arXiv subjects

Xia Liang

Publications and source records attributed to Xia Liang.

17 recordsLinked to original sources

arXiv2026

Thermal history controls the optoelectronic response of lead halide perovskites through structure and dynamics

Lead halide perovskites are promising optoelectronic materials for photovoltaics, light emission and detection. Their efficiencies in PV now approach the detailed-balance limit, leaving stability as the principal barrier. The intrinsic instabilities studied to date centre on ionic motion within a fixed, homogeneous lattice. Here we identify a further source of intrinsic structural instability, hidden in the lattice dynamics. Mapping caesium, methylammonium and formamidinium-based compositions with Cl, Br, I and mixed X-sites through all accessible phases, using single crystal X-ray and neutron diffuse scattering, machine-learning-assisted molecular dynamics, a phenomenological octahedral tilt model and hyperspectral photoluminescence, we find that nearly every composition hosts equilibrium local structural fluctuations: dynamic nanodomains of correlated octahedral tilts, a few nanometres in size, that locally break the crystallographic symmetry. Three complementary levers control them. The A-site cation sets their symmetry, shape and anisotropy, from sparse, isotropic and tetragonal in formamidinium-based compositions to dense, anisotropic and orthorhombic in nominally cubic caesium-based ones, the most locally disordered we studied. The halide controls the dynamic disorder and the phase-transition sequence. Thermal history is the third: different ramp rates drive nominally identical compositions into distinct crystallographic phases, each with its own hidden local order. In MAPbI3, the heating rate alone changes the photoluminescence quantum efficiency across the phase transition. Because these transitions lie within device operating ranges, from terrestrial thermal cycling to the extremes of space, thermal history may shape the local structure, and hence the optoelectronic response, throughout fabrication and operation, establishing it as a design variable alongside composition.

cond-mat.mtrl-sci↗

arXiv2026

Kinetically Arrested Twin-Domain State in Formamidinium Lead Iodide

Hybrid lead halide perovskites exhibit a delicate interplay between average crystallographic symmetry, local structural disorder and A-site orientational dynamics, giving rise to unusual vibrational and electronic behaviour. Here, we combine large-scale molecular dynamics with a density-functional-theory-accurate machine learning force field to resolve the structural dynamics of perovskites across mesoscopic length scales. In formamidinium lead iodide FAPbI$_{3}$, we identify a high-temperature $\alpha$ phase with dynamic local order and correlated tilt nanodomains, an ordered $\gamma$ phase with long-range $a^{+}a^{+}a^{+}$ tilt coherence, and, below $\sim$100 K, a history-dependent $\gamma'$ state consisting of locally $\gamma$-like nanoscale regions separated by sharp twin-like boundaries. This low-temperature disordered state is not a distinct bulk polymorph, but a kinetically arrested metastable twin-domain network selected by the interplay between shallow tilt energetics and slowing FA reorientation. This picture provides a consistent explanation for the low-temperature diffuse scattering features observed experimentally, and accounts for the broadened low-energy vibrational response found in the simulations. Furthermore, this unique structural landscape imprints a spatially varying electronic disorder that directly impacts macroscopic optoelectronic properties, evidenced by an anomalous increase in the Urbach energy at low temperatures. Our results reconcile the debated low-temperature behaviour of FAPbI$_{3}$ in terms of competition between ordered and arrested structural states, and show more broadly that in hybrid perovskites the organic cation can actively select the macroscopic structural and electronic response through its reorientation kinetics, placing thermal history on equal footing with composition as a determinant of structural and optoelectronic properties.

cond-mat.mtrl-sci↗

arXiv2025

AI Meets Brain: Memory Systems from Cognitive Neuroscience to Autonomous Agents

Memory serves as the pivotal nexus bridging past and future, providing both humans and AI systems with invaluable concepts and experience to navigate complex tasks. Recent research on autonomous agents has increasingly focused on designing efficient memory workflows by drawing on cognitive neuroscience. However, constrained by interdisciplinary barriers, existing works struggle to assimilate the essence of human memory mechanisms. To bridge this gap, we systematically synthesizes interdisciplinary knowledge of memory, connecting insights from cognitive neuroscience with LLM-driven agents. Specifically, we first elucidate the definition and function of memory along a progressive trajectory from cognitive neuroscience through LLMs to agents. We then provide a comparative analysis of memory taxonomy, storage mechanisms, and the complete management lifecycle from both biological and artificial perspectives. Subsequently, we review the mainstream benchmarks for evaluating agent memory. Additionally, we explore memory security from dual perspectives of attack and defense. Finally, we envision future research directions, with a focus on multimodal memory systems and skill acquisition.

cs.CL↗

arXiv2025

Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields

Lead halide perovskites (APbX$_3$) offer tunable optoelectronic properties but feature an intricate phase-stability landscape. Here we employ on-the-fly data collection and an equivariant message-passing neural-network potential to perform large-scale molecular dynamics of three prototypical perovskite systems: CsPbX$_3$, MAPbX$_3$, and FAPbX$_3$. Integrating these simulations with the PDynA analysis toolkit, we resolve both equilibrium phase diagrams and dynamic structural evolution under varying temperature and halide-mixing conditions. Our findings reveal that the A-site cation strongly modulates octahedral tilt modes and phase pathways: MA$^+$ effectively "forbids" the beta-to-gamma transition in MAPbX$_3$ by requiring extensive molecular rearrangements and crystal rotation, whereas the debated low-temperature phase in FAPbX$_3$ is best represented as an Im$\bar{3}$ cubic phase with $a^+a^+a^+$ tilts. Additionally, small changes in halide composition and arrangement $\unicode{x2013}$ from uniform mixing to partial segregation $\unicode{x2013}$ alter tilt correlations. Segregated domains can even foster anomalous tilting modes that impede uniform phase transformations. These results highlight the multi-scale interplay between cation environment and halide distribution, offering a rational basis for tuning perovskite architectures toward improved phase stability.

cond-mat.mtrl-sci↗

arXiv2025

Thermal transport of amorphous hafnia across the glass transition

Heat transport in glasses across a wide range of temperature is vital for applications in gate dielectrics and heat insulator. However, it remains poorly understood due to the challenges of modeling vibrational anharmonicity below glass transition temperature and capturing configurational dynamics across the transition. Interestingly, recent calculations predicted that amorphous hafnia (a-HfO$_2$) exhibits an unusual drop in thermal conductivity ($\kappa$) with temperature, contrasting with the typical rise or saturation observed in glasses upon heating. Using molecular dynamics simulations with a machine-learning-based neuroevolution potential, we compute the vibrational properties and $\kappa$ of a-HfO$_2$ from 50~K to 2000~K. At low temperatures, we employ the Wigner transport equation to incorporate both anharmonicity and Bose-Einstein statistics of atomic vibration in the calculation of $\kappa$. At above 1200~K, atomic diffusion breaks down the Lorentzian-shaped quasiparticle picture and makes the lattice-dynamics treatment invalid. We thus use molecular dynamics with the Green-Kubo method to capture convective heat transport in a-HfO$_2$ near the glass transition at around 1500~K. Additionally, by extending the Wigner transport equation to supercooled liquid states, we find the crucial role of low-frequency modes in facilitating heat convection. The computed $\kappa$ of a-HfO$_2$, based on both Green-Kubo and Wigner transport theories, reveals a continuous increase with temperature up to 2000~K.

cond-mat.mtrl-sci↗

arXiv2024

Picosecond lifetimes of hydrogen bonds in the halide perovskite CH$_3$NH$_3$PbBr$_3$

The structures and properties of organic-inorganic perovskites are influenced by the hydrogen bonding between the organic cations and the inorganic octahedral networks. This study explores the dynamics of hydrogen bonds in CH$_3$NH$_3$PbBr$_3$ across a temperature range from 70 K to 350 K, using molecular dynamics simulations with machine-learning force fields. The results indicate that the lifetime of hydrogen bonds decreases with increasing temperature from 7.6 ps (70 K) to 0.16 ps (350 K), exhibiting Arrhenius-type behaviour. The geometric conditions for hydrogen bonding, which include bond lengths and angles, maintain consistency across the full temperature range. The relevance of hydrogen bonds for the vibrational states of the material is also evidenced through a detailed analysis of the vibrational power spectra, demonstrating their significant effect on the physical properties for this class of perovskites.

cond-mat.mtrl-sci↗

arXiv2024

Dynamic Nanodomains Dictate Macroscopic Properties in Lead Halide Perovskites

Empirical A-site cation substitution has advanced the stability and efficiency of hybrid organic-inorganic lead halide perovskites solar cells and the functionality of X-ray detectors. Yet, the fundamental mechanisms underpinning their unique performance remain elusive. This multi-modal study unveils the link between nanoscale structural dynamics and macroscopic optoelectronic properties in these materials by utilising X-ray diffuse scattering, inelastic neutron spectroscopy and optical microscopy complemented by state-of-the-art machine learning-assisted molecular dynamics simulations. Our approach uncovers the presence of dynamic, lower-symmetry local nanodomains embedded within the higher-symmetry average phase in various perovskite compositions. The properties of these nanodomains are tunable via the A-site cation selection: methylammonium induces a high density of anisotropic, planar nanodomains of out-of-phase octahedral tilts, while formamidinium favours sparsely distributed isotropic, spherical nanodomains with in-phase tilting, even when crystallography reveals cubic symmetry on average. The observed variations in the properties of dynamic nanodomains are in agreement with our simulations and are directly linked to the differing macroscopic optoelectronic and ferroelastic behaviours of these compositions. By demonstrating the influence of A-site cation on local nanodomains and consequently, on macroscopic properties, we propose leveraging this relationship to engineer the optoelectronic response of these materials, propelling further advancements in perovskite-based photovoltaics, optoelectronics, and X-ray imaging.

cond-mat.mtrl-sci↗

arXiv2024

ByteComposer: a Human-like Melody Composition Method based on Language Model Agent

Large Language Models (LLM) have shown encouraging progress in multimodal understanding and generation tasks. However, how to design a human-aligned and interpretable melody composition system is still under-explored. To solve this problem, we propose ByteComposer, an agent framework emulating a human's creative pipeline in four separate steps : "Conception Analysis - Draft Composition - Self-Evaluation and Modification - Aesthetic Selection". This framework seamlessly blends the interactive and knowledge-understanding features of LLMs with existing symbolic music generation models, thereby achieving a melody composition agent comparable to human creators. We conduct extensive experiments on GPT4 and several open-source large language models, which substantiate our framework's effectiveness. Furthermore, professional music composers were engaged in multi-dimensional evaluations, the final results demonstrated that across various facets of music composition, ByteComposer agent attains the level of a novice melody composer.

cs.SD↗

arXiv2023

Structural Dynamics Descriptors for Metal Halide Perovskites

Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature. Understanding the local and average structures continues to be challenging for both modelling and experiments. Here, we report the quantitative analysis of structural dynamics in time and space from molecular dynamics simulations of perovskite crystals. The compact descriptors provided cover a wide variety of structural properties, including octahedral tilting and distortion, local lattice parameters, molecular orientations, as well as their spatial correlation. To validate our methods, we have trained a machine learning force field (MLFF) for methylammonium lead bromide (CH$_3$NH$_3$PbBr$_3$) using an on-the-fly training approach with Gaussian process regression. The known stable phases are reproduced and we find an additional symmetry-breaking effect in the cubic and tetragonal phases close to the phase transition temperature. To test the implementation for large trajectories, we also apply it to 69,120 atom simulations for CsPbI$_3$ based on an MLFF developed using the atomic cluster expansion formalism. The structural dynamics descriptors and Python toolkit are general to perovskites and readily transferable to more complex compositions.

cond-mat.mtrl-sci↗

arXiv2023

Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains

Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher temperature, higher symmetry phases of these materials, several complex structural features have been observed. The local structure can differ greatly from the average structure and there is evidence that dynamic two-dimensional structures of correlated octahedral motion form. An understanding of the underlying complex atomistic dynamics is, however, still lacking. In this work, the local structure of the inorganic perovskite CsPbI$_3$ is investigated using a new machine learning force field based on the atomic cluster expansion framework. Through analysis of the temporal and spatial correlation observed during large-scale simulations, we reveal that the low frequency motion of octahedral tilts implies a double-well effective potential landscape, even well into the cubic phase. Moreover, dynamic local regions of lower symmetry are present within both higher symmetry phases. These regions are planar and we report the length and timescales of the motion. Finally, we investigate and visualise the spatial arrangement of these features and their interactions, providing a comprehensive picture of local structure in the higher symmetry phases.

cond-mat.mtrl-sci↗

arXiv2023

ByteCover3: Accurate Cover Song Identification on Short Queries

Deep learning based methods have become a paradigm for cover song identification (CSI) in recent years, where the ByteCover systems have achieved state-of-the-art results on all the mainstream datasets of CSI. However, with the burgeon of short videos, many real-world applications require matching short music excerpts to full-length music tracks in the database, which is still under-explored and waiting for an industrial-level solution. In this paper, we upgrade the previous ByteCover systems to ByteCover3 that utilizes local features to further improve the identification performance of short music queries. ByteCover3 is designed with a local alignment loss (LAL) module and a two-stage feature retrieval pipeline, allowing the system to perform CSI in a more precise and efficient way. We evaluated ByteCover3 on multiple datasets with different benchmark settings, where ByteCover3 beat all the compared methods including its previous versions.

cs.SD↗

arXiv2021

Flat bands, electron interactions and magnetic order in magic-angle mono-trilayer graphene

Starting with twisted bilayer graphene, graphene-based moiré materials have recently been established as a new platform for studying strong electron correlations. In this paper, we study twisted graphene monolayers on trilayer graphene and demonstrate that this system can host flat bands when the twist angle is close to the magic-angle of 1.16$^\circ$. When monolayer graphene is twisted on ABA trilayer graphene, the flat bands are not isolated, but are intersected by a Dirac cone with a large Fermi velocity. In contrast, graphene twisted on ABC trilayer graphene (denoted AtABC) exhibits a gap between flat and remote bands. Since ABC trilayer graphene and twisted bilayer graphene are known to host broken-symmetry phases, we further investigate the ostensibly similar magic angle AtABC system. We study the effect of electron-electron interactions in AtABC using both Hartree theory and an atomic Hubbard theory to calculate the magnetic phase diagram as a function of doping, twist angle, and perpendicular electric field. Our analysis reveals a rich variety of magnetic orderings, including ferromagnetism and ferrimagnetism, and demonstrates that a perpendicular electric field makes AtABC more susceptible to magnetic ordering.

cond-mat.mes-hall↗

arXiv2021

Attention-based cross-modal fusion for audio-visual voice activity detection in musical video streams

Many previous audio-visual voice-related works focus on speech, ignoring the singing voice in the growing number of musical video streams on the Internet. For processing diverse musical video data, voice activity detection is a necessary step. This paper attempts to detect the speech and singing voices of target performers in musical video streams using audiovisual information. To integrate information of audio and visual modalities, a multi-branch network is proposed to learn audio and image representations, and the representations are fused by attention based on semantic similarity to shape the acoustic representations through the probability of anchor vocalization. Experiments show the proposed audio-visual multi-branch network far outperforms the audio-only model in challenging acoustic environments, indicating the cross-modal information fusion based on semantic correlation is sensible and successful.

cs.SD↗

arXiv2020

Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene

Twisted double bilayer graphene has recently emerged as an interesting moiré material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three different graphene double bilayers: double bilayers composed of two AB stacked bilayers (AB/AB), double bilayers composed of two AA stacked bilayers (AA/AA) as well as heterosystems composed of one AB and one AA bilayer (AB/AA). The atomic structure is determined using classical force fields. We find that the inner layers of the double bilayer exhibit significant in-plane and out-of-plane relaxations, similar to twisted bilayer graphene. The relaxations of the outer layers depend on the stacking: atoms in AB bilayers follow the relaxations of the inner layers, while atoms in AA bilayers attempt to avoid higher-energy AA stacking. For the relaxed structures, we calculate the electronic band structures using the tight-binding method. All double bilayers exhibit flat bands at small twist angles, but the shape of the bands depends sensitively on the stacking of the outer layers. To gain further insight, we study the evolution of the band structure as the outer layers are rigidly moved away from the inner layers, while preserving their atomic relaxations. This reveals that the hybridization with the outer layers results in an additional flattening of the inner-layer flat band manifold. Our results establish AA/AA and AB/AA twisted double bilayers as interesting moiré materials with different flat band physics compared to the widely studied AB/AB system.

cond-mat.mtrl-sci↗

arXiv2020

Hartree theory calculations of quasiparticle properties in twisted bilayer graphene

A detailed understanding of interacting electrons in twisted bilayer graphene (tBLG) near the magic angle is required to gain insights into the physical origin of the observed broken symmetry phases. Here, we present extensive atomistic Hartree theory calculations of the electronic properties of tBLG in the (semi-)metallic phase as function of doping and twist angle. Specifically, we calculate quasiparticle properties, such as the band structure, density of states (DOS) and local density of states (LDOS), which are directly accessible in photoemission and tunnelling spectroscopy experiments. We find that quasiparticle properties change significantly upon doping - an effect which is not captured by tight-binding theory. In particular, we observe that the partially occupied bands flatten significantly which enhances the density of states at the Fermi level. We predict a clear signature of this band flattening in the LDOS in the AB/BA regions of tBLG which can be tested in scanning tunneling experiments. We also study the dependence of quasiparticle properties on the dielectric environment of tBLG and discover that these properties are surprisingly robust as a consequence of the strong internal screening. Finally, we present a simple analytical expression for the Hartree potential which enables the determination of quasiparticle properties without the need for self-consistent calculations.

cond-mat.mes-hall↗

arXiv2019

MIDI-Sandwich2: RNN-based Hierarchical Multi-modal Fusion Generation VAE networks for multi-track symbolic music generation

Currently, almost all the multi-track music generation models use the Convolutional Neural Network (CNN) to build the generative model, while the Recurrent Neural Network (RNN) based models can not be applied in this task. In view of the above problem, this paper proposes a RNN-based Hierarchical Multi-modal Fusion Generation Variational Autoencoder (VAE) network, MIDI-Sandwich2, for multi-track symbolic music generation. Inspired by VQ-VAE2, MIDI-Sandwich2 expands the dimension of the original hierarchical model by using multiple independent Binary Variational Autoencoder (BVAE) models without sharing weights to process the information of each track. Then, with multi-modal fusion technology, the upper layer named Multi-modal Fusion Generation VAE (MFG-VAE) combines the latent space vectors generated by the respective tracks, and uses the decoder to perform the ascending dimension reconstruction to simulate the inverse operation of multi-modal fusion, multi-modal generation, so as to realize the RNN-based multi-track symbolic music generation. For the multi-track format pianoroll, we also improve the output binarization method of MuseGAN, which solves the problem that the refinement step of the original scheme is difficult to differentiate and the gradient is hard to descent, making the generated song more expressive. The model is validated on the Lakh Pianoroll Dataset (LPD) multi-track dataset. Compared to the MuseGAN, MIDI-Sandwich2 can not only generate harmonious multi-track music, the generation quality is also close to the state of the art level. At the same time, by using the VAE to restore songs, the semi-generated songs reproduced by the MIDI-Sandwich2 are more beautiful than the pure autogeneration music generated by MuseGAN. Both the code and the audition audio samples are open source on https://github.com/LiangHsia/MIDI-S2.

cs.LG↗

arXiv2019

MIDI-Sandwich: Multi-model Multi-task Hierarchical Conditional VAE-GAN networks for Symbolic Single-track Music Generation

Most existing neural network models for music generation explore how to generate music bars, then directly splice the music bars into a song. However, these methods do not explore the relationship between the bars, and the connected song as a whole has no musical form structure and sense of musical direction. To address this issue, we propose a Multi-model Multi-task Hierarchical Conditional VAE-GAN (Variational Autoencoder-Generative adversarial networks) networks, named MIDI-Sandwich, which combines musical knowledge, such as musical form, tonic, and melodic motion. The MIDI-Sandwich has two submodels: Hierarchical Conditional Variational Autoencoder (HCVAE) and Hierarchical Conditional Generative Adversarial Network (HCGAN). The HCVAE uses hierarchical structure. The underlying layer of HCVAE uses Local Conditional Variational Autoencoder (L-CVAE) to generate a music bar which is pre-specified by the First and Last Notes (FLN). The upper layer of HCVAE uses Global Variational Autoencoder(G-VAE) to analyze the latent vector sequence generated by the L-CVAE encoder, to explore the musical relationship between the bars, and to produce the song pieced together by multiple music bars generated by the L-CVAE decoder, which makes the song both have musical structure and sense of direction. At the same time, the HCVAE shares a part of itself with the HCGAN to further improve the performance of the generated music. The MIDI-Sandwich is validated on the Nottingham dataset and is able to generate a single-track melody sequence (17x8 beats), which is superior to the length of most of the generated models (8 to 32 beats). Meanwhile, by referring to the experimental methods of many classical kinds of literature, the quality evaluation of the generated music is performed. The above experiments prove the validity of the model.

eess.AS↗