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Yi Xia

Publications and source records attributed to Yi Xia.

At least 19 recordsLinked to original sources

Machine Learning Local Potentials for Accelerated Electron-Phonon Interactions Calculations within the Projector Augmented-Wave Framework

Electron-phonon interactions govern carrier dynamics, transport, and many optical and quantum phenomena in solids, but finite-displacement calculations within the projector augmented-wave (PAW) framework require up to 6N self-consistent supercell calculations for an N-atom system, making them costly for large, low-symmetry, and disordered materials. We introduce MLLocP, a machine learning strategy that learns the self-consistent local potential on real-space grids and supplies its displacement derivatives to the evaluation of all-electron PAW electron-phonon matrix elements. Analysis of the PAW decomposition identifies the local-potential contribution as a natural target for machine learning, while the remaining PAW quantities are retained within the established VASP/PHELEL framework. Using targeted grid-point sampling and feature-diversity selection for efficient model training, we validate MLLocP for elemental Cu, polar BAs, and chemically disordered Cu3Au. The learned potentials and their resulting displacement derivatives closely reproduce direct density functional theory calculations, yielding transport coefficients within approximately 3.5% for BAs mobility, 8% for Cu conductivity, and 11% for Cu3Au conductivity. For the 32-atom Cu3Au special quasirandom structure, using 40 sampled configurations reduces the number of self-consistent calculations by about fivefold relative to the 192 displaced structures required directly; using 20 or 10 configurations increases the acceleration to approximately 10- and 20-fold, with conductivity errors of 14.3% and 18.6%, respectively. MLLocP thus provides a scalable route to PAW electron-phonon calculations in complex materials while preserving the underlying all-electron formalism.

cond-mat.mtrl-sci

Self-Consistent Phonon Spectral Functions and Thermal Transport Beyond the Quasiparticle Approximation

Anharmonic lattice dynamics shapes phonon spectra and thermal transport, yet first-principles linewidth calculations typically assume phonon quasiparticles with sharply defined frequencies. Here, we introduce a self-consistent spectral function framework that determines interacting phonon spectral functions by dressing the internal lines of the three-phonon bubble self-energy with the spectra generated by the same interaction. The method self-consistently determines the real and imaginary parts of the self-energy on equal footing, eliminates the need for externally chosen smearing parameters to enforce energy conservation, and extends lattice dynamics and thermal transport calculations beyond the quasiparticle approximation. Applied to zincblende HgTe, self-consistency substantially broadens acoustic and optical phonon spectra, activates scattering channels inaccessible in the one-shot quasiparticle calculation, and reduces the lattice thermal conductivity by approximately a factor of five to the experimental scale while reproducing its temperature dependence, without explicitly invoking higher-order interactions. Mode-resolved spectral functions are further validated against the power spectra from direct molecular dynamics simulations. These results establish self-consistent spectral functions as a practical bridge between quasiparticle perturbation theory and fully dynamical simulations, and provide a framework readily generalizable to higher-order anharmonic processes.

cond-mat.mtrl-sci

Quintic-Anharmonicity-Assisted Three-Phonon Scattering: A Previously Overlooked Same-Order Channel to Four-Phonon Scattering

Four-phonon scattering is widely regarded as the leading higher-order anharmonic correction to conventional three-phonon description of anharmonic scattering and lattice thermal transport. Here we show that diagrammatic perturbation theory contains another phonon linewidth contribution of the same perturbation order, arising from the coupling between cubic and quintic anharmonic vertices. We derive and implement this contribution from first principles and identify it as a quintic-anharmonicity-assisted three-phonon scattering channel. Although this process shares energy-conservation structure of the conventional three-phonon process, its perturbative order and temperature dependence resemble those of the conventional four-phonon process. For Si, we find that phonon scattering from this additional channel is comparable to four-phonon scattering over a broad frequency and temperature range, leading to a similar accelerated reduction of lattice thermal conductivity at high temperatures. We further show that in strongly anharmonic AgCl, this channel can become comparable to the ordinary three-phonon scattering even at room temperature. These results demonstrate that the commonly observed high-temperature enhanced scattering and suppression of lattice thermal conductivity might not be attributed uniquely to four-phonon process, and establish quintic-anharmonicity-assisted three-phonon scattering as a previously overlooked same-order channel in anharmonic lattice dynamics, which may be leveraged to uncover hidden microscopic thermal transport mechanisms.

cond-mat.mtrl-sci

Visuals Lie, Consistency Speaks: Disentangling Spatial Attention from Reliability in Vision-Language Models

Multimodal Foundation Models are increasingly used as reasoning agents, making reliability, knowing when a model may hallucinate, critical. A common intuition, which we call the Attention-Confidence Assumption, holds that reliability follows from "structural" visual perception: tight attention on relevant regions should signal a trustworthy answer, while scattered attention signals confusion. We challenge this through the VLM Reliability Probe (VRP), a systematic cross-family study of reliability signals in contemporary Vision-Language Models (VLMs). We introduce structural-attention metrics, cluster counts (C_k) and spatial entropy (H_s), to quantify the visual encoder's gaze, and track its evolution (Delta H_s) across layers. This reveals a "Symbolic Detachment": models often "Early Lock" visual features only to diffuse attention later, severing early perception from final generation. Contrary to the grounding hypothesis, we find a "Cluster Failure": spatial attention has near-zero correlation (R approx 0.001) with accuracy. Instead, reliability is a phenomenon of generation dynamics and internal-state distributions. Self-Consistency, the agreement rate across sampled reasoning paths, is the dominant predictor of truth (R = 0.429). Scaling causal interventions exposes a sharp architectural divergence: LLaVA locks its prediction in a fragile late-stage bottleneck, whereas PaliGemma and Qwen2-VL distribute reliability globally, staying resilient even when ~50% or more of their most predictive layer is destroyed. For current VLMs, reliability signals are detached from visual grounding maps and are best inferred from generation-time dynamics and hidden-state probes.

cs.CV

Where Reliability Lives in Vision-Language Models: A Mechanistic Study of Attention, Hidden States, and Causal Circuits

A pervasive intuition holds that vision-language models (VLMs) are most trustworthy when their attention maps look sharp: concentrated attention on the queried region should imply a confident, calibrated answer. We test this Attention-Confidence Assumption directly. We instrument three open-weight VLM families (LLaVA-1.5, PaliGemma, Qwen2-VL; 3-7B parameters) with a unified mechanistic pipeline -- the VLM Reliability Probe (VRP) -- that compares attention structure, generation dynamics, and hidden-state geometry against a single correctness label. Three results emerge. (i) Attention structure is a near-zero predictor of correctness (R_pb(C_k,y)=0.001, 95% CI [-0.034,0.036]; R_pb(H_s,y)=-0.012, [-0.047,0.024] on a pooled n=3,090 split), even though attention remains causally necessary for feature extraction (top-30% patch masking drops accuracy by 8.2-11.3 pp, p<0.001). (ii) Reliability becomes legible later in the computation: a single hidden-state linear probe reaches AUROC>0.95 on POPE for two of three families, and self-consistency at K=10 is the strongest behavioral predictor we measure at 10x inference cost (R_pb=0.43). (iii) Causal neuron-level ablations expose a sharp architectural split with direct monitor-design implications: late-fusion LLaVA concentrates reliability in a fragile late bottleneck (-8.3 pp object-identification accuracy after top-5 probe-neuron ablation), whereas early-fusion PaliGemma and Qwen2-VL distribute it widely and absorb destruction of ~50% of their peak-layer hidden dimension with <=1 pp degradation. The takeaway is narrow but consequential: in 3-7B VLMs, reliability is read more reliably off hidden-state geometry, layer-wise margin formation, and sparse late-layer circuits than off attention-map sharpness.

cs.AI

Coupled Ferroelectricity and Phonon Chirality

The ability to control chirality and chiral phonons offers a route to manipulate the direction of spin and angular-momentum transport. In materials with rigid structural chirality, such as quartz, phonon chirality is fixed by the handedness and cannot be switched. By contrast, ferroelectric materials host a spontaneous polarization that can be reversibly switched by an external electric field. When chirality is coupled to this ferroelectric polarization, it enables electrical switching of crystal chirality and the associated phonon angular momentum, which is compatible with solid-state spintronic architectures, enabling control over chirality-dependent quantum states.1 Here, we report the experimental demonstration of the coupling between ferroelectricity and phonon chirality in the molecular ferroelectric triglycine sulfate. By electrically switching the crystal chirality, we achieve reversible and device-compatible control of phonon chirality, as revealed by in situ time-resolved magneto-optical Kerr effect measurements. The Kerr rotation reverses with electric-field switching, while phonon chirality vanishes in the paraelectric phase and is tunable in the racemic ferroelectric state. Furthermore, density functional theory calculations and circularly polarized Raman spectroscopy further corroborate the opposite circular phonon motions. These results establish an electrically addressable coupling pathway linking ferroelectricity, structural chirality, chiral phonons, and spin, opening a route toward chiral-phonon-enabled spin and phonon control technologies based on ferroelectric materials.

cond-mat.mtrl-sci

Data-Driven Exploration and Insights into Temperature-Dependent Phonons in Inorganic Materials

Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions of vibrational properties in large materials databases rely on the harmonic approximation and overlook crucial temperature-dependent anharmonic effects. Here, we present a scalable computational framework that combines machine learning interatomic potentials, anharmonic lattice dynamics, and high-throughput calculations to investigate temperature-dependent phonons across thousands of materials. By fine-tuning the universal M3GNet interatomic potential using high-quality phonon data, we improve phonon prediction accuracy by a factor of four while preserving computational efficiency. Integrating this refined model into a high-throughput implementation of the stochastic self-consistent harmonic approximation, we compute temperature-dependent phonons for 4,669 inorganic compounds. Our analysis identifies systematic elemental and structural trends governing anharmonic phonon renormalization, with particularly strong manifestations in alkali metals, perovskite-derived frameworks, and related systems. Machine learning models trained on this dataset identify key atomic-scale features driving strong anharmonicity, including weak bonding, large atomic radii, and specific coordination motifs. First-principles validation confirms that anharmonic effects can dramatically alter lattice thermal conductivity by factors of two to four in some materials. This work establishes a robust and efficient data-driven approach for predicting finite-temperature phonon behavior, offering new pathways for the design and discovery of materials with tailored thermal and vibrational properties.

cond-mat.mtrl-sci

Lattice Thermal Transport Beyond the Quasiparticle Approximation: Nontrivial Spectral Competition between Three- and Four-Phonon Interactions

The breakdown of the quasiparticle approximation (QPA) for phonons in strongly anharmonic materials necessitates advanced first-principles frameworks for accurate lattice dynamics and thermal transport predictions. We develop a comprehensive beyond-quasiparticle approximation (BQPA) approach incorporating both three- (3ph) and four-phonon (4ph) interactions and apply it to investigate lattice thermal conductivity ($\kappa_{\rm L}$) in MgO, PbTe, and AgCl -- materials that span a broad spectrum of anharmonicity, from weak to severe anharmonic regimes with overdamped phonons. We reveal that while BQPA consistently increases $\kappa_{\rm L}$ relative to QPA due to phonon softening when considering only 3ph interactions, the inclusion of additional 4ph interactions hardens the phonon spectrum and suppresses this enhancement, bringing BQPA and QPA predictions into close agreement via subtle spectral competition effects across all three compounds. These findings highlight that accurate modeling of $\kappa_{\rm L}$ in strongly anharmonic materials requires treating both full phonon spectral function and higher-order anharmonicity on equal footing. Our work establishes a systematic framework for modeling thermal transport in systems with overdamped phonons and provides critical insights for materials design beyond the limits of conventional phonon transport theory.

cond-mat.mtrl-sci

Robust distortion risk metrics and portfolio optimization

We establish sharp upper and lower bounds for distortion risk metrics under distributional uncertainty. The uncertainty sets are characterized by four key features of the underlying distribution: mean, variance, unimodality, and Wasserstein distance to a reference distribution. We first examine very general distortion risk metrics, assuming only finite variation for the underlying distortion function and without requiring continuity or monotonicity. This broad framework includes notable distortion risk metrics such as range value-at-risk, glue value-at-risk, Gini deviation, mean-median deviation and inter-quantile difference. In this setting, when the uncertainty set is characterized by a fixed mean, variance and a Wasserstein distance, we determine both the worst- and best-case values of a given distortion risk metric and identify the corresponding extremal distribution. When the uncertainty set is further constrained by unimodality with a fixed inflection point, we establish for the case of absolutely continuous distortion functions the extremal values along with their respective extremal distributions. We apply our results to robust portfolio optimization and model risk assessment offering improved decision-making under model uncertainty.

q-fin.RM

Noncontact friction in ultracoherent nanomechanical resonators near dielectric materials

Micro- and nanomechanical resonators are emerging as promising platforms for quantum technologies, precision sensors and fundamental science experiments. To utilize these devices for force sensing or quantum optomechanics, they must be brought in close proximity with other systems for functionalization or efficient readout. Improved understanding of the loss mechanisms in nanomechanical resonators, specifically the advent of dissipation dilution, has led to the development of resonators with unprecedented coherence properties. The mechanical quality factors of this new class of ultracoherent micro- and nanomechanical oscillators can now exceed 1 billion at room temperature, setting their force sensitivities below 1 $\mathrm{aN}/\sqrt{\mathrm{Hz}}$, surpassing those of the state-of-the-art atomic force microscopes (AFMs). Given this new regime of sensitivity, an intriguing question is whether the proximity of other materials hinders mechanical coherence. Here we show: it does. We report a novel dissipation mechanism that occurs in ultracoherent nanomechanical oscillators caused by the presence of nearby dielectrics. By studying the parameter scaling of the effect, we show that the mechanism is more severe for low-frequency mechanical modes and that it is due to dielectric loss within the materials caused by the motion of a resonator which carries static charges. Our observations are consistent with the noncontact friction (NCF) observed in AFMs. Our findings provide insights into limitations on the integration of ultracoherent nanomechanical resonators and highlight the adverse effects of charged defects in these systems.

cond-mat.mes-hall

Origin of Glass-like Thermal Conductivity in Crystalline TlAgTe

Ordered crystalline compounds exhibiting ultralow and glass-like thermal conductivity are both fundamentally and technologically important, where phonon quasi-particles dominate their heat transport. Understanding the microscopic mechanisms that govern such unusual transport behavior is necessary to unravel the complex interplay of crystal structure, phonons, and collective excitations of these quasi-particles. Here, we use state-of-the-art first-principles calculations based on quantum density functional theory to investigate the origin of experimentally measured unusually low and glassy thermal conductivity in semiconducting TlAgTe. Utilizing a unifying framework of anharmonic lattice dynamics theory that combine phonon self-energy induced frequency renormalization, particle-like Peierls ($\kappa_{l}^{P}$) and wave-like coherent ($\kappa_{l}^{C}$) thermal transport contributions including three and four-phonon scattering channels, we successfully explain the experimental results both in terms of magnitude and temperature dependence. Our analysis reveals that TlAgTe exhibits several localized phonon modes arising from concerted rattling-like vibration of Tl atoms, which show strong temperature dependence and enhanced four-phonon scattering rates that are dominated by Umklapp processes, suppressing $\kappa_{l}^{P}$ to ultralow values. The ensuing strong anharmonicity induced by local structural distortions, lone-pair electrons, and rattling-like vibrations of the heavy cations lead to a transition from particle-like behavior to wave-like tunneling characteristics of the phonon modes above 40 cm$^{-1}$, contributing significantly to $\kappa_{l}^{C}$ which increases with temperature. Our analysis uncovers important structure-property relationship, which may be used in designing of novel materials with tunable thermal conductivity.

cond-mat.mtrl-sci

High-throughput computational framework for lattice dynamics and thermal transport including high-order anharmonicity: an application to cubic and tetragonal inorganic compounds

Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynamics methods enable routine predictions of kL within the harmonic approximation and three-phonon scattering framework (HA+3ph), reliable results, especially for low-kL compounds, require higher-order anharmonic effects, including self-consistent phonon renormalization, four-phonon scattering, and off-diagonal heat flux (SCPH+3,4ph+OD). We present a high-throughput workflow integrating these effects into a unified framework. Using this, we compute kL for 773 cubic and tetragonal inorganic compounds across diverse chemistries and structures. From 562 dynamically stable compounds, we assess the hierarchical effects of higher-order anharmonicity. For about 60% of materials, HA+3ph predictions closely match those from SCPH+3,4ph+OD. However, SCPH corrections often increase kL, sometimes by over 8 times, while four-phonon scattering universally reduces it, occasionally to 15% of the HA+3ph value. Off-diagonal contributions are minor in high-kL systems but can be comparable to the diagonal ones in highly anharmonic, low-kL compounds. We highlight four cases-Rb2TlAlH6, Cu3VS4, CuBr, and KTlCl4-exhibiting distinct anharmonic behaviors. This work delivers not only a robust workflow for high-fidelity kL dataset but also a quantitative framework to determine when higher-order effects are essential. The hierarchy of kL results, from the HA+3ph to SCPH+3,4ph+OD level, offers a scalable, interpretable route to discovering next-generation extreme thermal materials.

cond-mat.mtrl-sci

First-Principles Theory of Five- and Six-Phonon Scatterings

Higher-order phonon scatterings beyond fourth order remain largely unexplored despite their potential importance in strongly anharmonic materials at elevated temperatures. We develop a theoretical formalism for first-principles calculation of five- and six-phonon scatterings using Green's function techniques based on a diagrammatic formalism, and systematically investigate multi-phonon interactions in Si, MgO, and BaO from room temperature to near melting points. Our calculations reveal dramatically different material-dependent behaviors: while five- and six-phonon processes remain negligible in Si even at high temperatures, they become increasingly important in MgO near its melting point (3100~K) and in BaO at intermediate temperatures (1200~K). Most remarkably, five- and six-phonon scatterings surpass three- and four-phonon scattering intensity in BaO near its melting point (2100~K), reducing lattice thermal conductivity by over 50\%. We demonstrate that the strength of higher-order interactions is primarily governed by interatomic force constants, with BaO exhibiting five- and six-phonon scattering rates over one order of magnitude stronger than MgO despite identical crystal structures, due to large scattering phase space arising from softened harmonic interactions. Our work provides theoretical insights into the lattice dynamics and thermal transport in strongly anharmonic materials and at elevated temperatures.

cond-mat.mtrl-sci

Text Semantics to Flexible Design: A Residential Layout Generation Method Based on Stable Diffusion Model

Flexibility in the AI-based residential layout design remains a significant challenge, as traditional methods like rule-based heuristics and graph-based generation often lack flexibility and require substantial design knowledge from users. To address these limitations, we propose a cross-modal design approach based on the Stable Diffusion model for generating flexible residential layouts. The method offers multiple input types for learning objectives, allowing users to specify both boundaries and layouts. It incorporates natural language as design constraints and introduces ControlNet to enable stable layout generation through two distinct pathways. We also present a scheme that encapsulates design expertise within a knowledge graph and translates it into natural language, providing an interpretable representation of design knowledge. This comprehensibility and diversity of input options enable professionals and non-professionals to directly express design requirements, enhancing flexibility and controllability. Finally, experiments verify the flexibility of the proposed methods under multimodal constraints better than state-of-the-art models, even when specific semantic information about room areas or connections is incomplete.

cs.AI

Many-insurer robust games of reinsurance and investment under model uncertainty in incomplete markets

This paper studies the robust reinsurance and investment games for competitive insurers. Model uncertainty is characterized by a class of equivalent probability measures. Each insurer is concerned with relative performance under the worst-case scenario. Insurers' surplus processes are approximated by drifted Brownian motion with common and idiosyncratic insurance risks. The insurers can purchase proportional reinsurance to divide the insurance risk with the reinsurance premium calculated by the variance principle. We consider an incomplete market driven by the 4/2 stochastic volatility mode. This paper formulates the robust mean-field game for a non-linear system originating from the variance principle and the 4/2 model. For the case of an exponential utility function, we derive closed-form solutions for the $n$-insurer game and the corresponding mean-field game. We show that relative concerns lead to new hedging terms in the investment and reinsurance strategies. Model uncertainty can significantly change the insurers' hedging demands. The hedging demands in the investment-reinsurance strategies exhibit highly non-linear dependence with the insurers' competitive coefficients, risk aversion and ambiguity aversion coefficients. Finally, numerical results demonstrate the herd effect of competition.

q-fin.MF

Robust mean-variance stochastic differential reinsurance and investment games under volatility risk and model uncertainty

This paper investigates robust stochastic differential games among insurers under model uncertainty and stochastic volatility. The surplus processes of ambiguity-averse insurers (AAIs) are characterized by drifted Brownian motion with both common and idiosyncratic insurance risks. To mitigate these risks, AAIs can purchase proportional reinsurance. Besides, AAIs allocate their wealth in a financial market consisting of cash, and a stock characterized by the 4/2 stochastic volatility model. AAIs compete with each other based on relative performance with the mean-variance criterion under the worst-case scenario. This paper formulates a robust time-consistent mean-field game in a non-linear system. The AAIs seek robust, time-consistent response strategies to achieve Nash equilibrium strategies in the game. We introduce $n$-dimensional extended Hamilton-Jacobi-Bellman-Isaacs (HJBI) equations and corresponding verification theorems under compatible conditions. Semi-closed forms of the robust $n$-insurer equilibrium and mean-field equilibrium are derived, relying on coupled Riccati equations. Suitable conditions are presented to ensure the existence and uniqueness of the coupled Riccati equation as well as the integrability in the verification theorem. As the number of AAIs increases, the results in the $n$-insurer game converge to those in the mean-field game. Numerical examples are provided to illustrate economic behaviors in the games, highlighting the herd effect of competition on the AAIs.

q-fin.MF

Realizing Intrinsically Glass-like Thermal Transport via Weakening the Ag-Ag Bonds in Ag$_{6}$ Octahedra

Crystals exhibiting glass-like and low lattice thermal conductivity ($\kappa_{\rm L}$) are not only scientifically intriguing but also practically valuable in various applications, including thermal barrier coatings, thermoelectric energy conversion, and thermal management. However, such unusual $\kappa_{\rm L}$ are typically observed only in compounds containing heavy elements, with large unit cells, or at high temperatures, primarily due to significant anharmonicity. In this study, we utilize chemical bonding principles to weaken the Ag-Ag bonds within the Ag$_6$ octahedron by introducing a ligand in the bridge position. Additionally, the weak Ag-chalcogen bonds, arising from fully filled $p$-$d$ antibonding orbitals, provide an avenue to further enhance lattice anharmonicity. We propose the incorporation of a chalcogen anion as a bridge ligand to promote phonon rattling in Ag$_6$-octahedron-based compounds. Guided by this design strategy, we theoretically identified five Ag$_6$ octahedron-based compounds, $A$Ag$_3X_2$ ($A$ = Li, Na, and K; $X$ = S and Se), which are characterized by low average atomic masses and exhibit exceptionally strong four-phonon scattering. Consequently, these compounds demonstrate ultralow thermal conductivities (0.3 $\sim$ 0.6 Wm$^{-1}$K$^{-1}$) with minimal temperature dependence (T$^{-0.1}$) across a wide temperature range. Experimental validation confirmed that the $\kappa_{\rm L}$ of NaAg$_3$S$_2$ is 0.45 Wm$^{-1}$K$^{-1}$ within the temperature range of 200 to 550 K. Our results clearly demonstrate that weak chemical bonding plays a crucial role in designing compounds with glass-like $\kappa_{\rm L}$, highlighting the effectiveness of chemical bonding engineering in achieving desired thermal transport properties.

cond-mat.mtrl-sci

Motional sideband asymmetry of a solid-state mechanical resonator at room temperature

The motional sideband asymmetry of a mechanical oscillator interacting with a laser field can be observed when approaching the quantum ground state, where the zero-point energy of the mechanical oscillator becomes a sizable contribution to its motion. In the context of quantum optomechanics, it allows, in principle, calibration-free inference of the thermal equilibrium of a macroscopic mechanical resonator with its optical bath. At room temperature, this phenomenon has been observed in pioneering experiments using levitated nanoparticles. Measuring this effect with solid-state mechanical resonators has been compounded by thermal intermodulation noise, mirror frequency noise and low quantum cooperativity. Here, we sideband-cool a membrane-in-the-middle system close to the quantum ground state from room temperature, and observe motional sideband asymmetry in a dual-homodyne measurement. Sideband thermometry yields a minimum phonon occupancy of $\bar{n}_{eff}=9.5$. Our work provides insights into nonlinear optomechanical dynamics at room temperature and facilitates accessible optomechanical quantum technologies without the need for complex feedback control and cryogenic cooling.

quant-ph