Showing 1–50 of 330 results for author: Choi, Y

Near itinerancy and slow singlet formation in the triangular lattice NaRuO2

Authors: Charles C. Tam, Alon Hendler Avidor, Pritam Bhattacharyya, Yongseong Choi, Daniel Haskel, Sven Luther, Hlynur Gretarsson, Liviu Hozoi, Stephen D. Wilson

Abstract: NaRuO$_2$ forms a delafossite-like structure that contains triangular sublattices of edge-sharing RuO$_6$ octahedra. It shows no evidence of magnetic order down to 100 mK and persistent spin fluctuations, suggestive of a quantum disordered magnetic ground state. In order to characterize the physical regime from which this disordered state arises, we use resonant inelastic X-ray scattering (RIXS) a… ▽ More NaRuO$_2$ forms a delafossite-like structure that contains triangular sublattices of edge-sharing RuO$_6$ octahedra. It shows no evidence of magnetic order down to 100 mK and persistent spin fluctuations, suggestive of a quantum disordered magnetic ground state. In order to characterize the physical regime from which this disordered state arises, we use resonant inelastic X-ray scattering (RIXS) and X-ray absorption spectroscopy (XAS) at the Ru-$L_{2,3}$-edge, along with pulsed high-field magnetization to characterize both the local electronic structure and the magnetic interactions. Despite significant spin-orbit coupling inferred from XAS measurements, a spin-orbit exciton, characteristic of a spin-orbit assisted Mott insulator, was not observed with RIXS due to the presence of damped intraorbital excitations, which are characteristic of a metal. Corroborated by models of the high-field magnetization to a random singlet model, we propose a picture of a nearly itinerant system with strong magnetic and charge fluctuations that destabilize long-range magnetic order. △ Less

Submitted 7 July, 2026; v1 submitted 6 July, 2026; originally announced July 2026.

Plaid-Like Spin Splitting and Chirality of Magnon Bands in Antiferromagnetic MnTe$_2$

Authors: Dirk Wulferding, Daehyeon An, Jiwon Choi, Dongmin Mun, Youngsu Choi, Sivasakthi Kuppusamy, Sritharan Krishnamoorthi, Raman Sankar, Myung Joon Han, Se Kwon Kim, Kwang-Yong Choi

Abstract: Altermagnets constitute an emerging class of magnetic materials that combine compensated antiferromagnetic order with spin-split excitations arising from crystalline symmetries. Despite strong theoretical interest, their experimental identification remains challenging. Here, we demonstrate that helicity- and angle-resolved Raman scattering measurements reveal reduced rotational symmetries of magno… ▽ More Altermagnets constitute an emerging class of magnetic materials that combine compensated antiferromagnetic order with spin-split excitations arising from crystalline symmetries. Despite strong theoretical interest, their experimental identification remains challenging. Here, we demonstrate that helicity- and angle-resolved Raman scattering measurements reveal reduced rotational symmetries of magnons and a pronounced imbalance between left- and right-circular polarization channels, indicating momentum-dependent magnon handedness. First-principles DFT+$U$ calculations combined with linear spin-wave theory uncover a characteristic plaid-like spin-splitting structure in momentum space. The resulting magnon spin textures are dictated by the unconventional sublattice symmetries of MnTe$_2$ and closely emulate those of altermagnetic electronic bands. Our work provides evidence of chiral spin-wave excitations unique to this non-coplanar antiferromagnet. △ Less

Submitted 2 July, 2026; originally announced July 2026.

Intrinsic Defect Energetics and Fluorine Doping Effects in Li2CO3 and Li2O2: A First-Principles Study

Authors: Youjeong Choi, Tasuku Sugiura, Keisuke Mukai, Nanako Ishihara, Shuji Nakanishi, Teruyasu Mizoguchi

Abstract: Lithium carbonate, Li2CO3, is a thermodynamically stable carbonate phase whose defect energetics are closely related to its stability and decomposition behavior in various lithium-based electrochemical systems. These properties of Li2CO3 are particularly important in lithium-oxygen battery environments. In these systems, Li2CO3 can form as a parasitic discharge product alongside Li2O2, the primary… ▽ More Lithium carbonate, Li2CO3, is a thermodynamically stable carbonate phase whose defect energetics are closely related to its stability and decomposition behavior in various lithium-based electrochemical systems. These properties of Li2CO3 are particularly important in lithium-oxygen battery environments. In these systems, Li2CO3 can form as a parasitic discharge product alongside Li2O2, the primary discharge product, leading to performance degradation. However, compared with Li2O2, the intrinsic defect thermodynamics of Li2CO3 and how chemical doping modifies its defect energetics remain insufficiently understood. In this study, first-principles calculations were performed to systematically analyze the intrinsic point-defect energetics of Li2CO3 and to evaluate the effects of fluorine doping on vacancy formation energies in Li2CO3 and Li2O2. Intrinsic defect analysis reveals that defect behavior is predominantly governed by lithium-related defects. Upon fluorine doping, lithium and carbon vacancy formation energies decrease selectively in Li2CO3, partially destabilizing the carbonate framework, while a reduction in lithium vacancy formation energy is also observed in Li2O2. These results suggest that fluorine doping modulates the defect energetics of both discharge products, potentially providing a thermodynamic basis for controlling the stability of Li2CO3 and Li2O2 under thermodynamic conditions representative of lithium-oxygen batteries. △ Less

Submitted 24 June, 2026; originally announced June 2026.

Comments: 30 pages, 7 figures, 9 pages of Supporting Information

A Hybrid GNN-FEM Framework for Phase-Field Fracture Simulation. Physics-Preserving Hybridization for Generalizable Surrogate Modeling

Authors: Hyeonbin Moon, Yongjin Choi, Seunghwa Ryu

Abstract: Scientific machine learning (SciML) has emerged as a promising approach for accelerating simulations of complex physical systems, yet achieving physically consistent and generalizable predictions for nonlinear, history-dependent problems remains a central challenge. In this study, we propose a hybrid GNN--FEM framework for efficient and generalizable phase-field fracture modeling. While phase-fiel… ▽ More Scientific machine learning (SciML) has emerged as a promising approach for accelerating simulations of complex physical systems, yet achieving physically consistent and generalizable predictions for nonlinear, history-dependent problems remains a central challenge. In this study, we propose a hybrid GNN--FEM framework for efficient and generalizable phase-field fracture modeling. While phase-field approaches provide a robust variational framework for simulating complex crack evolution, their high computational cost limits practical applications because they require solving coupled, nonlinear, and history-dependent systems within an incremental finite element procedure. To address this challenge, a graph neural network surrogate is integrated into the conventional staggered scheme, replacing the phase-field update at each load increment while retaining the FEM-based displacement solver to enforce mechanical equilibrium and boundary conditions. By preserving the incremental solution structure, the framework remains consistent with history-dependent fracture evolution without requiring the surrogate to approximate the full solution trajectory. This selective surrogate strategy emphasizes the identification of a physically meaningful and incrementally structured learning target, rather than relying on brute-force data generation to learn the full fracture process. The proposed framework achieves strong generalization across varying geometries, loading conditions, material properties, and discretizations through dimensionless feature design, a graph-based formulation on mesh-based domains, and a physics-informed loss derived from the governing phase-field equation. Numerical experiments demonstrate that the hybrid approach reduces computational cost while maintaining accuracy compared with conventional FEM, and exhibits robust predictive performance across diverse problem settings. △ Less

Submitted 12 June, 2026; originally announced June 2026.

Comments: 46 pages

Visualizing orbital magnetism in electron doped rhombohedral multilayer graphene

Authors: Owen I. Sheekey, Trevor B. Arp, Benjamin A. Foutty, Ruoxi Zhang, Tixuan Tan, Ludwig F. W. Holleis, Yi Guo, Sandesh S. Kalantre, Canxun Zhang, Mark Zakharyan, David Gong, Aidan Keough, Youngjoon Choi, Ysun Choi, Siyuan Xu, Tian Xie, Ben Hodder Alexander, Marisa Hocking, Qingrui Cao, Martin E. Huber, Takashi Taniguchi, Kenji Watanabe, Chenhao Jin, Etienne Lantagne-Hurtubise, Aaron Sharpe , et al. (2 additional authors not shown)

Abstract: Electron doped rhombohedral multilayer graphene at high displacement field features an exceptionally flat band minimum with near-ideal quantum geometry. Experiments in this regime observe the formation of a 'quarter metal,' in which the electron liquid condenses into a single spin- and valley flavor. Remarkably, recent experiments have found a zero resistance state in the same region of the densit… ▽ More Electron doped rhombohedral multilayer graphene at high displacement field features an exceptionally flat band minimum with near-ideal quantum geometry. Experiments in this regime observe the formation of a 'quarter metal,' in which the electron liquid condenses into a single spin- and valley flavor. Remarkably, recent experiments have found a zero resistance state in the same region of the density- and displacement-field-tuned parameter space, attributed to the formation of a chiral superconductor from an orbitally ferromagnetic normal state. Here, we use nanoSQUID-on-tip magnetometry to map the orbital magnetization of electron-doped rhombohedral graphene devices ranging in thickness between 3 and 15 layers. Magnetization within the quarter metal phases peaks at finite density, consistent with concentration of the Berry curvature in a finite-momentum 'ring of fire'. Correlating transport and local magnetometry data in a superconducting tetralayer sample reveals a finite orbital ferromagnetic moment, providing direct evidence of valley polarization in the superconducting ground state. We further show that widely observed stochastic switching of the resistivity in both metallic and superconducting regimes arises from a density-tuned sign change in the valley-resolved total magnetic moment. This leads to the formation of metastable magnetic domains under typical gate control sequences and can also be harnessed for electric-field controlled switching of the magnetization across the entire device. Finally, high resolution measurements of the magnetization across a superconducting transition allow us to put an upper bound on the 'condensation magnetization' of 0.1 Bohr magneton per carrier, placing a strong quantitative restriction on theoretical models for ferromagnetic superconductivity. △ Less

Submitted 4 August, 2026; v1 submitted 28 May, 2026; originally announced May 2026.

Attractive statistical forces and Pauli crystal formation in trapped Fermi gases

Authors: Kawon Lee, Sangeun Oh, Young Woo Choi, Jeong-Hyuck Park

Abstract: Exchange statistics endows identical particles with an effective "statistical potential", whose familiar exact form is two-body and purely repulsive for fermions. Here we construct an exact collective many-body form: the thermodynamics of $N$ trapped ideal fermions maps onto classical distinguishable particles governed by a single potential -- exactly for harmonic confinement at all temperatures,… ▽ More Exchange statistics endows identical particles with an effective "statistical potential", whose familiar exact form is two-body and purely repulsive for fermions. Here we construct an exact collective many-body form: the thermodynamics of $N$ trapped ideal fermions maps onto classical distinguishable particles governed by a single potential -- exactly for harmonic confinement at all temperatures, and to leading semiclassical order for arbitrary potentials. The associated force separates canonically into pairwise contributions, which for $N\geq 3$ can turn attractive, governed by a simple geometric criterion. Classical minimization reproduces observed few-body Pauli-crystal symmetries and agrees with the $N=55$ ground-state probability maximum at sub-percent shell accuracy. Heating drives discrete structural transitions accompanied by a crossover of the strongest force from attractive to repulsive. Both the potential and its forces are directly computable from existing single-shot imaging data, turning quantum exchange into measurable classical mechanics. △ Less

Submitted 6 August, 2026; v1 submitted 12 May, 2026; originally announced May 2026.

Comments: 16 + 14 (SI) pages; 5 + 14 (SI) figures. v2: substantially revised, extended, and retitled (v1 title: "Statistical Potential for Identical Fermions: Emergent Attraction and Pauli Crystal Formation"). Code: https://github.com/Jeong24th/statistical_potential

Revealing magnetism in the distorted kagome $R$Ti$_3$Bi$_4$ ($R$ = Nd, Sm, Gd) via ARPES and XMCD

Authors: C. Lim, F. Ballester, A. Kar, M. Alkorta, D. Subires, J. Dai, M. Tallarida, E. Vescovo, T. K. Kim, C. Cacho, C. Yi, S. Roychowdhury, A. Kumar Sharma, Y. Choi, G. Fabbris, J. Strempfer, P. Gargiani, C. Shekhar, C. Felser, I. Errea, M. G. Vergniory, S. Blanco-Canosa

Abstract: Kagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission (ARPES), density functional theory (DFT) and x-ray magnetic circular dichroism (XMCD) study of the electronic and magnetic structure of $R$Ti$_3$Bi$_4$ ($R$ = Nd, Sm, Gd). ARPES and DFT demonstrate th… ▽ More Kagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission (ARPES), density functional theory (DFT) and x-ray magnetic circular dichroism (XMCD) study of the electronic and magnetic structure of $R$Ti$_3$Bi$_4$ ($R$ = Nd, Sm, Gd). ARPES and DFT demonstrate that the bulk electronic band structure is dominated by the hybridization of the Ti bands, and the weak electron-like pocket at $Γ$ is identified as a surface state. The isotropic XAS profile of the $M_{4,5}$-edge of the rare earth is consistent with the presence of $R^{3+}$ oxidation state. Using the XMCD sum rules, backed by the atomic multiplet theory calculations, we obtain the spin and orbital magnetic moments. The Ti $L_{2,3}$-edge XMCD reveals the presence of a small magnetic moment in GdTi$_3$Bi$_4$, presumably driven by the proximity of the {Ti} kagome layers to the $zigzag$ chains of Gd, while the total magnetic moment of Gd is shared by the $f$ and $d$ electrons. Our combined XMCD, ARPES and DFT study brings an important piece of information to understand the spin flip transitions and anomalous Hall effect observed in the $R$Ti$_3$Bi$_4$ kagome metals. △ Less

Submitted 29 April, 2026; originally announced April 2026.

Cryogenic shock exfoliation for ultrahigh mobility rhombohedral graphite nanoelectronics

Authors: Ludwig Holleis, Youngjoon Choi, Canxun Zhang, Jack H. Farrell, Gabriel Bargas, Audrey Hsu, Zexing Chen, Ian Sackin, Wenjie Zhou, Yi Guo, Thibault Charpentier, Yifan Jiang, Benjamin A. Foutty, Aidan Keough, Martin E. Huber, Takashi Taniguchi, Kenji Watanabe, Andrew Lucas, Andrea F. Young

Abstract: Rhombohedral multilayer graphene (RMG) offers a highly tunable platform for correlated electron physics, featuring field-effect control of magnetic, superconducting, and topological phases[1-24]. The promise of these materials has been held back by the limited abundance of rhombohedral stacking in natural graphite, which constrains both sample yield and useful area. Here we introduce 'cryogenic sh… ▽ More Rhombohedral multilayer graphene (RMG) offers a highly tunable platform for correlated electron physics, featuring field-effect control of magnetic, superconducting, and topological phases[1-24]. The promise of these materials has been held back by the limited abundance of rhombohedral stacking in natural graphite, which constrains both sample yield and useful area. Here we introduce 'cryogenic shock exfoliation' to produce large area rhombohedral graphene flakes which, combined with a low-pressure van der Waals assembly technique that preserves stacking order, enable highly uniform devices exceeding 1300 $μm^2$ with fabrication yields of 90%. Using scanning nanoSQUID-on-tip imaging, we demonstrate uniform spin magnetism over the full central 10 times 10 $μm^2$ area of our devices. Transverse magnetic focusing reveals a disorder mean free path exceeding 200 $μm$ at low temperatures. Within the flat surface bands of RMG[20], we observe a size-driven crossover from Poiseuille to porous electron flow in the intermediate-temperature regime of strong electron-electron hydrodynamics[16, 25], providing a further signature of ultrahigh device quality. Our approach overcomes a key materials bottleneck in the fabrication of mesoscopic rhombohedral graphene devices, paving the way for incorporating strongly correlated phases into two-dimensional nanoelectronics. △ Less

Submitted 6 July, 2026; v1 submitted 23 April, 2026; originally announced April 2026.

Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data

Authors: Massimiliano Lupo Pasini, Jong Youl Choi, Kshitij Mehta, Richard Messerly, Rylie Weaver, Linda Ungerboeck, Isaac Lyngaas, Benajmin Stump, Ashwin M. Aji, Karl W. Schulz, Jorda Polo

Abstract: We present an exascale workflow for materials discovery using atomistic graph foundation models built on HydraGNN. We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campa… ▽ More We present an exascale workflow for materials discovery using atomistic graph foundation models built on HydraGNN. We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The resulting model enables billion-scale screening, evaluating 1.1 billion atomistic structures in 50 seconds, compressing a workload that would require years of first-principles computation, and supports data-scarce fine-tuning across diverse downstream tasks. We quantify precision-performance tradeoffs (BF16/FP32/FP64), demonstrate transfer across twelve chemically diverse downstream tasks, and establish seamless strong- and weak-scaling across Frontier, Aurora, and Perlmutter. This work allows fast and reliable exploration of vast chemical design spaces that are otherwise inaccessible to first-principles methods. △ Less

Submitted 15 April, 2026; originally announced April 2026.

Comments: 12 pages; 5 figures; 15 tables

MSC Class: 68T07; 68W15; 68W20; 68W25; ACM Class: C.4; I.2.11; J.2

Pre-Patterned Superconducting Contacts for Clean Superconductor-Topological Material Interfaces Enabling Long-Range Josephson Coupling

Authors: Yong-Bin Choi, Chang-Won Choi, Luke Holtzman, Hoil Kim, Seongwoo Kang, Kenji Watanabe, Takashi Taniguchi, James Hone, Jun Sung Kim, Si-Young Choi, Gil-Ho Lee

Abstract: Phase-coherent superconducting proximity in topological materials requires clean superconductor-topological material (SC-TM) interfaces, yet conventional top-contact fabrication often degrades them through oxidation, polymer residue, and process-induced disorder. Here we introduce a pre-patterned superconducting bottom-contact architecture in which MoRe/Au electrodes are defined before van der Waa… ▽ More Phase-coherent superconducting proximity in topological materials requires clean superconductor-topological material (SC-TM) interfaces, yet conventional top-contact fabrication often degrades them through oxidation, polymer residue, and process-induced disorder. Here we introduce a pre-patterned superconducting bottom-contact architecture in which MoRe/Au electrodes are defined before van der Waals crystal transfer, thereby avoiding on-flake lithography after transfer. In WTe2- and Bi1.5Sb0.5Te1.7Se1.3-based Josephson junctions, this architecture yields systematically larger I_c R_N and longer-ranged coupling than conventional top contacts. Cross-sectional STEM/EDS reveals atomically abrupt, chemically well-separated interfaces. These results establish pre-patterned SC-TM contacts as a practical route to reproducible, micrometer-scale Josephson platforms in van der Waals topological materials. △ Less

Submitted 24 March, 2026; originally announced March 2026.

Comments: 14 pages, 4 figures

Magnetic Imaging of Macroscopic Spin Chirality Flipping

Authors: H. Miao, G. Fabbris, J. Bouaziz, W. R. Meier, P. Mercado Lozano, Y. Choi, J. Strempfer, D. Haskel, S. Blügel, M. Cook, M. Brahlek, H. N. Lee, A. D. Christianson, A. F. May, S. Okamoto

Abstract: Chirality is a fundamental organizing principle of correlated and topological states. In quantum magnets, chirality arises from the geometric twisting of spins and serves as an emergent source of Berry curvature and quantum metrics. Although external fields can reversibly tune the spin chirality, understanding how spontaneous reversal occurs on macroscopic length scale remains an unresolved challe… ▽ More Chirality is a fundamental organizing principle of correlated and topological states. In quantum magnets, chirality arises from the geometric twisting of spins and serves as an emergent source of Berry curvature and quantum metrics. Although external fields can reversibly tune the spin chirality, understanding how spontaneous reversal occurs on macroscopic length scale remains an unresolved challenge. In this letter, we use resonant magnetic x-ray scattering with 2.5-micron spatial resolution to image intertwined spin, charge, and lattice orders of the correlated topological magnet EuAl4. We uncover a macroscopic chirality flipping transition and a remarkable chiral memory effect. The chiral magnetic domain tracks the landscape of the underlying charge density wave, implicating emergent chiral magnetic interactions arising from competing chiral and nematic lattice fields. Our results reveal the fundamental significance of magnetoelastic coupling in stabilizing homochiral and topological magnetic states. △ Less

Submitted 16 March, 2026; originally announced March 2026.

Imaging flat band electron hydrodynamics in biased bilayer graphene

Authors: Canxun Zhang, Evgeny Redekop, Hari Stoyanov, Jack H. Farrell, Sunghoon Kim, Ludwig Holleis, David Gong, Aidan Keough, Youngjoon Choi, Takashi Taniguchi, Kenji Watanabe, Martin E. Huber, Ania C. Bleszynski Jayich, Andrew Lucas, Andrea F. Young

Abstract: Hydrodynamic electron transport arises when carrier kinetics are dominated by interelectron collisions rather than the relaxation of momentum out of the electron system. In recent years, signatures of electron hydrodynamics have been reported in graphene devices owing to the low disorder and weak electron-phonon coupling. However, these experiments have been performed in regimes where the carrier… ▽ More Hydrodynamic electron transport arises when carrier kinetics are dominated by interelectron collisions rather than the relaxation of momentum out of the electron system. In recent years, signatures of electron hydrodynamics have been reported in graphene devices owing to the low disorder and weak electron-phonon coupling. However, these experiments have been performed in regimes where the carrier mass is light, and the electron-electron collision length--though smaller than corresponding lengths for phonon or impurity scattering--remains large in absolute terms, typically several hundred nanometers. This restricts hydrodynamic transport phenomena to large length scales, limiting miniaturization of devices based on hydrodynamic flow. The advent of dual-gated rhombohedral graphene multilayers introduces a new route toward enhanced hydrodynamic behavior via their large--and tunable--effective mass. Here, we employ a scanning superconducting magnetic sensor to image local current flow in dual-gated bilayer graphene. Exploiting a sample geometry sensitive to both laminar and vortical flow, we identify three distinct transport regimes--ballistic, hydrodynamic, and diffusive--across the full phase space spanned by carrier density and displacement field. The strongest hydrodynamic transport is observed in the flat band regime, where fitting our results to a unified Boltzmann transport model reveals the electron-electron scattering length to be comparable to the Fermi wavelength of ~50 nm. High-current measurements, meanwhile, reveal striking nonlinearities in the flow pattern. Our results pave the way for miniaturized electronic devices based on linear and nonlinear electron hydrodynamics. △ Less

Submitted 15 May, 2026; v1 submitted 11 March, 2026; originally announced March 2026.

Comments: 21 pages, 4 main figures, 10 extended data figures

A Reduced Order Model approach for First-Principles Molecular Dynamics Computations

Authors: Siu Wun Cheung, Youngsoo Choi, Jean-Luc Fattebert, Jonas Kaufman, Daniel Osei-Kuffuor

Abstract: To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit optimization of electronic wavefunctions. We sample a priori representative atomic configurations and construct a low-dimensional basis that efficiently approximates t… ▽ More To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit optimization of electronic wavefunctions. We sample a priori representative atomic configurations and construct a low-dimensional basis that efficiently approximates the electronic structure subspace. Subsequently, we employ this reduced basis in a direct solver for the electronic single particle density matrix, thereby enabling the efficient determination of ground state without iterative wavefunction optimization. We demonstrate the efficacy of our approach in a Born-Oppenheimer molecular dynamics of a water molecule, showing that the resulting simulations accurately reproduce key structural properties, such as bond lengths and bond angle, obtained from full first-principles molecular dynamics. This work highlights the potential of data-driven approaches to develop efficient electronic structure solvers for first-principles simulations. △ Less

Submitted 25 February, 2026; originally announced February 2026.

Physics-based phenomenological characterization of cross-modal bias in multimodal models

Authors: Hyeongmo Kim, Sohyun Kang, Yerin Choi, Seungyeon Ji, Junhyuk Woo, Hyunsuk Chung, Soyeon Caren Han, Kyungreem Han

Abstract: The term 'algorithmic fairness' is used to evaluate whether AI models operate fairly in both comparative (where fairness is understood as formal equality, such as "treat like cases as like") and non-comparative (where unfairness arises from the model's inaccuracy, arbitrariness, or inscrutability) contexts. Recent advances in multimodal large language models (MLLMs) are breaking new ground in mult… ▽ More The term 'algorithmic fairness' is used to evaluate whether AI models operate fairly in both comparative (where fairness is understood as formal equality, such as "treat like cases as like") and non-comparative (where unfairness arises from the model's inaccuracy, arbitrariness, or inscrutability) contexts. Recent advances in multimodal large language models (MLLMs) are breaking new ground in multimodal understanding, reasoning, and generation; however, we argue that inconspicuous distortions arising from complex multimodal interaction dynamics can lead to systematic bias. The purpose of this position paper is twofold: first, it is intended to acquaint AI researchers with phenomenological explainable approaches that rely on the physical entities that the machine experiences during training/inference, as opposed to the traditional cognitivist symbolic account or metaphysical approaches; second, it is to state that this phenomenological doctrine will be practically useful for tackling algorithmic fairness issues in MLLMs. We develop a surrogate physics-based model that describes transformer dynamics (i.e., semantic network structure and self-/cross-attention) to analyze the dynamics of cross-modal bias in MLLM, which are not fully captured by conventional embedding- or representation-level analyses. We support this position through multi-input diagnostic experiments: 1) perturbation-based analyses of emotion classification using Qwen2.5-Omni and Gemma 3n, and 2) dynamical analysis of Lorenz chaotic time-series prediction through the physical surrogate. Across two architecturally distinct MLLMs, we show that multimodal inputs can reinforce modality dominance rather than mitigate it, as revealed by structured error-attractor patterns under systematic label perturbation, complemented by dynamical analysis. △ Less

Submitted 24 February, 2026; originally announced February 2026.

Comments: Best Paper Award at BiasinAI track in AAAI2026

A Fourier-Space Approach to Physics-Informed Magnetization Reconstruction from Nitrogen-Vacancy Measurements

Authors: Alexander Setescak, Florian Bruckner, Dieter Suess, Young-Gwan Choi, Hayden Binger, Lotte Boer, Chenhui Zhang, Hyunsoo Yang, Claire Donnelly, Uri Vool, Claas Abert

Abstract: Reconstructing magnetization textures from nitrogen-vacancy (NV) magnetometry stray-field measurements is a challenging, fundamentally ill-posed inverse problem, further complicated by the unknown effective distance between sensor and magnetic material. Here we show that incorporating a micromagnetic energy functional directly into the inversion filters out unphysical, high-energy configurations,… ▽ More Reconstructing magnetization textures from nitrogen-vacancy (NV) magnetometry stray-field measurements is a challenging, fundamentally ill-posed inverse problem, further complicated by the unknown effective distance between sensor and magnetic material. Here we show that incorporating a micromagnetic energy functional directly into the inversion filters out unphysical, high-energy configurations, while Fourier-space upward continuation of the stray field allows us to simultaneously fit the distance. Applied to measurements of the van der Waals ferromagnet Fe$_{3-x}$GaTe$_2$, it recovers an effective distance estimate of approximately 81nm and low-energy configurations that reproduce the observed field. More broadly, embedding physics directly into the reconstruction turns ill-posed magnetic inverse problems into transparent, interpretable reconstructions, with applicability well beyond NV magnetometry. △ Less

Submitted 29 July, 2026; v1 submitted 19 February, 2026; originally announced February 2026.

Role of defects in the thermodynamic stability of grain boundary phases at asymmetric tilt boundaries in copper

Authors: Swetha Pemma, Lena Langenohl, Saba Saood, Yoonji Choi, Rebecca Janisch, Christian H. Liebscher, Gerhard Dehm, Tobias Brink

Abstract: Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase field computer simulations, but almost exclusively for special, symmetric boundaries. Here, we use molecular dynamics simulations combined with structure searc… ▽ More Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase field computer simulations, but almost exclusively for special, symmetric boundaries. Here, we use molecular dynamics simulations combined with structure search methods, as well as scanning transmission electron microscopy experiments to take a step towards understanding more general grain boundaries. Using the example of $Σ$37c $[11\overline{1}]$ tilt boundaries in Cu, we show how the grain boundary phase transition on a symmetric boundary plane is changed by the geometrically necessary defects introduced in inclined, asymmetric boundaries. We analyze the disconnections - which are dislocation-like line defects of grain boundaries - both in the simulations, as well as in experimental Cu and Al samples. A main finding is that defect energies can have a major influence on the stability of grain boundary phases, even at small inclinations. Furthermore, some defects are not able to effect large inclinations. At that point, defective asymmetric GB phases compete with grain boundaries faceting into the adjacent symmetric GB phases. △ Less

Submitted 23 January, 2026; originally announced January 2026.

Comments: 20 pages, 14 figures

Journal ref: Acta Mater. 318, 122601 (2026)

High-resolution neutron diffraction determination of noncollinear antiferromagnetic order in the honeycomb magnetoelectric Fe$_{4}$Nb$_{2}$O$_{9}$

Authors: Raktim Datta, Kapil Kumar, Dong Gun Oh, Dongwook Kim, Rahul Goel, Nara Lee, Ara Go, Young Jai Choi, Valery Kiryukhin, Sungkyun Choi

Abstract: Magnetoelectric systems offer potential for device applications exploiting coupled states between electric and magnetic properties. Among magnetoelectric materials, \FNO has attracted special attention because of its pronounced dielectric signal at high magnetic transition temperatures. However, the magnetic ground state, which is essential information for understanding its unusual magnetoelectric… ▽ More Magnetoelectric systems offer potential for device applications exploiting coupled states between electric and magnetic properties. Among magnetoelectric materials, \FNO has attracted special attention because of its pronounced dielectric signal at high magnetic transition temperatures. However, the magnetic ground state, which is essential information for understanding its unusual magnetoelectricity, remains unclarified. Here, we report a noncollinear magnetic ground state of Fe$_{4}$Nb$_{2}$O$_{9}$. To examine the magnetoelectric effect associated with sequential magnetic and structural transitions upon cooling, we conducted combined x-ray diffraction, magnetic susceptibility, magnetization, dielectric constant, and magnetodielectric experiments. Powder neutron diffraction experiments revealed a series of magnetic Bragg peaks and clear splitting of peaks via structural transition. Magnetic Rietveld refinements, combined with group theory analysis, determined a noncollinear antiferromagnetic structure including a significant $c$-axis moment component at 1.5 K. This study provides insights into the understanding of its magnetoelectric properties. △ Less

Submitted 22 January, 2026; originally announced January 2026.

Comments: 13 pages, 8 figures, 5 tables, 1 appendix

Journal ref: Phys. Rev. B 112, 134439 (2025)

Cavity-Mediated Radiative Energy Transfer Enables Stable, Low-Threshold Lasing in Hybrid Quantum Dot-Nanoplatelet Supraparticles

Authors: Cristian Gonzalez, Yun Chang Choi, Gary Chen, Jun Xu, Claire Yejin Kang, Emanuele Marino, Cherie R. Kagan, Christopher B. Murray

Abstract: Colloidal semiconductor nanocrystals are promising building blocks for optoelectronics due to their solution processability, spectral tunability, and ability to self-assemble into complex architectures. However, their use in lasing application remains limited by high working thresholds, rapid nonradiative losses from Auger recombination, and sensitivity to environmental conditions. Here, we report… ▽ More Colloidal semiconductor nanocrystals are promising building blocks for optoelectronics due to their solution processability, spectral tunability, and ability to self-assemble into complex architectures. However, their use in lasing application remains limited by high working thresholds, rapid nonradiative losses from Auger recombination, and sensitivity to environmental conditions. Here, we report hybrid microscale supraparticles composed of core/shell CdSe/ZnS quantum dots (QDs) and CdSe/CdxZn1-xS nanoplatelets (NPLs), which overcome these limitations through efficient, cavity-mediated energy funneling and coupling. Broadband absorbing QDs rapidly transfer excitation to narrow emitting NPLs, enabling stable whispering gallery mode lasing with a low threshold of 0.35 mJ/cm2. These supraparticles retain optical performance after prolonged exposure to air, water, and continuous irradiation, offering practical advantages for optoelectronic devices and advanced pigment technologies. Ultimately, our approach provides a versatile, programmable platform for optical amplification and tunable emission control within colloidal photonic architectures. Keywords △ Less

Submitted 16 January, 2026; originally announced January 2026.

Successive magnetic transitions and multiferroicity in layered honeycomb BiCrTeO$_{6}$

Authors: Arkadeb Pal, P. H. Lee, J. Khatua, C. W. Wang, J. Gainza, A. Fitch, Thomas J. Hicken, H. Luetkens, Y. J. Hu, Ajay Tiwari, D. Chandrasekhar Kakarla, J. Y. Lin, K. Y. Choi, G. R. Blake, H. D. Yang

Abstract: Low-dimensional magnetic systems based on honeycomb lattices provide a promising platform for exploring exotic quantum phenomena that emerge from the intricate interplay of competing spin, orbital, lattice, and dipolar degrees of freedom. Here, we present a comprehensive study of the layered honeycomb lattice antiferromagnet BiCrTeO$_6$ using magnetization, specific heat, muon spin--relaxation (… ▽ More Low-dimensional magnetic systems based on honeycomb lattices provide a promising platform for exploring exotic quantum phenomena that emerge from the intricate interplay of competing spin, orbital, lattice, and dipolar degrees of freedom. Here, we present a comprehensive study of the layered honeycomb lattice antiferromagnet BiCrTeO$_6$ using magnetization, specific heat, muon spin--relaxation ($μ$SR) spectroscopy, dielectric, pyrocurrent, and high-resolution synchrotron X-ray diffraction (SXRD) measurements. Our results reveal an array of intriguing and strongly correlated phenomena, including two successive antiferromagnetic transitions at $T_{\rm N1}\approx16$ K and $T_{\rm N2}\approx11$ K, a pronounced magnetodielectric coupling effect, and ferroelectric order at $T_{\rm N2}$. Consequently, this compound emerges as a new spin-driven multiferroic system. The SXRD analysis reveals a magnetoelastic-coupling-induced structural phase transition at $T_{\rm N2}$, characterized by a symmetry lowering from P$\bar{3}$1c (163) to P31c (159), which likely triggers the onset of ferroelectricity. In addition to its low-temperature multiferroic behavior, the system exhibits dielectric relaxor characteristics at higher temperatures within the paramagnetic region ($T<50$ K), which is intrinsically linked to the antisite disorder of Cr and Te atoms. △ Less

Submitted 15 December, 2025; originally announced December 2025.

Anomalous impurity-induced charge modulations in black phosphorus

Authors: Byeongin Lee, Junho Bang, Sayan Banerjee, João Augusto Sobral, Young Woo Choi, Claudia Felser, Mathias S. Scheurer, Jian-Feng Ge, Doohee Cho

Abstract: We observe anomalous charge modulations induced by ionized indium impurities on the surface of the semiconductor black phosphorus by scanning tunneling microscopy (STM). When the impurities are switched into a negatively charged state by the STM tip, periodic charge modulations emerge around the impurity center, but strictly confined by the nanoscale impurity potential. These modulations form a di… ▽ More We observe anomalous charge modulations induced by ionized indium impurities on the surface of the semiconductor black phosphorus by scanning tunneling microscopy (STM). When the impurities are switched into a negatively charged state by the STM tip, periodic charge modulations emerge around the impurity center, but strictly confined by the nanoscale impurity potential. These modulations form a distorted triangular pattern, whose periodicity remains unchanged in a wide range of positive bias. Furthermore, these local charge orders exhibit an anisotropy opposite to that expected based on the anisotropy of the Fermi surface, challenging a simple band-structure interpretation. Our experiment demonstrates the possibility of creating and manipulating macroscopic charge orders through impurity engineering. △ Less

Submitted 4 December, 2025; originally announced December 2025.

Comments: 6 pages, 4 figures

Journal ref: Phys. Rev. B 113, L041105 (2026)

Universal Fabrication of Graphene/Perovskite Oxide Hybrid Heterostructures

Authors: Yeongju Choi, Seungjin Lee, Dongwon Shin, Sukhoon Sim, Min-Hyoung Jung, Dirk Wulferding, Minjae Kim, Jaesik Eom, Myeesha Mostafa, Wonhee Ko, SeungNam Cha, Jungseek Hwang, Hu Young Jeong, Ki Kang Kim, Woo Seok Choi

Abstract: Hybrid heterostructures composed of graphene and perovskite oxides provide a promising platform for exploiting synergetic interfacial functionalities. Conventional fabrication methods of the hybrid heterostructures rely on transferring graphene grown on metallic substrates-- a process that is time-consuming, labor-intensive, and prone to introducing numerous defects. In this study, we present a un… ▽ More Hybrid heterostructures composed of graphene and perovskite oxides provide a promising platform for exploiting synergetic interfacial functionalities. Conventional fabrication methods of the hybrid heterostructures rely on transferring graphene grown on metallic substrates-- a process that is time-consuming, labor-intensive, and prone to introducing numerous defects. In this study, we present a universal, catalyst-free method for the direct growth of graphene on insulating substrates by employing three different perovskite oxide substrates (SrTiO$_3$, LaAlO$_3$, and (La$_{0.18}$Sr$_{0.82}$)(Al$_{0.59}$Ta$_{0.41}$)O$_3$) using atmospheric chemical vapor deposition. Comprehensive characterization via Raman spectroscopy, X-ray spectroscopy, scanning probe microscopy, and electron microscopy confirmed the formation of a uniform, continuous monolayer graphene on all substrates. We identified that growth temperature critically governs graphene quality, as excessive active species may lead to secondary nucleation and the formation of multilayer graphene. Notably, all substrates shared the same optimal growth conditions. Low-temperature Raman spectroscopy and scanning tunneling microscopy of the graphene/SrTiO$_3$ hybrid heterostructure revealed cooperative phenomena, including substrate-induced lattice-phonon and electron-phonon coupling. Our work establishes a reproducible, transfer-free fabrication route for graphene/perovskite oxide hybrid heterostructures and provides empirical support for the universal growth of graphene on insulating substrates. △ Less

Submitted 30 November, 2025; originally announced December 2025.

Comments: 44 pages, 25 figures, This work has been accepted for publication in Small Structures in November 2025. Yeongju Choi and Seungjin Lee contributed equally to this work. Woo Seok Choi and Ki Kang Kim are corresponding authors

Interlinking helical spin textures in nanopatterned chiral magnets

Authors: Luke Alexander Turnbull, Max Thomas Birch, Marisel Di Pietro Martínez, Rikako Yamamoto, Jeffrey Neethirajan, Marina Raboni Ferreira, Elina Zhakina, Hayden Jeffrey Binger, Young-Gwan Choi, Rachid Belkhou, Simone Finizio, Markus Weigand, Dieter Suess, Daniel Alexander Mayoh, Geetha Balakrishnan, Claas Abert, Sebastian Wintz, Claire Donnelly

Abstract: Nanoscale topologically non-trivial magnetization configurations generate significant interest due to both the fundamental properties of their knotted structures and their potential applications in ultra-efficient computing devices. While such textures have been widely studied in two dimensions, three-dimensional (3D) systems can yield more complex configurations, resulting in richer topologies an… ▽ More Nanoscale topologically non-trivial magnetization configurations generate significant interest due to both the fundamental properties of their knotted structures and their potential applications in ultra-efficient computing devices. While such textures have been widely studied in two dimensions, three-dimensional (3D) systems can yield more complex configurations, resulting in richer topologies and dynamic behaviors. However, reliably nucleating these 3D textures has proven challenging, and so far, 3D configurations such as vortex rings and hopfions can often only be observed forming spontaneously in relatively uncontrolled manners. Here, we demonstrate that through the 3D nanopatterning of chiral single crystal helimagnets into nano-tori, the controlled formation of a magnetic double helix can be achieved. This surface-localized topological state is stabilized by the interplay of intrinsic exchange interactions of the single crystal with the extrinsic emergent effects of the patterned geometry. These double helices host magnetic defects akin to supercoiling in circular DNA and climbing vines. We expect this study to serve as a foundation for future research combining single crystal systems with 3D nanopatterning, offering a new degree of control over emergent phenomena in nanoscale magnets and wider quantum material systems. △ Less

Submitted 14 November, 2025; originally announced November 2025.

Quantum simulation approach to ultra-weak magnetic anisotropy in a frustrated spin-1/2 antiferromagnet

Authors: Ki Won Jeong, Jae Yeon Seo, Sunghyun Lim, Jae Min Hong, Hyeon Jun Ryu, Jongseok Byeon, Kyungsun Moon, Nara Lee, Young Jai Choi

Abstract: The intrinsic equivalence between electron spin and qubit offers a natural foundation for quantum simulations of magnetic materials. However, incorporating magnetocrystalline anisotropy (MCA), a key feature of real magnets, remains a major challenge. Here, we develop a quantum simulation framework for MCA in CuSb2O6, a spin-1/2 antiferromagnet with alternating ferromagnetic chains arising from fru… ▽ More The intrinsic equivalence between electron spin and qubit offers a natural foundation for quantum simulations of magnetic materials. However, incorporating magnetocrystalline anisotropy (MCA), a key feature of real magnets, remains a major challenge. Here, we develop a quantum simulation framework for MCA in CuSb2O6, a spin-1/2 antiferromagnet with alternating ferromagnetic chains arising from frustrated, anisotropic exchange interactions in a nearly square lattice. The $\mathrm{Cu}^{2+}$ spin network is modeled as a four-qubit square lattice, with four paired ancilla qubits introduced to encode angle-dependent MCA. This two-qubit representation per spin site resolves the limitation that squared Pauli operators yield only the identity, enabling MCA terms to be faithfully embedded into quantum circuits. Using the variational quantum eigensolver, we determine an exceptionally small easy-axis MCA constant, just 0.00022% of the nearest-neighbor exchange interaction, yet sufficient to drive a spin-flop transition with $90^{\circ}$ spin reorientation and strong angular variation in magnetic torque. Beyond this regime, the simulations uncover a half-saturated magnetic phase at ultra-high fields, stabilized by anisotropic next-nearest-neighbor interactions. Our findings demonstrate the feasibility of resource-efficient quantum simulations of complex magnetic phenomena in real materials. △ Less

Submitted 1 October, 2025; v1 submitted 26 September, 2025; originally announced September 2025.

Persistent Interfacial Topological Hall Effect Demonstrating Electrical Readout of Topological Spin Structures in Insulators

Authors: Jing Li, Huilin Lai, Andrew H. Comstock, Aeron McConnell, Bharat Giri, Yu Yun, Tianhao Zhao, Xiao Wang, Yongseong Choi, Xuemei Cheng, Jian Shen, Zhigang Jiang, Dali Sun, Wenbin Wang, Xiaoshan Xu

Abstract: Conventional topological Hall effects (THE) require conducting magnets, leaving insulating systems largely inaccessible. Here we introduce the interfacial topological Hall effect (ITHE), where the noncoplanar spin textures of insulating magnets are imprinted onto an adjacent heavy metal via the magnetic proximity effect (MPE) and detected electrically. In Pt/h-LuFeO3 bilayers, h-LuFeO3 hosts a top… ▽ More Conventional topological Hall effects (THE) require conducting magnets, leaving insulating systems largely inaccessible. Here we introduce the interfacial topological Hall effect (ITHE), where the noncoplanar spin textures of insulating magnets are imprinted onto an adjacent heavy metal via the magnetic proximity effect (MPE) and detected electrically. In Pt/h-LuFeO3 bilayers, h-LuFeO3 hosts a topological spin structure robust against high magnetic fields, arising from a 120° triangular spin lattice with small spin canting that yields nontrivial topology but minimal magnetization. This generates a giant Hall response in Pt up to 0.5% of the longitudinal resistivity and a Hall-conductivity/magnetization ratio above 2 V^{-1}, clearly distinguishable from the spin Hall Hanle effect background. Field- and temperature-dependent analysis further reveals that Pt nanoclusters inherit topological textures from h-LuFeO3 via MPE. Unlike the conventional THE narrow peak-and-dip features, ITHE in Pt/h-LuFeO3 persists across a broad magnetic field range up to 14 T, demonstrating the exceptional stability of the underlying topological spin structure. This establishes ITHE as a powerful and sensitive probe for topological magnetism in ultrathin insulating films and paves the way for new spintronic applications. △ Less

Submitted 23 April, 2026; v1 submitted 16 September, 2025; originally announced September 2025.

Journal ref: Phys. Rev. B 113, 134436 (2026)

Reduced Order Modeling of Energetic Materials Using Physics-Aware Recurrent Convolutional Neural Networks in a Latent Space (LatentPARC)

Authors: Zoë J. Gray, Joseph B. Choi, Youngsoo Choi, H. Keo Springer, H. S. Udaykumar, Stephen S. Baek

Abstract: Physics-aware deep learning (PADL) has gained popularity for use in complex spatiotemporal dynamics (field evolution) simulations, such as those that arise frequently in computational modeling of energetic materials (EM). Here, we show that the challenge PADL methods face while learning complex field evolution problems can be simplified and accelerated by decoupling it into two tasks: learning com… ▽ More Physics-aware deep learning (PADL) has gained popularity for use in complex spatiotemporal dynamics (field evolution) simulations, such as those that arise frequently in computational modeling of energetic materials (EM). Here, we show that the challenge PADL methods face while learning complex field evolution problems can be simplified and accelerated by decoupling it into two tasks: learning complex geometric features in evolving fields and modeling dynamics over these features in a lower dimensional feature space. To accomplish this, we build upon our previous work on physics-aware recurrent convolutions (PARC). PARC embeds knowledge of underlying physics into its neural network architecture for more robust and accurate prediction of evolving physical fields. PARC was shown to effectively learn complex nonlinear features such as the formation of hotspots and coupled shock fronts in various initiation scenarios of EMs, as a function of microstructures, serving effectively as a microstructure-aware burn model. In this work, we further accelerate PARC and reduce its computational cost by projecting the original dynamics onto a lower-dimensional invariant manifold, or 'latent space.' The projected latent representation encodes the complex geometry of evolving fields (e.g. temperature and pressure) in a set of data-driven features. The reduced dimension of this latent space allows us to learn the dynamics during the initiation of EM with a lighter and more efficient model. We observe a significant decrease in training and inference time while maintaining results comparable to PARC at inference. This work takes steps towards enabling rapid prediction of EM thermomechanics at larger scales and characterization of EM structure-property-performance linkages at a full application scale. △ Less

Submitted 15 December, 2025; v1 submitted 15 September, 2025; originally announced September 2025.

Propagating Collective Spin-valley Modes in Twisted WSe2

Authors: Richen Xiong, Yi Guo, Chenxin Qin, Taige Wang, Fanzhao Yin, Samuel L. Brantly, Youngjoon Choi, Junhang Qi, Jinfei Zhou, Zihan Zhang, Melike Erdi, Kenji Watanabe, Takashi Taniguchi, Shu Zhang, Seth Ariel Tongay, Andrea F. Young, Liang Fu, Chenhao Jin

Abstract: The emergence of neutral collective modes is a hallmark of correlated quantum phases but is often challenging to probe experimentally. In two-dimensional flatband systems, charge responses have been intensively investigated yet neutral excitations remain largely unexplored. In particular, intervalley coherent state (IVC) features a neutral Goldstone mode due to spontaneously broken valley U(1) sym… ▽ More The emergence of neutral collective modes is a hallmark of correlated quantum phases but is often challenging to probe experimentally. In two-dimensional flatband systems, charge responses have been intensively investigated yet neutral excitations remain largely unexplored. In particular, intervalley coherent state (IVC) features a neutral Goldstone mode due to spontaneously broken valley U(1) symmetry. While IVC state has been proposed as a unifying theme across graphene and semiconductor based systems, its defining feature, the neutral Goldstone mode, remains elusive in experiment. Here we investigate space and time resolved transport of neutral modes in twisted WSe2 moire superlattices through a novel ultrafast imaging technique. We uncover two new propagating collective modes with very different velocities, which emerge near the van Hove singularity (VHS) in both intermediate (3.5 to 4 degree) and large (around 5 degree) angle twisted WSe2. The fast-propagating mode has a large speed of about 3 km/s and is consistent with a Goldstone mode for an IVC state, while the slow-moving mode is likely a gapped amplitude mode. They can be understood as the spin-valley analogues of collective modes of a superfluid, whose propagation is imaged for the first time in a condensed matter system. Our study demonstrates a powerful new approach for probing charge-neutral modes in quantum materials and offers key insights into the interplay between charge and spin-valley physics in moire superlattices. △ Less

Submitted 17 June, 2026; v1 submitted 24 July, 2025; originally announced July 2025.

Journal ref: Nature Physics 22 877-883 (2026)

Higher Structures on Boundary Conformal Manifolds: Higher Berry Phase and Boundary Conformal Field Theory

Authors: Yichul Choi, Hyunsoo Ha, Dongyeob Kim, Yuya Kusuki, Shuhei Ohyama, Shinsei Ryu

Abstract: We introduce the notion of higher Berry connection and curvature in the space of conformal boundary conditions in (1+1)d conformal field theories (CFT), related to each other by exactly marginal boundary deformations, forming a "boundary conformal manifold." Our definition builds upon previous works on tensor networks, such as matrix product states (MPS), where the triple inner product or multi-wa… ▽ More We introduce the notion of higher Berry connection and curvature in the space of conformal boundary conditions in (1+1)d conformal field theories (CFT), related to each other by exactly marginal boundary deformations, forming a "boundary conformal manifold." Our definition builds upon previous works on tensor networks, such as matrix product states (MPS), where the triple inner product or multi-wavefunction overlap plays the key geometric role. On the one hand, our boundary conformal field theory (BCFT) formulation of higher Berry phase provides a new analytic tool to study families of invertible phases in condensed matter systems. On the other hand, it uncovers a new geometric structure on the moduli space of conformal boundary conditions, beyond the usual Riemannian structure defined through the Zamolodchikov metric. When the boundary conformal manifold has an interpretation as the position moduli space of a D-brane, our higher Berry connection coincides with the NS-NS $B$-field in string theory. The general definition does not require such an interpretation and is formulated purely field-theoretically, in terms of correlation functions of boundary-condition-changing (bcc) operators. We also explore a connection between higher Berry connections and functional Berry connections in the loop spaces of boundary conformal manifolds. △ Less

Submitted 16 July, 2025; originally announced July 2025.

Comments: 63 pages

Report number: KYUSHU-HET-327, RIKEN-iTHEMS-Report-25

Multi-task parallelism for robust pre-training of graph foundation models on multi-source, multi-fidelity atomistic modeling data

Authors: Massimiliano Lupo Pasini, Jong Youl Choi, Pei Zhang, Kshitij Mehta, Rylie Weaver, Ashwin M. Aji, Karl W. Schulz, Jorda Polo, Prasanna Balaprakash

Abstract: Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict da… ▽ More Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict data-specific outputs. This approach stabilizes pre-training and enhances a model's transferability to unexplored chemical regions. Preliminary results on approximately four million structures are encouraging, yet questions remain about generalizability to larger, more diverse datasets and scalability on supercomputers. We propose a multi-task parallelism method that distributes each head across computing resources with GPU acceleration. Implemented in the open-source HydraGNN architecture, our method was trained on over 24 million structures from five datasets and tested on the Perlmutter, Aurora, and Frontier supercomputers, demonstrating efficient scaling on all three highly heterogeneous super-computing architectures. △ Less

Submitted 26 June, 2025; originally announced June 2025.

Comments: 15 pages, 4 figures, 2 tables

MSC Class: 68T07; 68T09 ACM Class: I.2; I.2.5; I.2.11

Sedimentation equilibrium as a probe of the pressure equation of state of active colloids

Authors: Yunhee Choi, Elijah Schiltz-Rouse, Parvin Bayati, Stewart A. Mallory

Abstract: We introduce a theoretical and computational framework for extracting the pressure equation of state (EoS) of an active suspension from its steady-state sedimentation profile. As EoSs are prerequisites for many theories in active matter, determining how pressure depends on key parameters such as density, activity, and interparticle interactions is essential to make quantitative predictions relevan… ▽ More We introduce a theoretical and computational framework for extracting the pressure equation of state (EoS) of an active suspension from its steady-state sedimentation profile. As EoSs are prerequisites for many theories in active matter, determining how pressure depends on key parameters such as density, activity, and interparticle interactions is essential to make quantitative predictions relevant to materials design and engineering applications. Focusing on the one-dimensional active Brownian particle (1D-ABP) model, we show that the pressure measured in a homogeneous periodic system can be recovered from the spatial profiles established in sedimentation equilibrium. Our approach is based on exact mechanical considerations and provides a direct route for determining pressure from experimentally measurable quantities. This work compares sedimentation-derived equations of state with those obtained from periodic simulations, establishing a foundation for using sedimentation as a generic tool to characterize the behavior of active suspensions. △ Less

Submitted 20 June, 2025; originally announced June 2025.

Comments: (11 pages, 5 figures) Comments Welcome!

Faceting transition in aluminum as a grain boundary phase transition

Authors: Yoonji Choi, Tobias Brink

Abstract: Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive the faceting. This picture is complicated by faceting/defaceting transitions where the free energy difference between the two states depends on the temperature. S… ▽ More Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive the faceting. This picture is complicated by faceting/defaceting transitions where the free energy difference between the two states depends on the temperature. Such transitions have been observed and modeled before, but their exact nature was not fully understood. Here, we use atomistic computer simulations to show that a well known faceting transition in $Σ3$ [111] tilt grain boundaries in Al is in fact a grain boundary phase transition (also called complexion transition). This means that the faceted and defaceted boundaries are associated with different atomic structures, which have different thermodynamic stability ranges. At low temperatures, the grain boundary phase associated with faceting is stable, while at high temperatures the flat grain boundary phase is stable. We also report on our thorough tests of Al interatomic potentials for this purpose, which include comparisons to density-functional theory calculations. Our chosen potential performs well for our grain boundaries. As a consequence we were able to obtain results that align with previous experimental results. △ Less

Submitted 24 September, 2025; v1 submitted 16 June, 2025; originally announced June 2025.

Comments: 15 pages, 11 figures

Journal ref: Phys. Rev. Mater. 9, 083607 (2025)

Resolving Intervalley Gaps and Many-Body Resonances in Moiré Superconductor

Authors: Hyunjin Kim, Gautam Rai, Lorenzo Crippa, Dumitru Călugăru, Haoyu Hu, Youngjoon Choi, Lingyuan Kong, Eli Baum, Yiran Zhang, Ludwig Holleis, Kenji Watanabe, Takashi Taniguchi, Andrea F. Young, B. Andrei Bernevig, Roser Valentí, Giorgio Sangiovanni, Tim Wehling, Stevan Nadj-Perge

Abstract: Magic-angle twisted multilayer graphene stands out as a highly tunable class of moiré materials that exhibit strong electronic correlations and robust superconductivity. However, understanding the relations between the low-temperature superconducting phase and the preceding correlated phases established at higher temperatures remains a challenge. Here, we employ scanning tunneling microscopy and s… ▽ More Magic-angle twisted multilayer graphene stands out as a highly tunable class of moiré materials that exhibit strong electronic correlations and robust superconductivity. However, understanding the relations between the low-temperature superconducting phase and the preceding correlated phases established at higher temperatures remains a challenge. Here, we employ scanning tunneling microscopy and spectroscopy to track the formation sequence of correlated phases established by the interplay of dynamic correlations, intervalley coherence, and superconductivity in magic-angle twisted trilayer graphene (MATTG). We discover the existence of two well-resolved gaps pinned at the Fermi level within the superconducting doping range. While the outer gap, previously associated with pseudogap phase, persists at high temperatures and magnetic fields, the newly revealed inner gap is more fragile in line with superconductivity MATTG transport experiments. Andreev reflection spectroscopy taken at the same location confirms a clear trend that closely follows the doping behaviour of the inner gap, and not the outer one. Moreover, spectroscopy taken at nanoscale domain boundaries further corroborates the contrasting behavior of the two gaps, with the inner gap remaining resilient to structural variations, as expected from the finite superconducting coherence length. By comparing our findings with recent topological heavy-fermion models, we identify that the outer gap originates from the splitting of the Abrikosov-Suhl-Kondo resonance due to the breaking of the valley symmetry arising from correlation-driven effects. Our results suggest an intricate but tractable hierarchy of correlated phases in twisted multilayer graphene. △ Less

Submitted 22 May, 2025; originally announced May 2025.

Comments: main text, extended data and supplementary information

Nanoscale infrared and microwave imaging of stacking faults in multilayer graphene

Authors: Ludwig Holleis, Liam Cohen, Noah Samuelson, Caitlin L. Patterson, Ysun Choi, Marco Valentini, Owen Sheekey, Youngjoon Choi, Jiaxi Zhou, Hari Stoyanov, Takashi Taniguchi, Kenji Watanabe, Qichi Hu, Jin Hee Kim, Cassandra Phillips, Peter De Wolf, Andrea F. Young

Abstract: Graphite occurs in a range of metastable stacking orders characterized by both the number and direction of shifts between adjacent layers by the length of a single carbon-carbon bond. At the extremes are Bernal (or ``ABAB...'') stacking, where the direction of the interlayer shift alternates with each layer, and rhombohedral (or ``ABCABC...'') stacking order where the shifts are always in the same… ▽ More Graphite occurs in a range of metastable stacking orders characterized by both the number and direction of shifts between adjacent layers by the length of a single carbon-carbon bond. At the extremes are Bernal (or ``ABAB...'') stacking, where the direction of the interlayer shift alternates with each layer, and rhombohedral (or ``ABCABC...'') stacking order where the shifts are always in the same direction. However, for an N-layer system, there are in principle $N-1$ unique metastable stacking orders of this type. Recently, it has become clear that stacking order has a strong effect on the low energy electronic band structure with single-layer shifts completely altering the electronic properties. Most experimental work has focused on the extremal stacking orders in large part due to the difficulty of isolating and identifying intermediate orders. Motivated by this challenge, here we describe two atomic force microscopy (AFM) based techniques to unambiguously distinguish stacking orders and defects in graphite flakes. Photo-thermal infrared atomic force microscope (AFM-IR) is able to distinguish stacking orders across multiple IR wavelengths and readily provides absolute contrast via IR spectral analysis. Scanning microwave impedance microscopy (sMIM) can distinguish the relative contrast between Bernal, intermediate and rhombohedral domains. We show that both techniques are well suited to characterizing graphite van der Waals devices, providing high contrast determination of stacking order, subsurface imaging of graphene flakes buried under a hexagonal boron nitride (hBN) dielectric layer, and identifying nanoscale domain walls. Our results pave the way for the reliable fabrication of graphene multilayer devices of definite interlayer registry. △ Less

Submitted 24 April, 2025; originally announced April 2025.

Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling

Authors: Chaojian Li, Zhifan Ye, Massimiliano Lupo Pasini, Jong Youl Choi, Cheng Wan, Yingyan Celine Lin, Prasanna Balaprakash

Abstract: Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific discovery. Graph Neural Networks (GNNs) represent the state-of-the-art approach for modeling atomistic material data thanks to their capacity to capture complex relatio… ▽ More Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific discovery. Graph Neural Networks (GNNs) represent the state-of-the-art approach for modeling atomistic material data thanks to their capacity to capture complex relational structures. While machine learning performance has historically improved with larger models and datasets, GNNs for atomistic materials modeling remain relatively small compared to large language models (LLMs), which leverage billions of parameters and terabyte-scale datasets to achieve remarkable performance in their respective domains. To address this gap, we explore the scaling limits of GNNs for atomistic materials modeling by developing a foundational model with billions of parameters, trained on extensive datasets in terabyte-scale. Our approach incorporates techniques from LLM libraries to efficiently manage large-scale data and models, enabling both effective training and deployment of these large-scale GNN models. This work addresses three fundamental questions in scaling GNNs: the potential for scaling GNN model architectures, the effect of dataset size on model accuracy, and the applicability of LLM-inspired techniques to GNN architectures. Specifically, the outcomes of this study include (1) insights into the scaling laws for GNNs, highlighting the relationship between model size, dataset volume, and accuracy, (2) a foundational GNN model optimized for atomistic materials modeling, and (3) a GNN codebase enhanced with advanced LLM-based training techniques. Our findings lay the groundwork for large-scale GNNs with billions of parameters and terabyte-scale datasets, establishing a scalable pathway for future advancements in atomistic materials modeling. △ Less

Submitted 10 April, 2025; originally announced April 2025.

Comments: Accepted by DAC'25

Origin of Enhanced Performance when Mn-Rich Rocksalt Cathodes transform to $δ$-DRX

Authors: Shashwat Anand, Tara P. Mishra, Peichen Zhong, Yunyeong Choi, KyuJung Jun, Tucker Holstun, Gerbrand Ceder

Abstract: Most Mn-rich cathodes are known to undergo phase transformation into structures resembling spinel-like ordering upon electrochemical cycling. Recently, the irreversible transformation of Ti-containing Mn-rich disordered rock-salt cathodes into a phase -- named $δ$ -- with nanoscale spinel-like domains has been shown to increase energy density, capacity retention, and rate capability. However, the… ▽ More Most Mn-rich cathodes are known to undergo phase transformation into structures resembling spinel-like ordering upon electrochemical cycling. Recently, the irreversible transformation of Ti-containing Mn-rich disordered rock-salt cathodes into a phase -- named $δ$ -- with nanoscale spinel-like domains has been shown to increase energy density, capacity retention, and rate capability. However, the nature of the boundaries between domains and their relationship with composition and electrochemistry are not well understood. In this work, we discuss how the transformation into the multi-domain structure results in eight variants of Spinel domains, which is crucial for explaining the nanoscale domain formation in the $δ$-phase. We study the energetics of crystallographically unique boundaries and the possibility of Li-percolation across them with a fine-tuned CHGNet machine learning interatomic potential. Energetics of $16d$ vacancies reveal a strong affinity to segregate to the boundaries, thereby opening Li-pathways at the boundary to enhance long-range Li-percolation in the $δ$ structure. Defect calculations of the relatively low-mobility Ti show how it can influence the extent of Spinel ordering, domain morphology and size significantly; leading to guidelines for engineering electrochemical performance through changes in composition. △ Less

Submitted 26 February, 2025; originally announced February 2025.

The Classical-to-Quantum Crossover in strain-induced ferroelectric transition in SrTiO$_3$ membranes

Authors: Jiarui Li, Yonghun Lee, Yongseong Choi, Jong-Woo Kim, Paul Thompson, Kevin J. Crust, Ruijuan Xu, Harold Y. Hwang, Philip J. Ryan, Wei-Sheng Lee

Abstract: Mechanical strain presents an effective control over symmetry-breaking phase transitions. In quantum paralelectric SrTiO3, strain can induce the ferroelectric transition via modification of local Ti potential landscape. However, brittle bulk materials can only withstand limited strain range (~0.1%). Taking advantage of nanoscopically-thin freestanding membranes, we demonstrated in-situ strain-indu… ▽ More Mechanical strain presents an effective control over symmetry-breaking phase transitions. In quantum paralelectric SrTiO3, strain can induce the ferroelectric transition via modification of local Ti potential landscape. However, brittle bulk materials can only withstand limited strain range (~0.1%). Taking advantage of nanoscopically-thin freestanding membranes, we demonstrated in-situ strain-induced reversible ferroelectric transition in a single freestanding SrTiO3 membranes. We measure the ferroelectric order by detecting the local anisotropy of the Ti 3d orbital using X-ray linear dichroism at the Ti-K pre-edge, while the strain is determined by X-ray diffraction. With reduced thickness, the SrTiO3 membranes remain elastic with >1% tensile strain cycles. A robust displacive ferroelectricity appears beyond a temperature-dependent critical strain. Interestingly, we discover a crossover from a classical ferroelectric transition to a quantum regime at low temperatures, which enhances strain-induced ferroelectricity. Our results offer a new opportunities to strain engineer functional properties in low dimensional quantum materials and provide new insights into the role of the ferroelectric fluctuations in quantum paraelectric SrTiO3. △ Less

Submitted 4 February, 2025; originally announced February 2025.

Comments: 19 pages, 4 figures

Unveiling Topological Hinge States in the Higher-Order Topological Insulator WTe$_2$ Based on the Fractional Josephson Effect

Authors: Yong-Bin Choi, Jinho Park, Woochan Jung, Sein Park, Mazhar N. Ali, Gil-Ho Lee

Abstract: Higher-order topological insulators (HOTIs) represent a novel class of topological materials, characterised by the emergence of topological boundary modes at dimensions two or more lower than those of bulk materials. Recent experimental studies have identified conducting channels at the hinges of HOTIs, although their topological nature remains unexplored. In this study, we investigated Shapiro st… ▽ More Higher-order topological insulators (HOTIs) represent a novel class of topological materials, characterised by the emergence of topological boundary modes at dimensions two or more lower than those of bulk materials. Recent experimental studies have identified conducting channels at the hinges of HOTIs, although their topological nature remains unexplored. In this study, we investigated Shapiro steps in Al-WTe$_2$-Al proximity Josephson junctions (JJs) under microwave irradiation and examined the topological properties of the hinge states in WTe$_2$. Specifically, we analysed the microwave frequency dependence of the absence of the first Shapiro step in hinge-dominated JJs, attributing this phenomenon to the 4$π$-periodic current-phase relationship characteristic of topological JJs. These findings may encourage further research into topological superconductivity with topological hinge states in superconducting hybrid devices based on HOTIs. Such advances could lead to the realisation of Majorana zero modes for topological quantum physics and pave the way for applications in spintronic devices. △ Less

Submitted 30 January, 2025; originally announced January 2025.

Journal ref: Current Applied Physics, 86, 141-147 (2026)

Dynamic realization of emergent high-dimensional optical vortices

Authors: Dongha Kim, Geonhyeong Park, Yun-Seok Choi, Arthur Baucour, Jisung Hwang, Sanghyeok Park, Hee Seong Yun, Jonghwa Shin, Haiwen Wang, Shanhui Fan, Dong Ki Yoon, Min-Kyo Seo

Abstract: The dimensionality of vortical structures has recently been extended beyond two dimensions, providing higher-order topological characteristics and robustness for high-capacity information processing and turbulence control. The generation of high-dimensional vortical structures has mostly been demonstrated in classical systems through the complex interference of fluidic, acoustic, or electromagneti… ▽ More The dimensionality of vortical structures has recently been extended beyond two dimensions, providing higher-order topological characteristics and robustness for high-capacity information processing and turbulence control. The generation of high-dimensional vortical structures has mostly been demonstrated in classical systems through the complex interference of fluidic, acoustic, or electromagnetic waves. However, natural materials rarely support three- or higher-dimensional vortical structures and their physical interactions. Here, we present a high-dimensional gradient thickness optical cavity (GTOC) in which the optical coupling of planar metal-dielectric multilayers implements topological interactions across multiple dimensions. Topological interactions in high-dimensional GTOC construct non-trivial topological phases, which induce high-dimensional vortical structures in generalized parameter space in three, four dimensions, and beyond. These emergent high-dimensional vortical structures are observed under electro-optic tomography as optical vortex dynamics in two-dimensional real-space, employing the optical thicknesses of the dielectric layers as synthetic dimensions. We experimentally demonstrate emergent vortical structures, optical vortex lines and vortex rings, in a three-dimensional generalized parameter space and their topological transitions. Furthermore, we explore four-dimensional vortical structures, termed optical vortex sheets, which provide the programmability of real-space optical vortex dynamics. Our findings hold significant promise for emulating high-dimensional physics and developing active topological photonic devices. △ Less

Submitted 2 January, 2025; originally announced January 2025.

Comments: 21 pages,5 figures

Visualizing incommensurate inter-valley coherent states in rhombohedral trilayer graphene

Authors: Yiwen Liu, Ambikesh Gupta, Youngjoon Choi, Yaar Vituri, Hari Stoyanov, Jiewen Xiao, Yanzhen Wang, Haibiao Zhou, Barun Barick, Takashi Taniguchi, Kenji Watanabe, Binghai Yan, Erez Berg, Andrea F. Young, Haim Beidenkopf, Nurit Avraham

Abstract: ABC-stacked rhombohedral graphene multilayers exhibit a wide variety of electronic ground states characterized by broken isospin symmetry and superconductivity. Recently, indirect evidence of inter-valley coherent (IVC) order has been reported in rhombohedral trilayer graphene (RTG), with possible implications for the origin of superconductivity. Here, we report the direct visualization of IVC ord… ▽ More ABC-stacked rhombohedral graphene multilayers exhibit a wide variety of electronic ground states characterized by broken isospin symmetry and superconductivity. Recently, indirect evidence of inter-valley coherent (IVC) order has been reported in rhombohedral trilayer graphene (RTG), with possible implications for the origin of superconductivity. Here, we report the direct visualization of IVC order in RTG using scanning tunneling microscopy and spectroscopy. Tuning the chemical potential through the Van Hove singularity near the edge of the valence band, we observe a cascade of phase transitions associated with the formation of half- and quarter-metal states. IVC phases, distinguished by an enlarged real space unit cell, are directly imaged near both the high- and low-density boundaries of the half-metal phase. At high hole density, we precisely reconstruct the IVC band structure through quasiparticle interference. Intriguingly, the charge density modulations reveal a C3-symmetric incommensurate IVC order that agrees with the recent prediction of an IVC-crystal phase. Our findings demonstrate that IVC phases are a widespread symmetry-broken ground state within graphene systems. △ Less

Submitted 17 November, 2024; originally announced November 2024.

Comments: 22 pages, 4 figures

Dynamic Competition Between Hubbard and Superexchange Interactions Selectively Localizes Electrons and Holes Through Polarons

Authors: Jocelyn L. Mendes, Hyun Jun Shin, Jae Yeon Seo, Nara Lee, Young Jai Choi, Joel B. Varley, Scott K. Cushing

Abstract: Controlling the effects of photoexcited polarons in transition metal oxides can enable the long timescale charge separation necessary for renewable energy applications as well as controlling new quantum phases through dynamically tunable electron-phonon coupling. In previously studied transition metal oxides, polaron formation is facilitated by a photoexcited ligand-to-metal charge transfer (LMCT)… ▽ More Controlling the effects of photoexcited polarons in transition metal oxides can enable the long timescale charge separation necessary for renewable energy applications as well as controlling new quantum phases through dynamically tunable electron-phonon coupling. In previously studied transition metal oxides, polaron formation is facilitated by a photoexcited ligand-to-metal charge transfer (LMCT). When the polaron is formed, oxygen atoms move away from iron centers, which increases carrier localization at the metal center and decreases charge hopping. Studies of yttrium iron garnet and erbium iron oxide have suggested that strong electron and spin correlations can modulate photoexcited polaron formation. To understand the interplay between strong spin and electronic correlations in highly polar materials, we studied gadolinium iron oxide (GdFeO3), which selectively forms photoexcited polarons through an Fe-O-Fe superexchange inter-action. Excitation-wavelength-dependent transient extreme ultraviolet (XUV) spectroscopy selectively excites LMCT and metal-to-metal charge transfer transitions (MMCT). The LMCT transition suppresses photoexcited polaron formation due to the balance between superexchange and Hubbard interactions, while MMCT transitions result in photoexcited polaron formation within 250+/-40 fs. Ab initio theory demonstrates that electron and hole polarons localize on iron centers following MMCT. In addition to understanding how strong electronic and spin correlations can control strong electron-phonon coupling, these experiments separately measure electron and hole polaron interactions on neighboring metal centers for the first time, providing insight into a large range of charge-transfer and Mott-Hubbard insulators. △ Less

Submitted 20 June, 2025; v1 submitted 1 November, 2024; originally announced November 2024.

Comments: 29 pages, 17 figures

Journal ref: J. Am. Chem. Soc. 2025, 147, 19, 16018-16026

Unconventional topological phase transition of the Hopf insulator

Authors: Sunje Kim, Ysun Choi, Hyeongmuk Lim, Bohm-Jung Yang

Abstract: The topological phase transition between two band insulators is mediated by a gapless state whose low-energy band structure normally contains sufficient information for describing the topology change. In this work, we show that there is a class of topological insulators whose topological phase transition cannot be explained by this conventional paradigm. Taking the Hopf insulator as a representati… ▽ More The topological phase transition between two band insulators is mediated by a gapless state whose low-energy band structure normally contains sufficient information for describing the topology change. In this work, we show that there is a class of topological insulators whose topological phase transition cannot be explained by this conventional paradigm. Taking the Hopf insulator as a representative example, we show that the change of the Hopf invariant requires the information of wave functions as well as the gapless band structure simultaneously. More explicitly, the description of the Hopf invariant change requires us to trace not only the trajectory of Weyl points but also the evolution of the preimages for two distinct eigenstates. We show that such an unconventional topological phase transition originates from the fact that the Hopf invariant is well-defined when all the lower dimensional topological invariants are trivial, which in turn allows us to lift the classifying space of occupied state projectors to the corresponding universal 2-covering space of wave functions. Generalizing our theory to inversion-symmetric 10-fold Altland-Zirnbauer symmetry classes, we provide a complete list of symmetry classes, all of which turn out to have delicate band topology related to the Hopf invariant, where similar unconventional topological phase transitions can appear. △ Less

Submitted 4 October, 2024; originally announced October 2024.

Comments: Main text: 5 pages, 3 figures, Supplemental materials: 8 pages, 2 figures

Harnessing On-Machine Metrology Data for Prints with a Surrogate Model for Laser Powder Directed Energy Deposition

Authors: Michael Juhasz, Eric Chin, Youngsoo Choi, Joseph T. McKeown, Saad Khairallah

Abstract: In this study, we leverage the massive amount of multi-modal on-machine metrology data generated from Laser Powder Directed Energy Deposition (LP-DED) to construct a comprehensive surrogate model of the 3D printing process. By employing Dynamic Mode Decomposition with Control (DMDc), a data-driven technique, we capture the complex physics inherent in this extensive dataset. This physics-based surr… ▽ More In this study, we leverage the massive amount of multi-modal on-machine metrology data generated from Laser Powder Directed Energy Deposition (LP-DED) to construct a comprehensive surrogate model of the 3D printing process. By employing Dynamic Mode Decomposition with Control (DMDc), a data-driven technique, we capture the complex physics inherent in this extensive dataset. This physics-based surrogate model emphasizes thermodynamically significant quantities, enabling us to accurately predict key process outcomes. The model ingests 21 process parameters, including laser power, scan rate, and position, while providing outputs such as melt pool temperature, melt pool size, and other essential observables. Furthermore, it incorporates uncertainty quantification to provide bounds on these predictions, enhancing reliability and confidence in the results. We then deploy the surrogate model on a new, unseen part and monitor the printing process as validation of the method. Our experimental results demonstrate that the predictions align with actual measurements with high accuracy, confirming the effectiveness of our approach. This methodology not only facilitates real-time predictions but also operates at process-relevant speeds, establishing a basis for implementing feedback control in LP-DED. △ Less

Submitted 2 April, 2025; v1 submitted 11 September, 2024; originally announced September 2024.

Comments: 19 pages, 9 figures

Noninvertible Symmetry-Resolved Affleck-Ludwig-Cardy Formula and Entanglement Entropy from the Boundary Tube Algebra

Authors: Yichul Choi, Brandon C. Rayhaun, Yunqin Zheng

Abstract: We derive a refined version of the Affleck-Ludwig-Cardy formula for a 1+1d conformal field theory, which controls the asymptotic density of high energy states on an interval transforming under a given representation of a noninvertible global symmetry. We use this to determine the universal leading and sub-leading contributions to the noninvertible symmetry-resolved entanglement entropy of a single… ▽ More We derive a refined version of the Affleck-Ludwig-Cardy formula for a 1+1d conformal field theory, which controls the asymptotic density of high energy states on an interval transforming under a given representation of a noninvertible global symmetry. We use this to determine the universal leading and sub-leading contributions to the noninvertible symmetry-resolved entanglement entropy of a single interval. As a concrete example, we show that the ground state entanglement Hamiltonian for a single interval in the critical double Ising model enjoys a Kac-Paljutkin $H_8$ Hopf algebra symmetry when the boundary conditions at the entanglement cuts are chosen to preserve the product of two Kramers-Wannier symmetries, and we present the corresponding symmetry-resolved entanglement entropies. Our analysis utilizes recent developments in symmetry topological field theories (SymTFTs). △ Less

Submitted 3 November, 2025; v1 submitted 4 September, 2024; originally announced September 2024.

Comments: 7 pages + appendices, fixed a minor error in Equation (39)

Journal ref: Physical Review Letters 133, no. 25 (2024): 251602

Generalized Tube Algebras, Symmetry-Resolved Partition Functions, and Twisted Boundary States

Authors: Yichul Choi, Brandon C. Rayhaun, Yunqin Zheng

Abstract: We introduce a class of generalized tube algebras which describe how finite, non-invertible global symmetries of bosonic 1+1d QFTs act on operators which sit at the intersection point of a collection of boundaries and interfaces. We develop a 2+1d symmetry topological field theory (SymTFT) picture of boundaries and interfaces which, among other things, allows us to deduce the representation theory… ▽ More We introduce a class of generalized tube algebras which describe how finite, non-invertible global symmetries of bosonic 1+1d QFTs act on operators which sit at the intersection point of a collection of boundaries and interfaces. We develop a 2+1d symmetry topological field theory (SymTFT) picture of boundaries and interfaces which, among other things, allows us to deduce the representation theory of these algebras. In particular, we initiate the study of a character theory, echoing that of finite groups, and demonstrate how many representation-theoretic quantities can be expressed as partition functions of the SymTFT on various backgrounds, which in turn can be evaluated explicitly in terms of generalized half-linking numbers. We use this technology to explain how the torus and annulus partition functions of a 1+1d QFT can be refined with information about its symmetries. We are led to a vast generalization of Ishibashi states in CFT: to any multiplet of conformal boundary conditions which transform into each other under the action of a symmetry, we associate a collection of generalized Ishibashi states, in terms of which the twisted sector boundary states of the theory and all of its orbifolds can be obtained as linear combinations. We derive a generalized Verlinde formula involving the characters of the boundary tube algebra which ensures that our formulas for the twisted sector boundary states respect open-closed duality. Our approach does not rely on rationality or the existence of an extended chiral algebra; however, in the special case of a diagonal RCFT with chiral algebra $V$ and modular tensor category $\mathscr{C}$, our formalism produces explicit closed-form expressions - in terms of the $F$-symbols and $R$-matrices of $\mathscr{C}$, and the characters of $V$ - for the twisted Cardy states, and the torus and annulus partition functions decorated by Verlinde lines. △ Less

Submitted 2 February, 2026; v1 submitted 3 September, 2024; originally announced September 2024.

Comments: 107 pages + appendices, referee suggestions adopted, accepted in Commun. Math. Phys

Superconductivity and quantized anomalous Hall in rhombohedral graphene

Authors: Youngjoon Choi, Ysun Choi, Marco Valentini, Caitlin L. Patterson, Ludwig F. W. Holleis, Owen I. Sheekey, Hari Stoyanov, Xiang Cheng, Takashi Taniguchi, Kenji Watanabe, Andrea F. Young

Abstract: Inducing superconducting correlations in chiral edge states is predicted to generate topologically protected zero energy modes with exotic quantum statistics. Experimental efforts to date have focused on engineering interfaces between superconducting materials typically amorphous metals and semiconducting quantum Hall or quantum anomalous Hall (QAH) systems. However, the interfacial disorder inher… ▽ More Inducing superconducting correlations in chiral edge states is predicted to generate topologically protected zero energy modes with exotic quantum statistics. Experimental efforts to date have focused on engineering interfaces between superconducting materials typically amorphous metals and semiconducting quantum Hall or quantum anomalous Hall (QAH) systems. However, the interfacial disorder inherent in this approach can prevent the formation of isolated topological modes. An appealing alternative is to use low-density flat band materials where the ground state can be tuned between intrinsic superconducting and quantum anomalous Hall states using only the electric field effect. However, quantized transport and superconductivity have not been simultaneously achieved. Here, we show that rhombohedral tetralayer graphene aligned to a hexagonal boron nitride substrate hosts a quantized anomalous Hall state at superlattice filling $ν=-1$ as well as a superconducting state at $ν-3.5$ at zero magnetic field. Remarkably, gate voltage can also be used to actuate nonvolatile switching of the chirality in the quantum anomalous Hall state, allowing, in principle, arbitrarily reconfigurable networks of topological edge modes in locally gated devices. Thermodynamic compressibility measurements further reveal a topologically ordered fractional Chern insulator at $ν=2/3$-also stable at zero magnetic field-enabling proximity coupling between superconductivity and fractionally charged edge modes. Finally, we show that, as in rhombohedral bi- and trilayers, integrating a transition metal dichalcogenide layer to the heterostructure nucleates a new superconducting pocket, while leaving the topology of the $ν=-1$ quantum anomalous Hall state intact. Our results pave the way for a new generation of hybrid interfaces between superconductors and topological edge states in the low-disorder limit. △ Less

Submitted 15 April, 2025; v1 submitted 22 August, 2024; originally announced August 2024.

Journal ref: Nature 639, 342 347 (2025)

Superconductivity and spin canting in spin-orbit proximitized rhombohedral trilayer graphene

Authors: Caitlin L. Patterson, Owen I. Sheekey, Trevor B. Arp, Ludwig F. W. Holleis, Jin Ming Koh, Youngjoon Choi, Tian Xie, Siyuan Xu, Evgeny Redekop, Grigory Babikyan, Haoxin Zhou, Xiang Cheng, Takashi Taniguchi, Kenji Watanabe, Chenhao Jin, Etienne Lantagne-Hurtubise, Jason Alicea, Andrea F. Young

Abstract: Graphene and transition metal dichalcogenide flat-band systems show similar phase diagrams, replete with magnetic and superconducting phases. An abiding question has been whether magnetic ordering competes with superconductivity or facilitates pairing. The advent of crystalline graphene superconductors enables a new generation of controlled experiments to probe the microscopic origin of supercondu… ▽ More Graphene and transition metal dichalcogenide flat-band systems show similar phase diagrams, replete with magnetic and superconducting phases. An abiding question has been whether magnetic ordering competes with superconductivity or facilitates pairing. The advent of crystalline graphene superconductors enables a new generation of controlled experiments to probe the microscopic origin of superconductivity. For example, recent studies of Bernal bilayer graphene show a dramatic increase in the observed domain and critical temperature $T_c$ of superconducting states in the presence of enhanced spin-orbit coupling; the mechanism for this enhancement, however, remains unclear. Here, we show that introducing spin-orbit coupling in rhombohedral trilayer graphene (RTG) via substrate proximity effect generates new superconducting pockets for both electron and hole doping, with maximal $T_c\approx$ 300mK three times larger than in RTG encapsulated by hexagonal boron nitride alone. Using local magnetometry and thermodynamic compressibility measurements, we show that superconductivity straddles an apparently continuous transition between a spin-canted state with a finite in-plane magnetic moment and a state with complete spin-valley locking. This transition is reproduced in our Hartree-Fock calculations, where it is driven by the competition between spin-orbit coupling and the carrier-density-tuned Hund's interaction. Our experiment suggests that the enhancement of superconductivity by spin-orbit coupling is driven not by a change in the ground state symmetry or degeneracy but rather by a quantitative change in the canting angle. These results align with a recently proposed mechanism for the enhancement of superconductivity in spin-orbit coupled rhombohedral multilayers, in which fluctuations in the spin-canting order contribute to the pairing interaction. △ Less

Submitted 19 August, 2024; originally announced August 2024.

Pairing interaction from Demons in Sr$_2$RuO$_4$

Authors: Young Woo Choi, Jisoon Ihm, Marvin L. Cohen

Abstract: We investigate the properties of the recently observed "demon" mode, a 3D acoustic plasmon, in Sr$_2$RuO$_4$ with an emphasis on evaluating its role for the pairing interactions in this superconductor. The demon mode is a low-energy electronic excitation, and it has been suggested that it could contribute to a reduced Coulomb repulsion and even a possible attractive interaction between electrons.… ▽ More We investigate the properties of the recently observed "demon" mode, a 3D acoustic plasmon, in Sr$_2$RuO$_4$ with an emphasis on evaluating its role for the pairing interactions in this superconductor. The demon mode is a low-energy electronic excitation, and it has been suggested that it could contribute to a reduced Coulomb repulsion and even a possible attractive interaction between electrons. In this study, we explicitly calculate the dynamically screened Coulomb interaction for Sr$_2$RuO$_4$ by using a renormalized tight-binding band structure and the random phase approximation for the dielectric function. Although the focus here is on Sr$_2$RuO$_4$, this material is considered mainly as a prototype system, having an observed demon mode, and our results should be considered as a guide for application to other systems. Our calculations show that there are regions in ($\mathbf{q}$, $ω$) space where the Coulomb interaction becomes attractive. We find that, although the demon mode is not capable of producing a total attractive electron pairing interaction in Sr$_2$RuO$_4$, it does contribute to a significant reduction in the Coulomb repulsion at the relevant pairing energy scale. △ Less

Submitted 2 July, 2024; originally announced July 2024.

Diamond molecular balance: Revolutionizing high-resolution mass spectrometry from MDa to TDa at room temperature

Authors: Donggeun Lee, Seung-Woo Jeon, Chang-Hwan Yi, Yang-Hee Kim, Yeeun Choi, Sang-Hun Lee, Jinwoong Cha, Seung-Bo Shim, Junho Suh, Il-Young Kim, Dongyeon Daniel Kang, Hojoong Jung, Cherlhyun Jeong, Jae-pyoung Ahn, Hee Chul Park, Sang-Wook Han, Chulki Kim

Abstract: The significance of mass spectrometry lies in its unparalleled ability to accurately identify and quantify molecules in complex samples, providing invaluable insights into molecular structures and interactions. Here, we leverage diamond nanostructures as highly sensitive mass sensors by utilizing a self-excitation mechanism under an electron beam in a conventional scanning electron microscope (SEM… ▽ More The significance of mass spectrometry lies in its unparalleled ability to accurately identify and quantify molecules in complex samples, providing invaluable insights into molecular structures and interactions. Here, we leverage diamond nanostructures as highly sensitive mass sensors by utilizing a self-excitation mechanism under an electron beam in a conventional scanning electron microscope (SEM). The diamond molecular balance (DMB) exhibits an exceptional mass resolution of 0.36 MDa, based on its outstanding mechanical quality factor and frequency stability, along with an extensive dynamic range from MDa to TDa. This positions the DMB at the forefront of molecular balances operating at room temperature. Notably, the DMB demonstrates its ability to measure the mass of a single bacteriophage T4 by precisely locating the analyte on the device. These findings highlight the groundbreaking potential of the DMB as a revolutionary tool for mass spectrometry at room temperature. △ Less

Submitted 25 July, 2024; v1 submitted 4 June, 2024; originally announced June 2024.

Comments: 16 pages, 4 figures

Ballast charges for semiconductor spin qubits

Authors: Yujun Choi, John M. Nichol, Edwin Barnes

Abstract: Semiconductor spin qubits are an attractive platform for quantum computing, but their performance is degraded primarily by fluctuating electromagnetic environments. We introduce the concept of ballast charges, which are induced charges on the surface of an additional screening layer situated below the qubits. The counteractive behavior of these charges can significantly reduce the power spectral d… ▽ More Semiconductor spin qubits are an attractive platform for quantum computing, but their performance is degraded primarily by fluctuating electromagnetic environments. We introduce the concept of ballast charges, which are induced charges on the surface of an additional screening layer situated below the qubits. The counteractive behavior of these charges can significantly reduce the power spectral density associated with fluctuations from two-level systems that contribute to charge noise. Our simulations show that the dephasing time of a spin qubit in a Si/SiGe device increases by a factor of 4 to 6 on average when using this method. We also discuss the physical implementation and potential challenges of this approach. △ Less

Submitted 22 May, 2024; originally announced May 2024.

Comments: 10 pages, 3 figures

Non-invertible and higher-form symmetries in 2+1d lattice gauge theories

Authors: Yichul Choi, Yaman Sanghavi, Shu-Heng Shao, Yunqin Zheng

Abstract: We explore exact generalized symmetries in the standard 2+1d lattice $\mathbb{Z}_2$ gauge theory coupled to the Ising model, and compare them with their continuum field theory counterparts. One model has a (non-anomalous) non-invertible symmetry, and we identify two distinct non-invertible symmetry protected topological phases. The non-invertible algebra involves a lattice condensation operator, w… ▽ More We explore exact generalized symmetries in the standard 2+1d lattice $\mathbb{Z}_2$ gauge theory coupled to the Ising model, and compare them with their continuum field theory counterparts. One model has a (non-anomalous) non-invertible symmetry, and we identify two distinct non-invertible symmetry protected topological phases. The non-invertible algebra involves a lattice condensation operator, which creates a toric code ground state from a product state. Another model has a mixed anomaly between a 1-form symmetry and an ordinary symmetry. This anomaly enforces a nontrivial transition in the phase diagram, consistent with the "Higgs=SPT" proposal. Finally, we discuss how the symmetries and anomalies in these two models are related by gauging, which is a 2+1d version of the Kennedy-Tasaki transformation. △ Less

Submitted 21 May, 2024; originally announced May 2024.

Comments: 33 pages plus appendices

Journal ref: SciPost Phys. 18, 008 (2025)

Crystal Structure-Based Multioutput Property Prediction of Lithium Manganese Nickel Oxide using EfficientNet-B0

Authors: Chee Sien Wong, Benediktus Madika, Jiwon Yeom, Youngwoo Choi, Seungbum Hong

Abstract: Here, we present an EfficientNet-B0-based model to directly predict multiple properties of lithium manganese nickel oxides (LMNO) using their crystal structure images. The model is supposed to predict the energy above the convex hull, bandgap energy, crystal systems, and crystal space groups of LMNOs. In the last layer of the model, a linear function is used to predict the bandgap energy and energ… ▽ More Here, we present an EfficientNet-B0-based model to directly predict multiple properties of lithium manganese nickel oxides (LMNO) using their crystal structure images. The model is supposed to predict the energy above the convex hull, bandgap energy, crystal systems, and crystal space groups of LMNOs. In the last layer of the model, a linear function is used to predict the bandgap energy and energy above the convex hull, while a SoftMax function is used to classify the crystal systems and crystal space groups. In the test set, the percentages of coefficient of determination (R2) scores are 97.73% and 96.50% for the bandgap energy and energy above the convex hull predictions, respectively, while the percentages of accuracy are 99.45% and 99.27% for the crystal system and crystal space group classifications, respectively. The class saliency maps explain that the model pays more attention to the shape of the crystal lattices and gradients around the lattice region occupied by the larger ions. This work provides new insight into using an intelligent model to directly relate the crystal structures of LMNO materials with their properties. △ Less

Submitted 13 May, 2024; originally announced May 2024.