arXiv subjects

Chunjing Jia

Publications and source records attributed to Chunjing Jia.

At least 19 recordsLinked to original sources

arXiv2026

Autoregressive Neural Network Extrapolation of Quantum Spin Dynamics Across Time and Space

Understanding the long-time dynamics of strongly correlated quantum matter remains a major challenge: as quantum entanglement grows during time evolution, conventional numerical methods become increasingly costly, limiting access to the long-range correlations and low-energy excitations that govern gapless systems. Here we show that these dynamical correlations can be extended beyond the accessible numerical window without explicitly evolving the underlying many-body wavefunction. We introduce an autoregressive machine-learning framework that enables the extrapolation of dynamical spin correlations in both time and space beyond the reach of conventional numerical methods. Trained on time-dependent density matrix renormalization group simulations of the gapless XXZ model, our approach is benchmarked against exact solutions available for this analytically solvable system. Combined with physics-informed spatial extension, a multi-layer perceptron model using ReLU activation functions has been shown to be superior to convolutional neural networks and linear regressions for longer time extrapolation. A study of error accumulation further demonstrates that our autoregressive neural network extrapolations are highly robust to perturbations, suggesting stable and reliable predictions. This work offers a complementary route to studying the dynamics of gapless quantum many-body systems, in which machine learning extends and complements the capabilities of state-of-the-art numerical approaches.

cond-mat.str-el↗

arXiv2026

Self-Assembled H2NC Molecular Lattices as a Platform for Tunable Quantum Superlattices

Compared to van der Waals moiré systems, molecular assembly has emerged as an exciting alternative platform for superlattice engineering via heterointegration. The electronic properties of the self-assembled square lattice monolayer molecular crystal of metal-free naphthalocyanine (H$_2$Nc), in particular the electronic band dispersion and their tunability by metal substrates, remain less explored. Using density functional theory, supported by angle-resolved photoemission and scanning tunneling microscopy, we compare the electronic structure of a free-standing H$_2$Nc monolayer with that of H$_2$Nc lattice assembled on noble metal substrates. In the free-standing film, we identify both nearly flat, molecule-localized states and more dispersive bands, and we show that each can be compactly described by an anisotropic tight-binding Hamiltonian that yields band-resolved hopping anisotropies. We further show theoretically the wide tunability in the inter-site hopping and Coulomb interaction based on dielectric and screening environment, and show two experimental realizations using Ag(100) and Au(111) substrates. On Ag(100), orbital hybridization between molecular frontier states and the substrate drives finite spectral weight at the Fermi level and local interfacial polarization. This hybridization enhances the effective intermolecular hopping roughly thirty-fold, drastically reducing $U/t$. Complementary angle-resolved photoemission spectroscopy resolves substantial interfacial charge redistribution and enhanced bandwidth of the HOMO band, consistent with theoretical predictions. These results clarify how metal substrates and gates convert H$_2$Nc from isolated molecules into a tunable 2D lattice, and highlight molecular superlattices as a promising platform in which the effective interaction parameters can be engineered over a wide range.

cond-mat.mtrl-sci↗

arXiv2026

Two-magnon response from light scattering in altermagnets

Altermagnetism is a recently established class of magnetic order that combines fully compensated moments with momentum-dependent spin splitting, yet identifying its spectroscopic fingerprints remains an open challenge. In this work, we investigate finite-momentum two-magnon excitations in a two-dimensional $d$-wave altermagnet by calculating the two-magnon light scattering intensity in different polarization channels. Using linear spin-wave theory and further incorporating the leading $1/S$ quantum corrections, we demonstrate that the characteristic magnon splitting of altermagnets shifts the upper edge of the two-magnon continuum and the corresponding spectral features to higher energy at $\boldsymbol{X}=(π,0)$ relative to the conventional antiferromagnet, by an amount linear in the exchange anisotropy $|δJ_2|$, while leaving the response at the Brillouin-zone center unchanged. Although magnon-magnon interactions strongly redistribute spectral weight toward lower energies, the energy scale associated with the high-energy momentum-selective reconstruction remains robust. The interactions additionally generate a pronounced low-energy two-peak structure that has no counterpart within linear spin-wave theory. At $\boldsymbol{K}=(π/2,π/2)$, we show that the interacting two-magnon resonance is twofold degenerate in the conventional antiferromagnetic phase, while a finite altermagnetic exchange anisotropy lifts this degeneracy, producing two peaks whose separation is linear in $|δJ_2|$. The characteristic energy scales underlying both features are intrinsic to the two-magnon sector rather than to a specific scattering operator. These findings highlight the potential of finite-momentum two-magnon spectroscopy for identifying altermagnetic order in insulating magnets and motivate momentum-resolved resonant inelastic x-ray scattering studies of candidate altermagnetic materials.

cond-mat.str-el↗

arXiv2026

AIMS: an AI experimentalist turns uncertainty into quantum matter discovery

Most AI agents act only after scientists have defined the task. Discovery is harder under practical uncertainties: the probe may not be where it is expected, the signal may occupy only a small region of a disordered sample, and the evidence may not distinguish among competing explanations. Here we show that an AI agent can decide what evidence an uncertain experiment needs next, and act on it. Beyond automation, AIMS, an uncertainty-aware experimentalist for cryogenic microwave impedance microscopy, quantifies uncertainty where it originates, in perception, sampling, and interpretation, and converts each into its own corrective action rather than a single confidence score. Given only an open objective, AIMS relocated a probe lost during cooldown while flagging its own unreliable estimates, mapped twist angle disorder to locate the strongest correlated states in twisted bilayer MoSe$_2$, and uncovered a paradox: the half-filled stripe that classical theory predicts should melt first survived longest. Distinguishing an incomplete model from a wrong mechanism, AIMS commissioned a beyond-mean-field calculation and an independent structural measurement as the decisive tests, revising its interpretation as each arrived: quantum motion reverses the classical hierarchy, stabilizing the half-filled stripe while destabilizing its neighbors. These uncertainty-to-action loops are generic to scanning probe experiments, and AIMS turns uncertainty from an obstacle into a driver of discovery.

cond-mat.str-el↗

arXiv2026

Interlayer Five-Spin Polaron in Superconducting Bilayer Nickelates

The discovery of high-$T_c$ superconductivity in Ruddlesden-Popper nickelates has sparked substantial effort towards understanding unconventional electronic states beyond a traditional cuprate-like $d^9$ configurational ground state. An understanding of the interplay between magnetic ground states and multi-orbital physics is key for establishing a microscopic mechanism for superconductivity. In the bilayer nickelates, spin density wave (SDW) order is a prominent feature in the non-superconducting regime, yet its relation to superconducting pairing remains an open question. Here, we use resonant x-ray scattering to examine the existence of SDW order in superconducting bilayer nickelate thin films La$_2$PrNi$_2$O$_7$ (LPNO). Comparing superconducting and oxygen-deficient LPNO thin films, we find that superconductivity occurs in SDW-free, oxygen-stoichiometric regions, whereas oxygen-deficiency promotes SDW order, indicating phase segregation of SDW and superconductivity. Furthermore, Ni-$L_3$ and O-$K$ edge spectroscopy reveals distinct electronic structures - particularly along the $c$-axis - between the two regions. Our results identify oxygen stoichiometry as a key parameter controlling interlayer coupling and thus the electronic structure of bilayer nickelates. In concert with theory, we propose that a ligand hole primarily resides at the inter-bilayer apical oxygen, forming a robust interlayer five-spin polaron state, which serves as the ground state for superconducting bilayer nickelates.

cond-mat.str-el↗

arXiv2026

Machine Learning Accelerated SSNEB for Efficient Minimum Energy Pathway Calculations

Metastable states and their minimum energy pathways (MEPs) are central to understanding transformations and phase stability in complex materials, yet mapping transition pathways between competing states remains computationally demanding and experimentally challenging. Here, we introduce a hybrid solid-state nudged elastic band (SSNEB) framework that integrates two pretrained machine learning models, EquiformerV2 (eqV2) and the equivariant Smooth Energy Network (eSEN), with DFT for energy, force, and stress evaluations. Applied to three solid-state systems, CsPbI$_3$, GaN, and TiO$_2$, our framework achieves up to a 7-fold speedup while converging to the same pathways predicted by first-principles calculations. Moreover, the hybrid SSNEB framework enables systematic benchmarking of existing ML models, providing both efficiency and reliability for predicting MEPs across various materials.

cond-mat.mtrl-sci↗

arXiv2026

Electronic and Magnonic Properties of $g$-Wave Altermagnetism in Intercalated Transition Metal Dichalcogenides

Altermagnetism is a recently identified class of magnetic order characterized by unconventional momentum-dependent spin splitting in the absence of net magnetization, and understanding its electronic and magnetic properties is essential for revealing its fundamental physics and potential applications. In this work we investigate two intercalated transition-metal dichalcogenides, Fe$_{1/4}$NbS$_2$ and V$_{1/3}$NbS$_2$, as candidate altermagnetic materials by using effective tight-binding and spin models complemented by first-principles calculations. We show that the $g$-wave electronic spin splitting originates from bond-dependent hopping anisotropy, leading to material-dependent nodal structures. For the magnetic excitations, the emergence of chiral splitting in the magnon dispersion is controlled by single-ion anisotropy, which manifests as altermagnetic-like nodal structures when spins are oriented along an easy-axis. Conversely, this altermagnetic signature disappears when the spins are aligned in an easy-plane. Beyond linear spin-wave theory, we find that $1/S$ corrections from magnon--magnon interactions preserve the symmetry and nodal structure of the band splitting while generally reducing its magnitude, with strong antiferromagnetic exchange leading to a non-negligible renormalization of the chiral splitting. Our findings establish intercalated transition-metal dichalcogenides as promising platforms for understanding the interplay between crystal symmetry, non-relativistic spin splitting, and magnetic properties in altermagnets.

cond-mat.str-el↗

arXiv2026

Field-Induced Selective Spin Gap Closure and Quantum Criticality in BaNd$_2$ZnS$_5$

We report thermodynamic evidence for field-induced mode-selective quantum criticality in the layered rare-earth magnet BaNd2ZnS5 (BNZS). Below the Neel temperature TN = 2.9 K, spin-orbit-entangled Nd3+ moments form two symmetry-inequivalent low-energy spin-excitation modes arising from Kramers doublet physics under a magnetic field, with distinct gaps Delta_L and Delta_H. For magnetic fields applied along the [110] direction, the lower-energy gap Delta_L softens continuously and collapses at a critical field Hc ~ 2 T, while the higher-energy gap Delta_H remains gapped, leaving the system in an intermediate partially critical phase. Despite the partial nature of the criticality, thermodynamic measurements reveal a continuous quantum phase transition. The ac susceptibility shows universal scaling behavior, with chi_ac(T, H) collapsing onto a single scaling function and following chi_ac ~ T^-0.2 at criticality. A finite residual Sommerfeld coefficient gamma_0 further indicates the emergence of gapless excitations confined to a single symmetry sector near the quantum critical point. In contrast to conventional quantum criticality based on global softening of low-energy excitations, BNZS exhibits a selective breakdown of Kramers-doublet excitations due to its strong anisotropic interactions. Our results establish BNZS as a spin-orbit-coupled rare-earth magnet where quantum criticality is not global but mode-selective, with anisotropic interactions enabling independent criticality in distinct excitation sectors.

cond-mat.str-el↗

arXiv2026

Machine Learning Reconstruction of High-Dimensional Electronic Structure from Angle-Resolved Photoemission Spectroscopy

The emergent behavior of quantum materials is governed by their electronic structure, which can be experimentally probed by photoemission spectroscopy techniques that generate a four-dimensional dataset of energy and momentum. However, the quantitative extraction of Hamiltonian parameters from these high-dimensional spectra remains a significant challenge, currently relying on labor-intensive, expert-dependent analysis rather than standardized workflows. Here, we introduce a deep learning framework based on implicit neural representations to accelerate the retrieval of Hamiltonian parameters in two types of transition-metal oxides: perovskite nickelates and manganites. Our approach outperforms traditional analytical fitting procedures, yielding superior agreement with experimental Fermi surface topologies and energy-momentum dispersions. This work highlights the potential of deep learning tools to bridge the gap between theory and experiment, paving the way for high-throughput, autonomous discovery pipelines in quantum materials.

cond-mat.str-el↗

arXiv2025

Improving Spectral Resolution from Real-time Evolution for Correlated Systems

The quality of numerically simulated spectra using real-time evolution methods for strongly correlated systems is affected by both the length of simulation time and the system size, limiting resolution in both frequency and momentum. In this work, we propose a computationally cheap, linear autoregressive machine learning-based framework to extend short-time and distance results over a wider range. We demonstrate the proposed method to extend the lesser Green's function for both the Hubbard model and the much more computationally challenging Hubbard-extended Holstein model. This technique significantly improves both the frequency and momentum resolution of the single-particle removal spectrum $\mathcal{A}(k,ω)$, allowing observation of otherwise obscured spectral features due to electron-phonon coupling.

cond-mat.str-el↗

arXiv2025

Electronic structure of compressively strained thin film La$_2$PrNi$_2$O$_7$

The discovery of superconductivity in the bulk nickelates under high pressure is a major advance in physics. The recent observation of superconductivity at ambient pressure in compressively strained bilayer nickelate thin films has now enabled direct characterization of the superconducting phase through angle resolved photoemission spectroscopy (ARPES). Here we present an in-situ ARPES study of compressively strained La$_2$PrNi$_2$O$_7$ films grown by oxide molecular beam epitaxy, and the ozone treated counterparts with an onset T$_c$ of 40 K, supplemented with results from pulsed laser deposition films with similar T$_c$. We resolve a systematic strain-driven electronic band shift with respect to that of bulk crystals, in qualitative agreement with density functional theory (DFT) calculations. However, the strongly renormalized flat 3$d_{z2}$ band shifts a factor of 5-10 smaller than anticipated by DFT. Furthermore, it stays ~70 meV below the Fermi level, contradicting the expectation that superconductivity results from the high density of states of this band at the Fermi level. We also observed a non-trivial k$_z$ dispersion of the cuprate-like 3$d_{x2-y2}$ band. Combined with results from both X-ray diffraction and DFT, we suggest that the strained films are under ~5 GPa effective pressure, considerably larger than the naïve expectation from the DFT relaxed structure. Finally, the ~70 meV energy position is intriguingly close to the collective mode coupling more prominently seen in thin films, in the energy range of both oxygen related phonons and the maximum of the spin excitation spectrum.

cond-mat.supr-con↗

arXiv2025

Detection of chiral spin fluctuations driven by frustration in Mott insulators

Topologically ordered states, such as chiral spin liquids, have been proposed as candidates that host fractionalized excitations. However, detecting chiral character or proximity to these non-trivial states remains a challenge. Resonant Raman scattering can be a powerful tool for detecting chiral fluctuations, as the $A_{2g}$ channel probes excitations with broken time-reversal symmetry and local chiral order. Here, we use exact diagonalization to characterize the resonant $A_{2g}$ channel, alongside two-magnon scattering in $B_{1g}$ and $E_g$ channels, for the Hubbard model on lattices with increasing levels of geometric spin frustration, where tuning the incident energy near the Mott gap reveals strong chiral spin excitation intensity. Increased spin frustration in the Mott insulator results in an overall softening of the Raman $A_{2g}$ response, indicating a tendency toward low energy chiral-chiral fluctuations in Mott insulators with magnetic frustration and proximity to chiral spin liquid states that can potentially be tuned by external perturbations.

cond-mat.str-el↗

arXiv2025

Structural and Electronic Evolution of Bilayer Nickelates Under Biaxial Strain

The discovery of high-Tc superconductivity around 80K in bilayer nickelate La3Ni2O7 under high pressure has expanded the family of high-Tc superconductors above the nitrogen boiling temperature. Recent studies have further shown that ambient pressure superconductivity with a Tc exceeding 40K can be achieved in compressively strained La3Ni2O7 thin films, offering a tunable platform for investigating the pairing mechanism in high-Tc nickelates. A comprehensive understanding of the structural and electronic properties of bilayer nickelate under epitaxial strain is essential to advance this active field. In this work, we employ first-principles calculations to systematically explore the entire rare-earth (Re) series of bilayer nickelates Re3Ni2O7 in the realistic orthorhombic Amam phase under various compressive and tensile strain conditions. We highlight the materials properties change when strain is applied, and compare these results with those observed under high pressure. Our findings show that 2.5\% compressive strain increases the apical Ni-O-Ni bond angle toward 180 degree, and causes the Ni $d_{z^2}$ bands to move away from the Fermi level. The tight-binding parameters for the 2.5\% compressively strained La3Ni2O7 are quite similar to those of the unstrained material, except that the on-site energy difference between the Ni $d_{z^2}$ and $d_{x^2-y^2}$ orbitals increases by about 50 percent. Notably, the absence of the $d_{z^2}$ bands at the Fermi energy under compressive strain contrasts sharply with the electronic structure in the high-pressure {\it Fmmm} phase, suggesting that the presence of $d_{z^2}$ bands at the Fermi energy may not be a requisite for superconductivity.

cond-mat.supr-con↗

arXiv2024

Altermagnetism and Strain Induced Altermagnetic Transition in Cairo Pentagonal Monolayer

Altermagnetism, a recently discovered class of magnetic order characterized by vanishing net magnetization and spin-splitting band structures, has garnered significant research attention. In this work, we introduce a novel two-dimensional system that exhibits $g$-wave altermagnetism and undergoes a strain-induced transition from $g$-wave to $d$-wave altermagnetism. This system can be realized in an unconventional monolayer Cairo pentagonal lattice, for which we present a realistic tight-binding model that incorporates both magnetic and non-magnetic sites. Furthermore, we demonstrate that non-trivial band topology can emerge in this system by breaking the symmetry that protects the spin-polarized nodal points. Finally, \emph{ab initio} calculations on several candidate materials, such as FeS$_2$ and Nb$_2$FeB$_2$, which exhibit symmetry consistent with the proposed tight-binding Hamiltonian, are also presented. These findings open new avenues for exploring spintronic devices based on altermagnetic systems.

cond-mat.str-el↗

arXiv2024

Orbital inversion and emergent lattice dynamics in infinite layer CaCoO$_2$

The layered cobaltate CaCoO$_2$ exhibits a unique herringbone-like structure. Serving as a potential prototype for a new class of complex lattice patterns, we study the properties of CaCoO$_2$ using X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS). Our results reveal a significant inter-plane hybridization between the Ca $4s-$ and Co $3d-$orbitals, leading to an inversion of the textbook orbital occupation of a square planar geometry. Further, our RIXS data reveal a strong low energy mode, with anomalous intensity modulations as a function of momentum transfer close to a quasi-static response suggestive of electronic and/or orbital ordering. These findings indicate that the newly discovered herringbone structure exhibited in CaCoO$_2$ may serve as a promising laboratory for the design of materials having strong electronic, orbital and lattice correlations.

cond-mat.str-el↗

arXiv2024

Active Learning for Discovering Complex Phase Diagrams with Gaussian Processes

We introduce a Bayesian active learning algorithm that efficiently elucidates phase diagrams. Using a novel acquisition function that assesses both the impact and likelihood of the next observation, the algorithm iteratively determines the most informative next experiment to conduct and rapidly discerns the phase diagrams with multiple phases. Comparative studies against existing methods highlight the superior efficiency of our approach. We demonstrate the algorithm's practical application through the successful identification of the entire phase diagram of a spin Hamiltonian with antisymmetric interaction on Honeycomb lattice, using significantly fewer sample points than traditional grid search methods and a previous method based on support vector machines. Our algorithm identifies the phase diagram consisting of skyrmion, spiral and polarized phases with error less than 5% using only 8% of the total possible sample points, in both two-dimensional and three-dimensional phase spaces. Additionally, our method proves highly efficient in constructing three-dimensional phase diagrams, significantly reducing computational and experimental costs. Our methodological contributions extend to higher-dimensional phase diagrams with multiple phases, emphasizing the algorithm's effectiveness and versatility in handling complex, multi-phase systems in various dimensions.

physics.comp-ph↗

arXiv2024

Order by projection in single-band Hubbard model: a DMRG study

In a Fermi system near or at half-filling, a specific superconducting pairing channel, if not explicitly included in the Hamiltonian, can be boosted by suppressing a competing pairing channel; this is exemplified by the enhancement of extended $s$-wave correlations upon suppressing $s$-wave Cooper pairing. This phenomenon, originally found by the use of generalized uncertainty relations is referred to as \emph{order by projection}. The case of zero on-site Coulomb interaction in the thermodynamic limit, confirms this mechanism through the analytical solution. In this study, we go further and systematically investigate this mechanism for a strongly correlated fermionic Hubbard model, now with finite on-site interaction, on a square lattice with an extended set of hopping parameters. We explore the behaviors of different pairing channels when one of them is suppressed, utilizing density matrix renormalization group calculations. Our findings provide numerical evidence supporting the existence of \emph{order by projection} in the strongly correlated system we studied. We also investigate the effect of the strength of Hubbard $U$, next-nearest neighbor $t'$, hole-doping, as well as finite-size scaling approaching the thermodynamic limit.

cond-mat.str-el↗

arXiv2024

Electronically Amplified Electron-Phonon Interaction and Metal-Insulator Transition in Perovskite Nickelates

The relative role of electron-electron and electron-lattice interactions in driving the metal-insulator transition in perovskite nickelates opens a rare window into the non-trivial interplay of the two important degrees of freedom in solids. The most promising solution is to extract the electronic and lattice contributions during the phase transition by performing high-resolution spectroscopy measurements. Here, we present a three-dimensional electronic structure study of Nd1-xSrxNiO3 (x = 0 and 0.175) thin films with unprecedented accuracy, in which the low energy fermiology has a quantitative agreement with model simulations and first-principles calculations. Two characteristic phonons, the octahedral rotational and breathing modes, are illustrated to be coupled with the electron dynamics in the metallic phase, showing a kink structure along the band dispersion, as well as a hump feature in the energy spectrum. Entering the insulating state, the electron-phonon interaction is amplified by strong electron correlations, transforming the mobile large polarons at high temperatures to localized small polarons in the ground state. Moreover, the analysis of quasiparticle residue enables us to establish a transport-spectroscopy correspondence in Nd1-xSrxNiO3 thin films. Our findings demonstrate the essential role of electron-lattice interaction enhanced by the electronic correlation to stabilize the insulating phase in the perovskite nickelates.

cond-mat.str-el↗