arXiv subjects

Yuxiang Gao

Publications and source records attributed to Yuxiang Gao.

32 records · Page 2Linked to original sources

arXiv2025

Undamped Soliton-like Domain Wall Motion in Sliding Ferroelectrics

Sliding ferroelectricity in bilayer van der Waals materials exhibits ultrafast switching speed and fatigue resistance during the polarization switching, offering an avenue for the design of memories and neuromorphic devices. The unique polarization switching behavior originates from the distinct characteristics of domain wall (DW), which possesses broader width and faster motion compared to conventional ferroelectrics. Herein, using machine-learning-assisted molecular dynamics simulations and field theory analysis, we predict an undamped soliton-like DW motion in sliding ferroelectrics. It is found that the DW in sliding ferroelectric bilayer 3R-MoS2 exhibits uniformly accelerated motion under an external field, with its velocity ultimately reaches the relativistic-like limit due to continuous acceleration. Remarkably, the DW velocity remains constant even after the external field removal, completely deviating from the velocity breakdown observed in conventional ferroelectrics. This work provides opportunities for applications of sliding ferroelectrics in memory devices based on DW engineering.

cond-mat.mtrl-sci↗

arXiv2024

Spontaneous curvature in two-dimensional van der Waals heterostructures

Two-dimensional (2D) van der Waals (vdW) heterostructures consist of different 2D crystals with diverse properties, constituting the cornerstone of the new generation of 2D electronic devices. Yet interfaces in heterostructures inevitably break bulk symmetry and structural continuity, resulting in delicate atomic rearrangements and novel electronic structures. In this paper, we predict that 2D interfaces undergo spontaneous curvature, which means when two flat 2D layers approach each other, they inevitably experience out-of-plane curvature. Based on deep-learning-assisted large-scale molecular dynamics simulations, we observed significant out-of-plane displacements up to 3.8 angstrom in graphene/BN bilayers induced by curvature, producing a stable hexagonal moire pattern, which agrees well with experimentally observations. Additionally, the out-of-plane flexibility of 2D crystals enables the propagation of curvature throughout the system, thereby influencing the mechanical properties of the heterostructure. These findings offer fundamental insights into the atomic structure in 2D vdW heterostructures and pave the way for their applications in devices.

cond-mat.mtrl-sci↗

arXiv2024

Anomalous Hall effect in the antiferromagnetic Weyl semimetal SmAlSi

The intrinsic anomalous Hall effect (AHE) has been reported in numerous ferromagnetic (FM) Weyl semimetals. However, AHE in the antiferromagnetic (AFM) or paramagnetic (PM) state of Weyl semimetals has been rarely observed experimentally, and only in centrosymmetric materials. Different mechanisms have been proposed to establish the connection between the AHE and the type of magnetic order. In this paper, we report AHE in both the AFM and PM states of non-centrosymmetric compound SmAlSi. To account for the AHE in non-centrosymmetric Weyl semimetals without FM, we introduce a new mechanism based on magnetic field-induced Weyl nodes evolution. Angle-dependent quantum oscillations in SmAlSi provide evidence for the Weyl points and large AHE in both the PM and the AFM states. The proposed mechanism qualitatively explains the temperature dependence of the anomalous Hall conductivity (AHC), which displays unconventional power law behavior of the AHC in both AFM and PM states of SmAlSi.

cond-mat.mtrl-sci↗

arXiv2024

Sliding Flexoelectricity in Two-Dimensional van der Waals Systems

Two-dimensional sliding ferroelectrics, with their unique stacking degrees of freedom, offer a different approach to manipulate polarization by interlayer sliding. Bending sliding ferroelectrics inevitably leads to interlayer sliding motion, thus altering stacking orders and polarization properties. Here, by using machine-learning force field, we investigate the effects of bending deformation on geometries, stackings, energies, and polarizations in sliding ferroelectric bilayer h-BN and 3R-MoS2. We predict that bent ferroelectric bilayer forms irreversible kinks instead of arc when the bending angle exceeds a critical value. We demonstrate that the kinks originate from the competition between bending energy and interlayer van der Waals energy. The kink contains a ferroelectric domain wall that reverses the polarization, effectively inducing a flexoelectric effect. We term this phenomenon "sliding flexoelectricity" to distinguish it from conventional strain-gradient-induced flexoelectricity.

cond-mat.mtrl-sci↗

arXiv2024

A Pre-trained Deep Potential Model for Sulfide Solid Electrolytes with Broad Coverage and High Accuracy

Solid electrolytes with fast ion transport are one of the key challenges for solid state lithium metal batteries. To improve ion conductivity, chemical doping has been the most effective strategy, and atomistic simulation with machine-learning potential helps find optimized doping by predicting ion conductivity for arbitrary composition. Yet most existing machine-learning models are trained on narrow chemistry, and new model has to be trained for each system, wasting transferable knowledge and incurring significant cost. Here, we propose a pre-trained deep potential model purpose-built for sulfide electrolytes with attention mechanism, known as DPA-SSE. The training set encompasses 15 elements and consists of both equilibrium and extensive out-of-equilibrium configurations. DPA-SSE achieves a high energy resolution of less than 2 meV/atom for dynamical trajectories up to 1150 K, and reproduces experimental ion conductivity of sulfide electrolytes with remarkable accuracy. DPA-SSE exhibits good transferability, covering a range of complex electrolytes with mixes of cation and anion atoms. Highly efficient dynamical simulation with DPA-SSE can be realized by model distillation which generates a faster model for given systems. DPA-SSE also serves as a platform for continuous learning, and the model fine-tune requires only a portion of downstream data. These results demonstrate the possibility of a new pathway for AI-driven development of solid electrolytes with exceptional performance.

physics.chem-ph↗

arXiv2024

Physics informed cell representations for variational formulation of multiscale problems

With the rapid advancement of graphical processing units, Physics-Informed Neural Networks (PINNs) are emerging as a promising tool for solving partial differential equations (PDEs). However, PINNs are not well suited for solving PDEs with multiscale features, particularly suffering from slow convergence and poor accuracy. To address this limitation of PINNs, this article proposes physics-informed cell representations for resolving multiscale Poisson problems using a model architecture consisting of multilevel multiresolution grids coupled with a multilayer perceptron (MLP). The grid parameters (i.e., the level-dependent feature vectors) and the MLP parameters (i.e., the weights and biases) are determined using gradient-descent based optimization. The variational (weak) form based loss function accelerates computation by allowing the linear interpolation of feature vectors within grid cells. This cell-based MLP model also facilitates the use of a decoupled training scheme for Dirichlet boundary conditions and a parameter-sharing scheme for periodic boundary conditions, delivering superior accuracy compared to conventional PINNs. Furthermore, the numerical examples highlight improved speed and accuracy in solving PDEs with nonlinear or high-frequency boundary conditions and provide insights into hyperparameter selection. In essence, by cell-based MLP model along with the parallel tiny-cuda-nn library, our implementation improves convergence speed and numerical accuracy.

cs.LG↗

arXiv2023

Kramers nodal lines and Weyl fermions in SmAlSi

Kramers nodal lines (KNLs) have recently been proposed theoretically as a special type of Weyl line degeneracy connecting time-reversal invariant momenta. KNLs are robust to spin orbit coupling and are inherent to all non-centrosymmetric achiral crystal structures, leading to unusual spin, magneto-electric, and optical properties. However, their existence in in real quantum materials has not been experimentally established. Here we gather the experimental evidence pointing at the presence of KNLs in SmAlSi, a non-centrosymmetric metal that develops incommensurate spin density wave order at low temperature. Using angle-resolved photoemission spectroscopy, density functional theory calculations, and magneto-transport methods, we provide evidence suggesting the presence of KNLs, together with observing Weyl fermions under the broken inversion symmetry in the paramagnetic phase of SmAlSi. We discuss the nesting possibilities regarding the emergent magnetic orders in SmAlSi. Our results provide a solid basis of experimental observations for exploring correlated topology in SmAlSi.

cond-mat.mtrl-sci↗

arXiv2023

Real-space and reciprocal-space topology in the Eu(Ga$_{1-x}$Al$_x$)$_4$ square net system

Magnetotransport measurements on the centrosymetric square-net Eu(Ga$_{1-x}$Al$_x$)$_4$ compounds reveal evidence for both reciprocal- and real-space topology. For compositions $0.50 \leq x \leq 0.90$, several intermediate field phases are found by magnetization measurements when $H \parallel c$, where a maximum in the topological Hall effect (THE) is observed, pointing to the existence of topological (real-space topology) or non-coplanar spin textures. For $0.25 \leq x \leq 0.39$, magnetization measurements reveal an intermediate field state, but no transition is visible in the Hall measurements. For $x = 0.15$, only one magnetic transition occurs below the Néel temperature $T_N$, and no intermediate field spin reorientations are observed. The Hall effect varies smoothly before the spin-polarized (SP) state. However, in the SP state, Hall measurements reveal a large anomalous Hall effect (AHE) for all compositions, a consequence of reciprocal-space topology. Density functional theory calculations in the paramagnetic state indeed reveal a Dirac point that lies very near the Fermi energy, which is expected to split into Weyl nodes in the SP state, thereby explaining the observed AHE. These results suggest the Eu(Ga$_{1-x}$Al$_x$)$_4$ family is a rare material platform where real- and reciprocal-space topology exist in a single material platform.

cond-mat.mtrl-sci↗

arXiv2022

Learning a Group-Aware Policy for Robot Navigation

Human-aware robot navigation promises a range of applications in which mobile robots bring versatile assistance to people in common human environments. While prior research has mostly focused on modeling pedestrians as independent, intentional individuals, people move in groups; consequently, it is imperative for mobile robots to respect human groups when navigating around people. This paper explores learning group-aware navigation policies based on dynamic group formation using deep reinforcement learning. Through simulation experiments, we show that group-aware policies, compared to baseline policies that neglect human groups, achieve greater robot navigation performance (e.g., fewer collisions), minimize violation of social norms and discomfort, and reduce the robot's movement impact on pedestrians. Our results contribute to the development of social navigation and the integration of mobile robots into human environments.

cs.RO↗

arXiv2022

Nodal and nematic superconducting phases in NbSe2 monolayers from competing superconducting channels

Transition metal dichalcogenides like 2H-NbSe2 in their two-dimensional (2D) form exhibit Ising superconductivity with the quasiparticle spins are firmly pinned in the direction perpendicular to the basal plane. This enables them to withstand exceptionally high magnetic fields beyond the Pauli limit for superconductivity. Using field-angle-resolved magnetoresistance experiments for fields rotated in the basal plane we investigate the field-angle dependence of the upper critical field (Hc2), which directly reflects the symmetry of the superconducting order parameter. We observe a six-fold nodal symmetry superposed on a two-fold symmetry. This agrees with theoretical predictions of a nodal topological superconducting phase near Hc2, together with a nematic superconducting state. We demonstrate that in NbSe2 such unconventional superconducting states can arise from the presence of several competing superconducting channels.

cond-mat.supr-con↗

arXiv2022

Treatment effect estimation with Multilevel Regression and Poststratification

Multilevel regression and poststratification (MRP) is a flexible modeling technique that has been used in a broad range of small-area estimation problems. Traditionally, MRP studies have been focused on non-causal settings, where estimating a single population value using a nonrepresentative sample was of primary interest. In this manuscript, MRP-style estimators will be evaluated in an experimental causal inference setting. We simulate a large-scale randomized control trial with a stratified cluster sampling design, and compare traditional and nonparametric treatment effect estimation methods with MRP methodology. Using MRP-style estimators, treatment effect estimates for areas as small as 1.3$\%$ of the population have lower bias and variance than standard causal inference methods, even in the presence of treatment effect heterogeneity. The design of our simulation studies also requires us to build upon a MRP variant that allows for non-census covariates to be incorporated into poststratification.

stat.ME↗

arXiv2020

Improving multilevel regression and poststratification with structured priors

A central theme in the field of survey statistics is estimating population-level quantities through data coming from potentially non-representative samples of the population. Multilevel Regression and Poststratification (MRP), a model-based approach, is gaining traction against the traditional weighted approach for survey estimates. MRP estimates are susceptible to bias if there is an underlying structure that the methodology does not capture. This work aims to provide a new framework for specifying structured prior distributions that lead to bias reduction in MRP estimates. We use simulation studies to explore the benefit of these prior distributions and demonstrate their efficacy on non-representative US survey data. We show that structured prior distributions offer absolute bias reduction and variance reduction for posterior MRP estimates in a large variety of data regimes.

stat.ME↗

arXiv2020

Localized spin-orbit polaron in magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$

The kagome lattice Co$_3$Sn$_2$S$_2$ exhibits the quintessential topological phenomena of a magnetic Weyl semimetal such as the chiral anomaly and Fermi-arc surface states. Probing its magnetic properties is crucial for understanding this correlated topological state. Here, using spin-polarized scanning tunneling microscopy/spectroscopy (STM/S), we report the discovery of localized spin-orbit polarons (SOPs) with three-fold rotation symmetry nucleated around single-S vacancies in Co$_3$Sn$_2$S$_2$. The SOPs carry a spin-polarized magnetic moment and a large orbital magnetization of a topological origin associated with the Berry phase and the persistent circulating current. Appreciable magneto-elastic coupling of the SOP is detected by atomic force microscope and STM. Our findings suggest that the SOPs can enhance magnetism and stability of the magnetic Weyl nodes for more robust time-reversal-symmetry-breaking topological phenomena. Controlled engineering of the SOPs may pave the way toward practical applications in functional quantum devices.

cond-mat.mtrl-sci↗

arXiv2018

A Novel Co-design Peta-scale Heterogeneous Cluster for Deep Learning Training

Large scale deep Convolution Neural Networks (CNNs) increasingly demands the computing power. It is key for researchers to own a great powerful computing platform to leverage deep learning (DL) advancing.On the other hand, as the commonly-used accelerator, the commodity GPUs cards of new generations are more and more expensive. Consequently, it is of importance to design an affordable distributed heterogeneous system that provides powerful computational capacity and develop a well-suited software that efficiently utilizes its computational capacity. In this paper, we present our co-design distributed system including a peta-scale GPU cluster, called "Manoa". Based on properties and topology of Manoa, we first propose job server framework and implement it, named "MiMatrix". The central node of MiMatrix, referred to as the job server, undertakes all of controlling, scheduling and monitoring, and I/O tasks without weight data transfer for AllReduce processing in each iteration. Therefore, MiMatrix intrinsically solves the bandwidth bottleneck of central node in parameter server framework that is widely used in distributed DL tasks. Meanwhile, we also propose a new AllReduce algorithm, GPUDirect RDMA-Aware AllReduce~(GDRAA), in which both computation and handshake message are O(1) and the number of synchronization is two in each iteration that is a theoretical minimum number. Owe to the dedicated co-design distributed system, MiMatrix efficiently makes use of the Manoa's computational capacity and bandwidth. We benchmark Manoa Resnet50 and Resenet101 on Imagenet-1K dataset. Some of results have demonstrated state-of-the-art.

cs.CV↗