Mesoscale and Nanoscale Physics
Geometry-Driven Charge and Spin Transport in $\beta12$ Borophene Quantum Dots
Seyed Mahdi Mastoor and Amirhossein Ahmadkhan Kordbacheh
Theoretical research has been conducted to study how geometry affects charge and
spin transport in $\beta\mathrm{12}$ borophene
quantum dots, which are confined systems. The study examined two distinct central regions, which included a circular disc and a regular hexagonal area that connected to semi-infinite zigzag and armchair borophene nanoribbon leads. The system was described by a five-band tight-binding
Hamiltonian parameterized using first-principles data, and the transport properties were calculated within the non-
equilibrium Green's function framework.
Spin resolved transmissions and
spin polarization were computed for a range of lead widths and proximity-induced exchange field strengths. The analysis revealed distinct transport characteristics determined by geometry and edge configuration: armchair-connected structures exhibited broader and more stable fully
spin-polarized windows compared with zigzag-connected counterparts. Furthermore, critical lead-width thresholds ($\approx 1.01$ nm for zigzag and $\approx 0.87$ nm for armchair) and a moderate exchange field above which complete
spin filtering occurs were identified. The results highlight the strong influence of edge termination and confinement geometry on transport properties and provide useful design guidelines for developing borophene-based nanoscale spintronic devices.
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Strongly Correlated Electrons · Cross-listed from hep-th
Collective dynamics in holographic fractonic solids
Ling-Zheng Xia, Lixin Xu and Wei-Jia Li
Fractonic phases of matter, a class of states in which collective excitations with constrained mobility exist, were originally discovered in the study of
quantum error-correcting codes in solvable
lattice spin models such as Haah's code and the X-cube model. Recently, they have also drawn the
attention of the high-energy physics community due to the UV/IR mixing that arises when coarse-graining these
lattice models. In this work, we consider a (3+1)-dimensional
holographic model of fractonic solids and investigate the low-energy collective dynamics systematically. By computing the quasinormal modes of black holes, we obtain all the hydrodynamic excitations on the boundary, including two acoustic
phonons, a longitudinal diffusive mode, and a subdiffusive collective mode with the dispersion $\omega \sim-ik^4$. In addition, it is found that the latter remains gapless when translational
symmetry is explicitly broken. These results suggest that the subdiffusive mode is inherently protected by the
crystal-dipole
symmetry in solids and is qualitatively unaffected by broken spacetime
symmetries.
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Mesoscale and Nanoscale Physics
Interplay of spin orbit interaction and Andreev reflection in proximized quantum dots
Bogdan R. Bułka, Tadeusz Domański and Karol I. Wysokiński
We investigate a hybrid device consisting of two
quantum dots placed between a BCS
superconductor and a
semiconductor with a strong
spin-orbit interaction. Assuming charge tunneling between
quantum dots through
spin-flip processes, we study the molecular Andreev bound states appearing in the proximized
quantum dots. We show that the
spin-orbit coupling splits a pair of the Andreev states into four in-gap quasiparticles. For the appropriate set of model parameters, two of these internal quasiparticle states merge, forming the zero-energy state. Under such circumstances, we obtain fully
spin-polarized versions of the Majorana quasiparticles, localized on different
quantum dots. This happens solely when the
spin-orbit interaction is equally strong to the magnitude of crossed Andreev reflections, i.e. in the sweet spot. Otherwise, these processes are competitive, as can be observed in changes of the expectation values of the corresponding order parameters. We analyze signatures of such competition manifested under the nonequilibrium conditions for various configurations of the bias voltage. In particular, for the symmetric bias voltage between the normal electrodes and the Cooper pair splitter bias configuration, we reveal duality in the transport properties. Charge transport through the zero-energy state at the sweet spot is contributed by perfectly entangled electrons with an (almost) ideal transmission. Transport studies would thus enable empirical detection of the molecular quasiparticle states and the efficiency of dissipation processes caused by the external normal electrodes.
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Materials Science
A Computational Study for Screening High-Selectivity Inhibitors in Area-Selective Atomic Layer Deposition on Amorphous Surfaces
Gijin Kim, Purun-hanul Kim, Suk Gyu Hahm et al. (+4 more)
Area-selective atomic layer deposition (AS-ALD) is an emerging technology in
semiconductor manufacturing. However, accurately understanding inhibitor reactivity on surfaces remains challenging, particularly when the substrate is amorphous. In this study, we employ density functional theory (DFT) to investigate reaction pathways and quantify the reactivity of (N,N-dimethylamino)trimethylsilane (DMATMS) and ethyltrichlorosilane (ETS) at silanol (-OH), siloxane (-O-), amine (-NH2), and imide (-NH-) sites on both amorphous and crystalline silicon
oxide and silicon nitride surfaces. Notably, both molecules exhibit greater reactivity toward terminal sites (-OH and -NH2) on amorphous surfaces compared to crystalline counterparts. For bridge sites, -O- and -NH-, multiple reaction pathways are identified, with bridge-cleavage reactions being the predominant mechanism, except for DMATMS reactions with nitride surfaces. The reactivity of DMATMS with -NH- sites is comparable to that with -NH2, with both reactions yielding volatile products. This study underscores the importance of amorphous surface modeling in reliably predicting inhibitor adsorption and reactivity on realistic surfaces. Moreover, we outline a computational screening approach that accounts for site-specific precursor-inhibitor interactions, enabling efficient and rational theoretical design of AS-ALD precursor-inhibitor pairs.
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All authors Gijin Kim, Purun-hanul Kim, Suk Gyu Hahm, Myongjong Kwon, Byungha Park, Changho Hong, Seungwu Han
Materials Science
Chemically tailored planar defect phases in the Ta-Fe {\mu}-phase
Christina Gasper, Nisa Ulumuddin, Siyuan Zhang et al. (+5 more)
Intermetallics often exhibit complex
crystal structures, which give rise to intricate defect structures that critically influence their mechanical and functional properties. Despite studies on individual defect types, a comprehensive understanding of the defect landscape in {\mu}-phases, a class of topologically close-packed phases, remains elusive. In this study, we investigated the planar defect structures in the Ta-Fe {\mu}-phase across a compositional range of 46 to 58 at.% Ta using electron microscopy and density functional theory calculations. Electron backscatter diffraction and high-resolution scanning transmission electron microscopy reveal a transition from basal twin boundaries and planar faults containing C14 TaFe2 Laves phase layers at a low Ta content to pyramidal {1\bar{1}02} twins at a higher Ta content. Density functional theory calculations of defect formation energies confirm a chemical potential-driven stabilisation of Laves phase lamellae. The prevalence of pyramidal twins in Ta-rich {\mu}-phase samples is attributed to the competitive nature of different planar defects during solidification. A defect landscape for {\mu}-phases is proposed, illustrating the interplay between site occupancy, dislocation types and planar faults across the chemical potential space. These findings provide fundamental insights into defect engineering in structurally complex intermetallics and open pathways for optimising material properties through chemical tuning.
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All authors Christina Gasper, Nisa Ulumuddin, Siyuan Zhang, Sang-Hyeok Lee, Christina Scheu, Benjamin Berkels, Zhuocheng Xie, Sandra Korte-Kerzel
Statistical Mechanics
The first positive position of a lattice random walk
Claude Godrèche and Jean-Marc Luck
The distribution of the first positive position reached by a random walker starting at the origin is central to the analysis of extremes and records in one-dimensional random walks. In this work, we present a detailed and self-contained analytical study of this distribution for symmetric finite-range
lattice walks, whose steps are drawn from a distribution supported on finitely many integers.
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Other Condensed Matter
Financial Interactions and Collective States: Part II. Banks, Investors and Firms
Pierre Gosselin and Aïleen Lotz
In a previous paper, we applied a field formalism to analyze capital allocation and accumulation within a microeconomic framework of investors and firms. The financial connections were modeled by a field of stakes, representing the links between
agents. We showed that the resulting collective states were composed of interconnected groups of
agents defined by their connections, their returns and disposable capital. However, within this framework, the collective states exhibited structural instability, as capital shortages in specific sectors could trigger cascades of defaults. The present model refines this framework by introducing a third type of
agent, banks, a type of investor that can create money through loans. We show that money creation neither eliminates systemic instability nor prevents the emergence of defaults. In fact, the effect of banks on system stability and defaults is ambiguous: When banks favor firms over investors, money creation stabilizes the system by providing the necessary capital to prevent initial defaults, whereas when banks favor investors over firms, investors' influence is strengthened, potentially amplifying instability and defaults. Moreover, regardless of whether they favor investors or firms, banks may facilitate the propagation of defaults once they have started. Ultimately, because banks are themselves investors, the emergence of highly capitalized, high-return banks can directly generate instability in the system. Beyond these mechanisms, the analysis reveals the structural limits of macroprudential regulation. Highly capitalized, high-return investors and banks may appear more diversified and resilient, yet they constitute the primary source of endogenous instability. The model thus highlights that systemic fragility is inherent to the very structure of financial interdependence and capital flows.
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Materials Science
Ab-initio force prediction for single molecule force spectroscopy made simple
Pooja Bhat, Wafa Maftuhin and Michael Walter
Bond rupture under the action of external forces is induced by temperature fluctuations. We show that measured forces from single molecule force spectroscopy experiments can be predicted from two quantities describing the bond that are the barrier to break the bond in absence of force as well as the maximal force the bond can withstand. The former can be obtained by a force free transition state calculation and the latter is determined by a simple constrained ge- ometry simulates forces (COGEF) calculation. Considering experimental temperature and force loading rate allows the prediction of measured bond rupture forces from a closed expression with very good accuracy.
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Strongly Correlated Electrons · Cross-listed from quant-ph
Pei-Yao Liu
We prove an
entanglement sum rule for $(d-1)$-dimensional
quantum lattice models with finite abelian higher-form
symmetries, obtained by minimally coupling a sector on $p$-simplices carrying a $p$-form $G$
symmetry to a sector on $(p+1)$-simplices carrying the dual $(d-p-2)$-form $\widehat G$
symmetry (with $\widehat G$ being the Pontryagin dual of $G$). The coupling is introduced by conjugation with a
symmetry-preserving operator $\mathcal{U}$ that dresses
symmetry-invariant operators with appropriate Wilson operators. Our main result concerns symmetric eigenstates of the coupled model that arise by acting with $\mathcal{U}$ on direct-product symmetric eigenstates of the decoupled model: provided a topological criterion formulated via the Mayer–Vietoris sequence holds for the chosen bipartition, $\mathcal{U}$ factorizes across the cut when acting on the symmetric state, and the
entanglement entropy equals the sum of the
entropies of the two sectors. This framework explains and generalizes known examples in
fermion-$\mathbb{Z}_2$ gauge theory, identifies when
topology obstructs the sum rule, and provides a procedure to construct new examples by gauging higher-form
symmetries.
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Materials Science
Exploration of the hysteresis of martensite-austenite transition in bulk e̱ta}-Cu-Zn-Al single crystals
O. Goisot, H. vanLandeghem, R. Haettel et al. (+4 more)
Improvement of functional and structural fatigue endurance for applications of ferroelastic materials requires an optimization of their composition. A strategy for finding
alloy compositions that minimize the transformation hysteresis is necessary. We propose an experimental high throughput methodology to explore the model e̱ta}-Cu-Zn-Al system. It is based on an original route to process bulk gradient composition single
crystals to investigate fine variation of composition range coupled with local measurements of the austenite-martensite microstructure by light microscopy during the transformation. The latter method is compared with differential scanning calorimetry measurements. The methodology is applied in an Al-richer range of composition of standard CuZnAl SMA where a minimum of transformation hysteresis is observed.
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All authors O. Goisot, H. vanLandeghem, R. Haettel, F. Robaut, O. Robach, L. Porcar, M. Verdier
Mesoscale and Nanoscale Physics
Real space decay of flat band projectors from compact localized states
Yeongjun Kim, Sergej Flach and Alexei Andreanov
Flatbands (FB) with compact localized eigenstates (CLS) fall into three main categories, controlled by the algebraic properties of the CLS set: orthogonal, linearly independent, linearly dependent (singular). A CLS parametrization allows us to continuously tune a linearly independent FB into a limiting orthogonal or a linearly dependent (singular) one. We derive the asymptotic real space decay of the flat band projectors for each category. The linearly independent FB is characterized by an exponentially decaying projector and a corresponding localization length $\xi$, all dressed by an algebraic prefactor. In the orthogonal limit, the localization length is $\xi=0$, and the projector is compact. The singular FB limit corresponds to $\xi \rightarrow \infty$ with an emerging power law decay of the projector. We obtain analytical estimates for the localization length and the algebraic power law exponents depending on the dimension of the
lattice and the number of bands involved. Numerical results are in excellent agreement with the analytics. Our results are of relevance for the understanding of the details of the FB
quantum metric discussed in the context of FB superconductivity, the impact of disorder, and the response to local driving.
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Materials Science
James P. Connolly, Ahmed Nejim, Alexandre Jaffré et al. (+9 more)
This work reports optical and electronic numerical modelling of a novel emerging structure which is the GaAs nanocrystal on Si tandem
solar cell by epitaxial lateral overgrowth, a technique which allows defect free material growth. The techniqueconsists of creating nucleation sites in a silicon surface SiO2 layer and initiating growth of nanoscalescale seeds, whereby strain energy remains below the Matthews-Blakeslee strain relaxation limit. This leads to AlxGaAs growth in micro-
crystals without generation of material defects. The focus of this presentation is optical and electrical modelling of nanocrystals for applications in the very active field of silicon based multijunction
solar cells, and design of a AlxGaAs/Si two terminal tandem, for compositions ranging from x=0 to x=30% in absorber layers. We present a model of the complete structure in two dimensions, consisting of a Al xGaAs high bandgap subcell connected with a tunnel junction to the low bandgap Si junction. The elaboration of models is described, with an emphasis on the AlxGaAs
crystal featuring a non-planar pn-junction, and a focus on the optical properties of this
lattice of micrometric AlGaAs
crystals and in particular their light trapping properties from the resulting surface texture. The question of AlxGaAs surface coverage is addressed, given that neighbouring AlxGaAs
crystals have different
crystal orientations on a (111) Si surface, such that any coalescence of neighbour AlxGaAs
crystals leads to crippling defects at their interface. The result is that some high energy incident light above the AlxGaAs bandgap is nevertheless transmitted directly to the Si
cell, such that the resulting photogenerated carriers thermalise to the Silicon bandgap, and result in a loss of efficiency. The interface between AlxGaAs and Si subcells is addressed, with an emphasis on current transport efficiency through the nanoseeds and tunnelling currents through appropriately designed SiO2 buffer layers. This work therefore presents a theoretical framework for evaluating the potential of AlxGaAs nanocrystal growth on Si for light trapping, for GaAs silicon two terminal tandem
cell performance including tunnel junctions, and provides models and design rules for efficient AlxGaAs microcrystal arrays as high bandgap subcells for tandem
solar cells on silicon.
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All authors James P. Connolly, Ahmed Nejim, Alexandre Jaffré, J Alvarez, Kleider J.P., Denis Mencaraglia, Laurie Dentz, Geraldine Hallais, Frédéric Hamouda, Laetitia Vincent, Daniel Bouchier, Charles Renard
Strongly Correlated Electrons · Cross-listed from quant-ph
Nonstabilizerness as a diagnostic of criticality and exceptional points in non-Hermitian spin chains
Cătălin Paşcu Moca, Doru Sticlet and Balázs Dóra
We investigate nonstabilizerness, also known as “magic,” to understand criticality and exceptional points in non-Hermitian
quantum many-body systems. Our focus is on parity-time ($\mathcal{PT}$)-symmetric
spin chains, specifically the non-Hermitian transverse-field Ising and XX models. We calculate stabilizer Rényi
entropies in their ground states using non-Hermitian
matrix product state methods. Our findings show that magic exhibits unique and model-specific signs of phase transitions. In the Ising chain, it peaks near the regular Hermitian-like critical line but disappears across exceptional points. In contrast, in the XX chain, it reaches its maximum at the exceptional line where $\mathcal{PT}$
symmetry is broken. Finite-size scaling reveals that these effects become more pronounced with larger systems, highlighting nonstabilizerness as a sensitive marker for both
quantum criticality and non-Hermitian spectral degeneracies. We also investigate magic in momentum space for the XX model analytically and find that it reaches a minimum around exceptional points. Our results indicate that magic takes extremal values at the exceptional points and serves as a valuable tool for examining complexity, criticality, and
symmetry breaking in non-Hermitian
quantum matter.
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Statistical Mechanics · Cross-listed from quant-ph
Real critical exponents from the $\varepsilon$-expansion in an interacting $U(1)$ model with non-Hermitian $Z_4$ anisotropy
Eduard Naichuk, Jeroen van den Brink and Flavio S. Nogueira
In
quantum optics and condensed matter physics non-Hermitian phenomena are often studied under the assumption of an open physical system. However, there are examples of intrinsically non-Hermitian, though often $\mathcal{PT}$ (parity-time) symmetric, not necessarily open systems, in which case the concept of gain and loss relative to an underlying environment is not
primordial. A particularly intriguing example with experimental consequences in the literature is QCD at finite density. Motivated by the existence of such inherently non-Hermitian systems, here we study the critical behavior of a $U(1)$-invariant Lagrangian perturbed by a complex, $\mathcal{PT}$ symmetric $Z_{4}$ anisotropy. We find real critical exponents both in the region of unbroken and broken $\mathcal{PT}$
symmetry. In the former the coupling constants for fixed points or lines are real, whereas in the latter they become complex. Importantly, the most stable fixed point corresponds to the flow at large distances towards an effectively Hermitian $U(1)$ symmetric system. This constitutes an example where both the $U(1)$ and the Hermitian character are emergent features of the theory. This tells us about the importance and physical meaning of some non-Hermitian systems beyond interpretations involving gain and loss.
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Statistical Mechanics · Cross-listed from hep-th
Subsystem fidelity in two-dimensional conformal field theories
Bin Sui, Yihao Wang and Jiaju Zhang
We investigate the short-interval expansion of the subsystem fidelity in two-dimensional conformal field theories (2D CFTs) using the operator product expansion (OPE) of twist operators. We obtain universal contributions from general quasiprimary operators valid for arbitrary 2D CFTs, along with specific results in free massless
boson and
fermion theories. The analytical predictions demonstrate excellent agreement with established analytical results in field theories and numerical calculations in integrable models. Furthermore, we extend the method to
holographic CFTs, where subsystem fidelity serves to analyze the distinguishability of black hole microstates through the AdS/CFT correspondence. This work establishes a unified framework for quantifying
quantum state distinguishability across various 2D CFTs, bridging
quantum information techniques with applications in
quantum gravity.
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Disordered Systems and Neural Networks
Optimal transport by a Lagrangian dynamics of population distribution
Babak Benam and Abolfazl Ramezanpour
Human mobility, enabled by diverse transportation modes, is fundamental to urban functionality. Studying these movements across scales-from microscopic to macroscopic-yields valuable insights into urban dynamics. Local adaptation and (self-)organization in such systems are expected to result in dynamical behaviors that are represented by stationary trajectories of an appropriate effective action. In this study we develop a Lagrangian dynamical model for movement processes, using local population functions as the coordinate variables. An efficient gradient descent
algorithm is introduced to estimate the optimal Lagrangian parameters minimizing a local error function of the dynamical process. We show that even a quadratic Lagrangian, incorporating dissipation, effectively captures the dynamics of synthetic and empirical movement data. The inferred models reveal that inertia and dissipation are of comparable importance, while interactions and randomness in the movements induce significant qualitative changes in model parameters. Our results provide an interpretable and generative model for human mobility, with potential applications in movement prediction.
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Materials Science
Dissociative Mechanism from NH3 and CH4 on Ni-Doped Graphene: Tuning Electronic and Optical Properties
A. Aligayev, U. Jabbarli, U. Samadova et al. (+3 more)
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and dissociation mechanisms from ammonia (NH3) and methane (CH4) on pristine and nickel-doped
graphene. These two-dimensional materials hold significant potential for applications in advanced gas sensing and catalysis. Our analysis reveals that Ni-doped
graphene, validated through work function calculations, is a promising material for gas separation and hydrogen production. The samples with adsorbed molecules are characterized by calculating chemical potential, chemical hardness, electronegativity, electrophilicity, vibrational frequencies, adsorbtion and Gibbs energies by DFT calculations. Methane molecules preferentially adsorb at the hexagonal ring centers of
graphene, while ammonia inter-acts more strongly with carbon atoms, highlighting distinct molecular doping mechanisms for CH4 and NH3. Dynamic simulations show that CH4 splits into CH3+H, with Ni-doped
graphene facilitating enhanced hydrogen transmission, while NH3 dissociates into NH2+H, which may lead to N2H4 formation. Our non-
equilibrium Green's function (NEGF) simulations demonstrate increased H-atom transmission on Ni-doped
graphene during gas interactions. These findings suggest that Ni-doped
graphene is superior to pristine
graphene for applications in gas separation, hydrogen production, and high-sensitivity sensors.
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All authors A. Aligayev, U. Jabbarli, U. Samadova, F. J. Dominguez-Gutierrez, S. Papanikolaou, Qing Huang
Quantum Gases · Cross-listed from quant-ph
Kinetically-induced bound states in a frustrated Rydberg tweezer array
Mu Qiao, Romain Martin, Lukas Homeier et al. (+8 more)
Understanding how particles bind into composite objects is a ubiquitous theme in physics, from the formation of molecules to
hadrons in
quantum chromodynamics and the pairing of charge carriers in
superconductors. The formation of bound states usually originates from attractive interactions between particles. However, the binding can also arise purely from the motion of dopants due to kinetic frustration, which is potentially related to unconventional pairing in moiré materials. Here, we report the first direct observation of kinetically-induced bound states between holes and
magnons using a Rydberg atom array
quantum simulator of the bosonic $t$-$J$ model in frustrated ladders and 2D
lattices. First, we demonstrate the formation of mobile one-hole-one-
magnon bound states. We then construct three-particle one-hole-two-
magnon bound states and reveal the underlying binding mechanism by observing kinetically-induced singlet correlations. Finally, we investigate how mobile dopants structure their
magnetic environment in a
spin-balanced 2D triangular
lattice, showing that a hole induces $120^\circ$
antiferromagnetic order, while a doublon dopant generates in-plane
ferromagnetic correlations. Our results demonstrates compelling evidence of kinetically-induced binding, opening a new avenue to understand novel pairing mechanisms in correlated
quantum materials like
superconductors in moiré superlattices.
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All authors Mu Qiao, Romain Martin, Lukas Homeier, Ivan Morera, Bastien Gély, Lukas Klein, Yuki Torii Chew, Daniel Barredo, Thierry Lahaye, Eugene Demler, Antoine Browaeys
Quantum Gases · Cross-listed from physics.atom-ph
Perturbation-assisted Observation of the Lowest Vibrational Level of the $\mathrm{b}^{3}\Pi_{0}$ State of Ultracold LiK Molecules
Anbang Yang, Xiaoyu Nie, Hao Lin Yu et al. (+6 more)
The narrow transition from the lowest rovibrational level of the $\mathrm{X}^{1}\Sigma^{+}$ electronic ground state to the lowest vibrational level of the $\mathrm{b}^{3}\Pi_{0}$ potential provides opportunities for achieving magic-wavelength trapping of ultracold bialkali molecules for enhancing their rotational coherence times. Guided by existing spectroscopic data of several perturbed and deeply-bound rovibrational states of the $\mathrm{A}^{1}\Sigma^{+}$ potential [Grochola et al., Chem. Phys. Lett., 2012, 535, 17-20], we conducted a targeted spectroscopic search and report the first observation of the lowest vibrational level of the $\mathrm{b}^{3}\Pi_{0}$ state in $^{6}\mathrm{Li}^{40}\mathrm{K}$. The transition frequency from $|\mathrm{X}^{1}\Sigma^{+},\,v=0,\,J=0>$ to $|\mathrm{b}^{3}\Pi_{0},\,v'=0,\,J'=1>$ is determined to be 314,230.5(5)GHz. Assisted by microwave spectroscopy, we resolved the rotational structure of $|\mathrm{b}^{3}\Pi_{0},\,v'=0>$ and extracted a rotational constant of $h\times8.576(44)$ GHz for the $\mathrm{b}^{3}\Pi_{0}$ state. From this, we deducted an energy separation between $|\mathrm{b}^{3}\Pi_{0},v'=0,J'=0>$ and $|\mathrm{X}^{1}\Sigma^{+},v=0,J=0>$ of $hc\times$10,481.03(2) $\mathrm{cm}^{-1}$. Our work provides timely and precise information on the deeply-bound region of the $\mathrm{b}^{3}\Pi_{0}$ triplet excited potential of LiK, and benefits future applications of ultracold LiK isotopologues in
quantum simulation and
quantum computation that demand long coherence times.
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All authors Anbang Yang, Xiaoyu Nie, Hao Lin Yu, Yiming Liu, Victor Avalos, Canming He, Jacek Klos, Svetlana Kotochigova, Kai Dieckmann
Materials Science
Achieving Empirical Potential Efficiency with DFT Accuracy: A Neuroevolution Potential for the $\alpha$-Fe–C–H System
Fan-Shun Meng, Shuhei Shinzato, Zhiqiang Zhao et al. (+4 more)
A neuroevolution potential (NEP) for the ternary $\alpha$-Fe–C–H system was developed based on a database generated from
spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT accuracy. At the same power consumption, simulation speeds using NEP are comparable to, or even faster than, those with bond order potentials. The NEP achieves DFT-level accuracy across a wide range of scenarios commonly encountered in studies of $\alpha$-Fe- and $\alpha$-Fe–C under hydrogen environments. The NEP enables large-scale atomistic simulations with DFT-level accuracy at the cost of empirical potentials, offering a practical tool to study hydrogen embrittlement in steel.
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All authors Fan-Shun Meng, Shuhei Shinzato, Zhiqiang Zhao, Jun-Ping Du, Lei Gao, Zheyong Fan, Shigenobu Ogata
Soft Condensed Matter
PorousGen: An Efficient Algorithm for Generating Porous Structures with Accurate Porosity and Uniform Density Distribution
Shota Arai and Takashi Yoshidome
This work presents a novel
algorithm for generating porous structures as an alternative to the PoreSpy program suite. Unlike PoreSpy, which often produces structures whose porosity deviates from the target value, our proposed
algorithm generates structures whose porosity closely matches the specified input, within a defined error margin. Furthermore, parallel computation enables efficient generation of large-scale structures, while
memory usage is reduced compared to PoreSpy. To evaluate performance, structures were generated using both PoreSpy and the proposed method with parameters corresponding to X-ray ptychography experiments. The porosity mismatch in PoreSpy led to a relative error exceeding 20% in the computed gas
diffusion coefficients, whereas our method reproduced the experimental values within 5%. These results demonstrate that the proposed method provides an efficient, high-precision approach for generating porous structures and supports reliable prediction of material properties. The program called PorousGen is publicly available under the MIT License from https://github.com/YoshidomeGroup-Hydration/PorousGen.
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Materials Science
Deep Learning-Based Extraction of Promising Material Groups and Common Features from High-Dimensional Data: A Case of Optical Spectra of Inorganic Crystals
Akira Takahashi, Yu Kumagai, Arata Takamatsu et al. (+1 more)
We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extraction and clustering analysis to categorize materials into classes based on similarities in both spectral data and chemical characteristics such as elemental composition and atomic arrangement. As a demonstration, we apply this method to an atomistic line graph neural network (ALIGNN) model trained on first-principles calculation data of 2,681 metal
oxides, chalcogenides, and related compounds for optical absorption spectrum prediction. Our analysis reveals key elemental species and their coordination environments that influence optical absorption onset characteristics. The method proposed herein is broadly applicable to the classification and interpretation of diverse spectral data, extending beyond the optical absorption spectra of inorganic
crystals.
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All authors Akira Takahashi, Yu Kumagai, Arata Takamatsu, Fumiyasu Oba
Soft Condensed Matter
Digitization Can Stall Swarm Transport: Commensurability Locking in Quantized-Sensing Chains
Caroline N. Cappetto, Penelope Messinger, Kaitlyn S. Yasumura et al. (+7 more)
We present a minimal model for autonomous robotic swarms in one- and higher-dimensional spaces, where identical, field-driven
agents interact pairwise to self-organize spacing and independently follow local gradients sensed through quantized digital sensors. We show that the collective response of a multi-
agent train amplifies sensitivity to weak gradients beyond what is achievable by a single
agent. We discover a fractional transport phenomenon in which, under a uniform gradient, collective motion freezes abruptly whenever the ratio of intra-
agent sensor separation to inter-
agent spacing satisfies a number-theoretic commensurability condition. This commensurability locking persists even as the number of
agents tends to infinity. We find that this condition is exactly solvable on the rationals – a dense subset of real numbers – providing analytic, testable predictions for when transport stalls. Our findings establish a surprising bridge between number theory and emergent transport in swarm robotics, informing design principles with implications for collective migration, analog computation, and even the exploration of number-theoretic structure via physical experimentation.
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All authors Caroline N. Cappetto, Penelope Messinger, Kaitlyn S. Yasumura, Miro Rothman, Tuan K. Do, Gao Wang, Liyu Liu, Robert H. Austin, Shengkai Li, Trung V. Phan
Superconductivity
Zero resistance when metals mixed with insulators
Ya-Dong Gu, Ji-Hai Yuan and Zhi-An Ren
A false zero resistance behavior was observed during our study on the search of superconductivity in Ge-doped GaNb4Se8. This zero resistance was proved to be caused by open-
circuit in multi-phase samples comprised of metals and
insulators by measuring with four-probe method. The evidence strongly suggests that the reported superconductivity in hydrides should be carefully re-checked.
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Materials Science
Exploring transition pathways in the Landau-Brazovskii model
Zhiyi Zhang, Gang Cui, Kai Jiang et al. (+4 more)
The Landau-Brazovskii model provides a theoretical framework for describing various phases arising from competing short- and long-range interactions in many physical systems. In this work, we investigate phase transitions among various ordered phases within the three-dimensional Landau-Brazovskii model. We construct the phase diagram of this model, which encompasses eight distinct phases, and systematically compute the transition pathways connecting various metastable and stable states using the Landau-Brazovskii saddle dynamics. Along each transition pathway, the critical
nucleus is identified with some detailed analyses of its shape, energy barrier, and Hessian
eigenvalues. Furthermore, we explore how the transition state is influenced by model parameters, revealing systematic trends in critical
nucleus sizes and energy barrier heights. Our results provide a comprehensive characterization of the nucleation mechanisms within the Landau-Brazovskii model and offer valuable insights into the structural transformations of modulated-phase systems.
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All authors Zhiyi Zhang, Gang Cui, Kai Jiang, An-Chang Shi, Pingwen Zhang, Jianyuan Yin, Lei Zhang