
quantum dots and Nav 1.6 channels, and in specific dynamical states of glycoprotein CD4. These results establish turning-angle analysis as a powerful strategy for detecting organization in complex environments and reveal that anisotropic anomalous
diffusion is an overlooked feature of intracellular dynamics.
Read the full abstract ▾
All authors Michał Balcerek, Adrian Pacheco-Pozo, Agnieszka Wyłomańska, Diego Krapf
Soft Condensed Matter
Reactive polar mesogenic self-assembly approach enables domain-programmable polymer ferroelectrics
Fan Ye, Minghui Deng, Yuyang Zheng et al. (+13 more)
Ferroelectric
polymers combine switchable polarization with the processability of soft materials, but their development has been dominated by poly(vinylidene fluoride) and related fluoropolymers, whose crystalline polar phases restrict mechanical compliance and domain design with spatial precision. Here we establish a generic design principle for creating intrinsically flexible ferroelectric
liquid-
crystal polymers through reactive polar mesogenic self-assembly. The approach creates polyfluoroalkyl-free
polymer films in which robust ferroelectric order arises from
liquid-crystalline molecular organization rather than crystalline phase formation. By transferring ferroelectric order from fluid mesogenic states into
polymer networks, the resulting materials combine mechanical adaptability with programmable polar architectures. Especially, the photoalignment technology enables these polar states to be organized into pixelated domain architectures. This work establishes a design space towards soft ferroelectric
polymers that integrate molecularly programmed polar order, mechanical tunability and environmentally conscious chemistry, expanding the design space of adaptive materials for flexible electronics, wearable systems and soft robotics.
Read the full abstract ▾
All authors Fan Ye, Minghui Deng, Yuyang Zheng, Xiujuan Liu, Xiuhu Zhao, Haowei Jiang, Yanyun Hou, Bingyu Zou, Neng-Ang Peng, Shuo Zhao, Kutay Sağd{\i}ç, Danqing Liu, Yang Shen, Yan-Qing Lu, Satoshi Aya, Mingjun Huang
Mesoscale and Nanoscale Physics
All-electrical Coherent Control of a Single Rare-earth Spin Qubit
Yaowu Liu, Dasom Choi, Stefano Reale et al. (+8 more)
Electrical control of single
spin qubits is a major frontier for nanoscale, high-speed, and scalable
quantum devices. Yet, extending it to highly shielded rare-earth 4f electrons remains an experimental challenge across solid-state platforms. Here we demonstrate all-electrical coherent control of a single Er electron
spin, which is exchange-coupled to a nearby Ti atom. Scanning tunneling microscopy-based electron
spin resonance with three-dimensional
magnetic-field control enables comprehensive mapping of the resonance and Rabi frequencies, revealing pronounced anisotropies in both the Er g-tensor and the Er-Ti exchange interaction. The electrical modulation of the anisotropic Er-Ti coupling results in an efficient drive of the Er
spin, allowing us to achieve near-gigahertz Rabi frequencies - a ten-fold improvement over the present record for rare-earth
spin qubits. By establishing anisotropic exchange as a general resource for electrically accessing shielded rare-earth
spins, our results open a new route to ultrafast and local control of rare-earth
spins in solid-state
quantum devices.
Read the full abstract ▾
All authors Yaowu Liu, Dasom Choi, Stefano Reale, Jeongmin Oh, Seorhin Choi, Lei Fang, We-hyo Soe, Arzhang Ardavan, Andreas J. Heinrich, Soo-hyon Phark, Fabio Donati
Quantum Gases
Quantum tribology: acceleration-induced Stokes friction and Magnus force in correlated Bose fluids
V. M. Kovalev, A. N. Osipov, O. V. Kibis et al. (+1 more)
The Landau criterion, a cornerstone of
quantum fluid dynamics, dictates that dissipation is forbidden for uniform motion below a critical velocity. Yet, the fundamental question of how acceleration reshapes the principles of
quantum friction has remained open since Landau and Pitaevskii's seminal works. Here, we establish a theoretical framework for the
quantum tribology of non-inertial motion, describing a probe particle undergoing composite translation and rotation within a weakly interacting Bose condensate. Using the nonlinear Gross-Pitaevskii equation, we show that centripetal acceleration fundamentally modifies the energy-momentum constraints on elementary excitations. This leads to a finite drag force in the subsonic regime of the probe particle motion, and a characteristic
quantum stick-slip behaviour in the deeply supersonic regime – a direct generalization of the classical Landau-Pitaevskii picture. Beyond this dissipative response, we uncover a fundamentally distinct mechanism: the nonlinearity of the
quantum fluid, combined with the broken
symmetry of the trajectory, gives rise to a non-dissipative anomalous transverse force. This
quantum Magnus-like response, emerging from the second-order density perturbation, performs no work and is rooted in the
geometric asymmetry of the dynamically induced flow. Our findings lay the foundation for a universal program in
quantum tribology of accelerated motion, establishing a direct and experimentally testable connection among non-inertial dynamics, nonlinear response, and topological
symmetry breaking across platforms ranging from ultracold atoms and
exciton-polariton condensates to cosmological analog systems.
Read the full abstract ▾
All authors V. M. Kovalev, A. N. Osipov, O. V. Kibis, I. G. Savenko
Materials Science
Gate-tunable electronic properties of epitaxial Bi (111) films using a printable hexagonal boron nitride ionogel
Jagannath Jena, Heather E. Kurtz, Siddhesh Ambhire et al. (+9 more)
Achieving effective electrostatic control of carrier transport in semimetals remains challenging due to strong screening and multiband effects. We report efficient low voltage top gated control of electronic transport in epitaxial Bi (111) thin films grown on GaAs (111) substrates using a printable hexagonal boron nitride ionogel. Magnetotransport measurements reveal pronounced nonlinear
Hall conductivities arising from multiband electron and hole contributions. Remarkably, the application of a small gate voltage (less than 0.4 V in magnitude) leads to a systematic
evolution of the low field
Hall conductivity slope and the electron-hole compensation point. The response to gate voltage depends upon thickness and temperature. The observed behavior cannot be explained by a conventional
Fermi level shift with rigid bands and instead indicates a non rigid band response associated with multiband effects and a gat tunable Rashba
spin orbit coupling. Our results establish printable ionogel gating as a powerful approach to tune multiband transport in topological semimetals.
Read the full abstract ▾
All authors Jagannath Jena, Heather E. Kurtz, Siddhesh Ambhire, Justin S. Wood, Fateme Mahdikhany, Junyi Yang, Eugene Ark, Vinod K. Sangwan, J. Samuel Jiang, Steven S.-L. Zhang, Mark C. Hersam, Anand Bhattacharya
Materials Science
Metastability limit of pristine 2D noble metals with high-energy facet: dominance of the Bell-Evans-Polanyi principle
Xiaoliang Zhong
Using density functional theory, we predict that ultrathin (110) sheets of Rh, Pd, Ag, and Ir tend to transform into their (100) counterparts via
lattice contraction. An approximately linear relationship between the transformation barrier and the energy difference between (110) and (100) sheets is revealed, demonstrating that the Bell-Evans-Polanyi (BEP) principle dominates. Furthermore, the critical thicknesses for these metals are also described by the BEP principle: below these thicknesses, the (110) sheets are no longer metastable and undergo spontaneous structural transformation.
Read the full abstract ▾
Statistical Mechanics · Cross-listed from quant-ph
Biorthogonal-only Floquet Dynamical Quantum Phase Transitions
Jiangrong Wen, Qidong Yuan, Zi-Xiang Hu et al. (+1 more)
Non-Hermitian dynamical
quantum phase transitions (DQPTs) are intrinsically sensitive to the choice of inner product under nonunitary time
evolution. Although the biorthogonal formulation based on associated states provides a normalized Loschmidt echo with a probabilistic interpretation, previous studies have found biorthogonal and self-normal DQPTs to occur in the same parameter regimes, suggesting that the two forms of dynamical criticality are concomitant. Here we demonstrate that this is not the case. In an exactly solvable periodically driven non-Hermitian Su-Schrieffer-Heeger chain, we uncover a finite biorthogonal-only Floquet DQPT regime, where the biorthogonal Loschmidt rate becomes nonanalytic while the self-normal Loschmidt rate remains smooth. The critical conditions are obtained analytically, showing that the onset of biorthogonal Floquet DQPTs is locked to the exceptional lines of the effective Floquet
Hamiltonian, whereas self-normal criticality has no corresponding spectral boundary. Moreover, for each critical momentum, the biorthogonal DQPT exhibits a pair of critical times within every driving period, whereas the self-normal DQPT exhibits only one. Our results establish a fundamental distinction between biorthogonal and self-normal DQPTs, thereby opening a route toward new nonequilibrium
quantum phenomena in non-Hermitian systems.
Read the full abstract ▾
All authors Jiangrong Wen, Qidong Yuan, Zi-Xiang Hu, Jian-Jun Dong
Materials Science
Spin selective non-van der Waal electride nature in manganese under ambient pressure
Shishir Timilsena, Dinesh Thapa, David James Faller et al. (+3 more)
Electrides are an unusual class of ionic materials in which electrons localized in non-
nuclear, interstitial regions act as anions within the
crystal lattice. Here, we employ first-principles
quantum mechanical calculations to investigate the structural, electronic,
magnetic, and electride characteristics of elemental manganese (Mn) at an ambient pressure (0 GPa), focusing on its three crystalline phases: cubic ($\alpha$)-Mn ($I\bar{4}3m,no.217$), cubic ($\beta$)-Mn ($P4_132, no.213$), and hexagonal ($hex$)-Mn ($P6_3/mmc, no.194$). Our calculations reveal pronounced interstitial-electron character in all three phases, accompanied by
spin-selective electron localization function (ELF), establishing elemental Mn as a non-van der Waals electride system. Bader charge analysis indicates substantial electron redistribution from the Mn host framework toward the interstitial anionic-electron (IAE) regions, with an effective charge transfer of approximately $-1.645e$, $-1.477e$, and $-1.083e$ per interstitial basin in $\alpha$-Mn, $\beta$-Mn, and $hex$-Mn, respectively. The electride character is further supported by the electronic density of states, where the IAE-associated states exhibit finite contributions near the
Fermi level ($E_F$) and coexist with Mn-derived states, demonstrating their direct participation in the low-energy electronic structure. The combined electron localization function (ELF), effective charge transfer, and electron population due to IAE at $E_F$ therefore provide consistent evidence for interstitial anionic electrons in elemental Mn. To the best of our knowledge, this work provides the first systematic identification of
spin-selective electride character in elemental Mn at ambient pressure, highlighting the possibility of exploiting its interstitial-electron states for unconventional electronic and
magnetic functionalities.
Read the full abstract ▾
All authors Shishir Timilsena, Dinesh Thapa, David James Faller, Prabesh Adhikari, Nicholas Dimakis, Svetlana Kilina
Quantum Gases
Coherent Control of Domain-Wall Transport in an Ultracold Bose Gas
O. Farion, M. Pourzand and J. M. McGuirk
Domain walls are carriers of
spin transport whose controlled manipulation underlies a wide range of spintronic and information-processing technologies. Here we demonstrate tunable domain-wall transport in a weakly interacting nondegenerate ultracold Bose gas. We initialize a three-domain pseudo-
spin-1/2 texture and observe spontaneous propagation of long-lived domain walls driven by exchange-mediated
spin currents. By varying the orientation of the
spin domains, we control the balance of
spin currents across the walls and thereby tune their trajectories, including reversals of the initial direction of motion. Measurements reveal a crossover from an exchange-stabilized regime, in which coherent
spin-exchange collisions suppress wall motion, to a
diffusion-dominated regime characterized by rapid transport at thermal velocities. Numerical solutions of a
quantum Boltzmann equation reproduce the observed dynamics and identify transverse phase gradients as an important control parameter governing domain-wall propagation. These results establish coherence and phase engineering as tools for programming
spin transport in ultracold gases and provide a route toward controllable domain-wall dynamics in atomtronic systems.
Read the full abstract ▾