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Ying Dai

Ying Dai appears in the imported research catalog. Authorship, coauthor and topic links are available while profile ownership is still unclaimed.

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cond-mat.mtrl-scicond-mat.mes-hallComputer Visioncond-mat.othercond-mat.str-elphysics.comp-phQuantitative Methods

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Published work

21 published item(s)

preprint2026arXiv

The Impact of Heatwaves on Population Health: A Large Language Model-Enhanced Agent-Based Simulation

Extreme heat events are increasing in frequency and intensity under climate change, but the socio-behavioral mechanisms that shape community resilience remain insufficiently understood. This study uses a Large Language Model-enhanced agent-based model to simulate responses to a prolonged heatwave in a virtual society. One hundred heterogeneous agents were assigned a Heat Vulnerability Index based on demographic risk factors and observed over 13 simulated days covering baseline, heatwave, and recovery periods. The simulation shows that heat-related impacts are primarily psychosocial and unequally distributed. Agents with higher vulnerability experienced larger declines in perceived safety and social connection than agents with lower vulnerability. Vulnerability also shaped adaptive capacity. More resilient agents maintained routine self-care and protective behaviors, whereas highly vulnerable agents showed behavioral constriction, marked by reduced engagement in protective actions. At the collective level, risk-information diffusion followed a pattern of complex contagion, with adoption driven more by repeated social reinforcement within cohesive networks than by broad exposure alone. These findings suggest that LLM-enhanced simulation can help identify behavioral and social mechanisms of climate resilience and inform heat-risk interventions that combine targeted support for vulnerable groups with community-based information pathways.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

2D magnetoelectric multiferroics in MnSTe/In2Se3 heterobilayer with ferroelectrically controllable skyrmions

The magnetoelectric effect and skyrmions are two fundamental phenomena in the field of condensed-matter physics. Here, using first-principles calculations and Monte-Carlo simulations, we propose that strong magnetoelectric coupling can be demonstrated in a multiferroic heterobilayer consisting of two-dimensional (2D) MnSTe and α-In2Se3. As the electric polarization in ferroelectric α-In2Se3 is switched, the creation and annihilation of topological magnetic phase can be achieved in this multiferroic heterobilayer, giving rise to the intriguing ferroelectrically controllable skyrmions. This feature is further revealed to be closely related to the physical quantity of D2/|KJ|, which is generally applicable for describing the required conditions of such physics. Moreover, the evaluations of their topological magnetic phases with temperature are systematically discussed. These insights not only greatly enrich the research on 2D magnetoelectric multiferroics, but also pave a promising avenue to realize new skyrmionic device concepts.

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preprint2022arXiv

Antiferromagnetic skyrmion crystal in Janus monolayer CrSi2N2As2

Antiferromagnetic skyrmion crystal (AF-SkX), a regular array of antiferromagnetic skyrmions, is a fundamental phenomenon in the field of condensed-matter physics. So far, only very few proposals have been made to realize the AF-SkX, and most based on three-dimensional (3D) materials. Herein, using first-principles calculations and Monte-Carlo simulations, we report the identification of AF-SkX in two-dimensional lattice of Janus monolayer CrSi2N2As2. Arising from the broken inversion symmetry and strong spin-orbit coupling, large Dzyaloshinskii-Moriya interaction is obtained in Janus monolayer CrSi2N2As2. This, combined with the geometric frustration of its triangular lattice, gives rise to the skyrmion physics and long-sought AF-SkX in the presence of external magnetic field. More intriguingly, this system presents two different antiferromagnetic skyrmion phases, and such phenomenon is distinct from those reported in 3D systems. Furthermore, by contacting with Sc2CO2, the creation and annihilation of AF-SkX in Janus monolayer CrSi2N2As2 can be achieved through ferroelectricity. These findings greatly enrich the research on antiferromagnetic skyrmions.

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preprint2022arXiv

Doubled Quantum Spin Hall Effect with High-Spin Chern Number in $α$-Antimonene and $α$-Bismuthene

The discovery of quantum spin Hall effect has ignited the field of topological physics with vast variety of exotic properties. Here, we present the emergence of doubled quantum spin Hall effect in two dimensions characterized with a high spin Chern number of ${\mathcal C_S}=2$ and two pairs of helical edge states. Although is overlooked and invisible in topological quantum chemistry and symmetry indicator theory, the already experimentally synthesized $α$-antimonene and $α$-bismuthene are revealed as realistic material candidates of predicted topological states with band inversions emerging at generic $k$-points, rather than the high-symmetry momenta. Remarkably, the nontrivial energy gap can be as large as 464 meV for $α$-bismuthene, indicating the high possibility of room-temperature observation of the doubled quantum spin Hall effect. Moreover, a four-band effective model is constructed to demonstrate further the feasibility of attaining this type of nontrivial topology. Our results not only uncover a novel topological character of antimony and bismuth, but will also facilitate the experimental characterization of the previously overlooked hidden topology.

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preprint2022arXiv

Layer-Polarized Anomalous Hall Effect in Valleytronic van der Waals Bilayers

Layer-polarized anomalous Hall effect (LP-AHE), derived from the coupling between Berry curvature and layer degree of freedom, is of importance for both fundamental physics and device applications. Nonetheless, the current research paradigm is rooted in topological systems, rendering such phenomenon rather scarce. Here, through model analysis, we propose an alternative, but general mechanism to realize the LP-AHE in valleytronic van der Waals bilayers by interlayer sliding. The interaction between the out-of-plane ferroelectricity and A-type antiferromagnetism gives rise to the layer-locked Berry curvature and thus the long-sought LP-AHE in the bilayer systems. The LP-AHE can be strongly coupled with sliding ferroelectricity, to enable ferroelectrically controllable and reversible. The mechanism is demonstrated in a series of real valleytronic materials, including bilayer VSi2P4, VSi2N4, FeCl2, RuBr2 and VClBr. The new mechanism and phenomena provide a significant new direction to realize LP-AHE and explore its application in electronics.

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preprint2022arXiv

Orbital shift-induced boundary obstructed topological materials with a large energy gap

We propose boundary obstructed topological phases caused by Wannier orbital shift between ordinary atomic sites, which, however, cannot be indicated by symmetry eigenvalues at high symmetry momenta (symmetry indicators) in bulk. On the open boundary, Wannier charge centers can shift to different atoms from those in bulk, leading to in-gap surface states, higher-order hinge states or corner states. To demonstrate such orbital-shift-induced boundary obstructed topological insulators, we predict eight material candidates, all of which were overlooked in present topological databases. Metallic surface states, hinge states, or corner states cover the large bulk energy gap (for example, more than 1 eV in TlGaTe$_2$) at related boundary, which are ready for experimental detection. Additionally, we find these materials are also fragile topological insulators with hourglass like surface states.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Spontaneous magnetic skyrmions in single-layer CrInX3(X=Te, Se)

The realization of magnetic skyrmions in nanostructures holds great promise for both fundamental research and device applications. Despite recent progress, intrinsic magnetic skyrmions in two-dimensional lattice are still rarely explored. Here, using first-principles calculations and Monte-Carlo simulations, we report the identification of spontaneous magnetic skyrmions in single-layer CrInX3 (X = Te, Se). Due to the joint effect of broken inversion symmetry and strong spin-orbit coupling, inherent large Dzyaloshinskii-Moriya interaction occurs in both systems, endowing the intriguing Neel-type skyrmions in the absence of magnetic field. By further imposing moderate magnetic field, the skyrmion phase can be obtained and is stable within a wide temperature range. Particularly for single-layer CrInTe3, the size of skyrmions is sub-10 nm and the skyrmion phase can be maintained at an elevated temperature of 180 K. In addition, the phase diagrams of their topological spin textures under the variation of magnetic parameters of D, J, and K are mapped out. Our results greatly enrich the research of 2D skyrmionics physics.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Intertwined Ferroelectricity and Topological State in Two-Dimensional Multilayer

The intertwined ferroelectricity and band topology will enable the non-volatile control of the topological states, which is of importance for nanoelectrics with low energy costing and high response speed. Nonetheless, the principle to design the novel system is unclear and the feasible approach to achieve the coexistence of two parameter orders is absent. Here, we propose a general paradigm to design 2D ferroelectric topological insulators by sliding topological multilayers on the basis of first-principles calculations. Taking trilayer Bi2Te3 as a model system, we show that in the van der Waals multilayer based 2D topological insulators, the in-plane and out-of-plane ferroelectricity can be induced through a specific interlayer sliding, to enable the coexistence of ferroelectric and topological orders. The strong coupling of the order parameters renders the topological states sensitive to polarization flip, realizing non-volatile ferroelectric control of topological properties. The revealed design-guideline and ferroelectric-topological coupling not only are useful for the fundamental research of the coupled ferroelectric and topological physics in 2D lattices, but also enable novel applications in nanodevices.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Single-Layer ScI2: A Paradigm for Valley-Related Multiple Hall Effect

Valley-related multiple Hall effect in two-dimensional lattice is of notable interest both for its fundamental physics and for its potential applications. In this work, by means of a low energy kp model analysis, a mechanism of producing valley-related multiple Hall effect in hexagonal lattice via strain engineering is proposed, and a general picture of valley-contrasted band inversion is developed. Through first-principles calculations, this mechanism is further established in a ferromagnetic hexagonal lattice of single-layer ScI2. Single-layer ScI2 prefers in-plane magnetization and exhibits neither anomalous valley Hall effect nor valley-polarized quantum anomalous Hall effect in nature. Remarkably, these two Hall effects emerge simultaneously in this system under 4.705% tensile strain and disappear simultaneously when further increasing strain, suggesting the exotic valley-related multiple Hall effect. The underlying physical mechanism is revealed using a model analysis and is generally applicable. Our work greatly enriches the valley-related physics.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

High Throughput Screening of Transition Metal Binuclear Site for N2 Fixation

Great enthusiasm in single atom catalysts (SACs) for the N2 reduction reaction (NRR) has been aroused by the discovery of Metal (M)-Nx as a promising catalytic center. However,the performance of available SACs,including poor activity and selectivity,is far away from the industrial requirement because of the inappropriate adsorption behaviors of the catalytic centers. Through the first principles high throughput screening, we find that the rational construction of Fe-Fe dual atom centered site distributed on graphite carbon nitride (Fe2/gCN) compromises the ability to adsorb N2H and NH2, achieving the best NRR performance among 23 different transition metal (TM) centers. Our results show that Fe2/gCN can achieve a Faradic efficiency of 100% for NH3 production. Impressively, the limiting potential of Fe2/gCN is estimated as low as -0.13 V, which is hitherto the lowest value among the reported theoretical results. Multiple level descriptors (excess electrons on the adsorbed N2 and integrated crystal orbital Hamilton population) shed light on the origin of NRR activity from the view of energy, electronic structure, and basic characteristics. As a ubiquitous issue during electrocatalytic NRR, ammonia contamination originating from the substrate decomposition can be surmounted. Our predictions offer a new platform for electrocatalytic synthesis of NH3, contributing to further elucidate the structure-performance correlations.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Interlayer Coupling Effect in van der Waals Heterostructures of Transition Metal Dichalcogenides

Van der Waals (vdW) heterobilayers formed by two-dimensional (2D) transition metal dichalcogenides (TMDCs) created a promising platform for various electronic and optical properties. ab initio band results indicate that the band offset of type-II band alignment in TMDCs vdW heterobilayer could be tuned by introducing Janus WSSe monolayer, instead of an external electric field. On the basis of symmetry analysis, the allowed interlayer hopping channels of TMDCs vdW heterobilayer were determined, and a four-level kp model was developed to obtain the interlayer hopping. Results indicate that the interlayer coupling strength could be tuned by interlayer electric polarization featured by various band offsets. Moreover, the difference in the formation mechanism of interlayer valley excitons in different TMDCs vdW heterobilayers with various interlayer hopping strength was also clarified.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Intrinsic Valley Polarization and Anomalous Valley Hall Effect in Single-Layer 2H-FeCl2

Valley, as a new degree of freedom for electrons, has drawn considerable attention due to its significant potential for encoding and storing information. Lifting the energy degeneracy to achieve valley polarization is necessary for realizing valleytronic devices. Here, on the basis of first-principles calculations, we show that single-layer FeCl2 exhibits a large spontaneous valley polarization (~101 meV) arising from the broken time-reversal symmetry and spin-orbital coupling, which can be continuously tuned by varying the direction of magnetic crystalline. By employing the perturbation theory, the underlying physical mechanism is unveiled. Moreover, the coupling between valley degree of freedom and ferromagnetic order could generate a spin- and valley-polarized anomalous Hall current in the presence of the in-plane electric field, facilitating its experimental exploration and practical applications.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Sample-specific repetitive learning for photo aesthetic assessment and highlight region extraction

Aesthetic assessment is subjective, and the distribution of the aesthetic levels is imbalanced. In order to realize the auto-assessment of photo aesthetics, we focus on retraining the CNN-based aesthetic assessment model by dropping out the unavailable samples in the middle levels from the training data set repetitively to overcome the effect of imbalanced aesthetic data on classification. Further, the method of extracting aesthetics highlight region of the photo image by using the two repetitively trained models is presented. Therefore, the correlation of the extracted region with the aesthetic levels is analyzed to illustrate what aesthetics features influence the aesthetic quality of the photo. Moreover, the testing data set is from the different data source called 500px. Experimental results show that the proposed method is effective.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Discovery of a two-dimensional topological insulator in SiTe

Two-dimensional (2D) topological insulators (TIs), a new state of quantum matter, are promising for achieving the low-power-consuming electronic devices owning to the remarkable robustness of their conducting edge states against backscattering. Currently, the major challenge to further studies and possible applications is the lack of suitable materials, which should be with high feasibility of fabrication and sizeable nontrivial gaps. Here, we demonstrate through first-principles calculations that SiTe 2D crystal is a promising 2D TI with a sizeable nontrivial gap of 0.220 eV. This material is dynamically and thermally stable. Most importantly, it could be easily exfoliated from its three-dimensional superlattice due to the weakly bonded layered structure. Moreover, strain engineering can effectively control its nontrivial gap and even induce a topological phase transition. Our results provide a realistic candidate for experimental explorations and potential applications of 2D TIs.

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preprint2015arXiv

Quantum Spin Hall Effect and Topological Phase Transition in Two-Dimensional Square Transition Metal Dichalcogenides

Two-dimensional (2D) topological insulators (TIs) hold promise for applications in spintronics based on the fact that the propagation direction of edge electrons of a 2D TI is robustly linked to their spin origination. Here, with the use of first-principles calculations, we predict a family of robust 2D TIs in monolayer square transition metal dichalcogenides (MoS2, MoSe2, MoTe2, WS2, WSe2, and WTe2). Sizeable intrinsic nontrivial bulk band gaps ranging from 24 to 187 meV are obtained, guarantying the quantum spin Hall (QSH) effect observable at room temperature in these new 2D TIs. Significantly different from most known 2D TIs with comparable band gaps, these sizeable energy gaps originate from the strong spin-orbit interaction related to the pure d electrons of the Mo/W atoms around the Fermi level. A single pair of topologically protected helical edge states is established for the edge of these systems with the Dirac point locating in the middle of the bulk band gap, and their topologically nontrivial states are also confirmed with nontrivial topological invariant Z2 = 1. More interestingly, by controlling the applied strain, a topological quantum phase transition between a QSH phase and a metallic phase or a trivial insulating phase can be realized in these 2D materials, and the detailed topological phase diagram is established.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Two-Dimensional Inversion Asymmetric Topological Insulators in Functionalized III-Bi Bilayers

The search for inversion asymmetric topological insulators (IATIs) persists as an effect for realizing new topological phenomena. However, so for only a few IATIs have been discovered and there is no IATI exhibiting a large band gap exceeding 0.6 eV. Using first-principles calculations, we predict a series of new IATIs in saturated Group III-Bi bilayers. We show that all these IATIs preserve extraordinary large bulk band gaps which are well above room-temperature, allowing for viable applications in room-temperature spintronic devices. More importantly, most of these systems display large bulk band gaps that far exceed 0.6 eV and, part of them even are up to ~1 eV, which are larger than any IATIs ever reported. The nontrivial topological situation in these systems is confirmed by the identified band inversion of the band structures and an explicit demonstration of the topological edge states. Interestingly, the nontrivial band order characteristics are intrinsic to most of these materials and are not subject to spin-orbit coupling. Owning to their asymmetric structures, remarkable Rashba spin splitting is produced in both the valence and conduction bands of these systems. These predictions strongly revive these new systems as excellent candidates for IATI-based novel applications.

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preprint2015arXiv

Two-Dimensional Transition Metal Dichalcogenides with a Hexagonal Lattice: Room Temperature Quantum Spin Hall Insulators

So far, several transition metal dichalcogenides (TMDCs) based two-dimensional (2D) topological insulators (TIs) have been discovered, all of them based on a tetragonal lattice. However, in 2D crystals, the hexagonal rather than the tetragonal symmetry is the most common motif. Here, based on first-principles calculations, we propose a new class of stable 2D TMDCs of composition MX2 (M=Mo, W, X=S, Se, Te) with a hexagonal lattice. They are all in the same stability range as other 2D TMDC allotropes that have been demonstrated experimentally, and they are identified to be practical 2D TIs with large band gaps ranging from 41 to 198 meV, making them suitable for applications at room-temperature. Besides, in contrast to tetragonal 2D TMDs, their hexagonal lattice will greatly facilitate the integration of theses novel TI states van-der-Waals crystals with other hexagonal or honeycomb materials, and thus provide a route for 2D-material-based devices for wider nanoelectronic and spintronic applications. The nontrivial band gaps of both WSe2 and WTe2 2D crystals are 198 meV, which are larger than that in any previously reported TMDC-based TIs. These large band gaps entirely stem from the strong spin-orbit coupling strength within the d orbitals of Mo/W atoms near the Fermi level. Our findings will significantly broaden the scientific and technological impact of both 2D TIs and TMDCs.

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preprint2012arXiv

First-principles characterization of ferromagnetism in N-doped SrTiO3 and BaTiO3

The spin-polarization and magnetic coupling character of N-doped SrTiO3 and BaTiO3 are studied through first-principles calculations. The substitutional N doping at O sites leads to a half-metallic property and produces a magnetic moment of 1.0 μB. The magnetic interaction between the nearest and next-nearest N dopants results in a strong ferromagnetic coupling. When the distance between the N dopants is larger than 7 Å, the ground state of the system tends to be paramagnetic. A nitrogen-concentration threshold to produce the ferromagnetism is estimated. The calculated results give a good explanation for the experimentally observed ferromagnetism in N-doped SrTiO3 and BaTiO3.

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preprint2012arXiv

Origin of the different conductive behavior in pentavalent-ion-doped anatase and rutile TiO$_2$

The electronic properties of pentavalent-ion (Nb$^{5+}$, Ta$^{5+}$, and I$^{5+}$) doped anatase and rutile TiO$_2$ are studied using spin-polarized GGA+\emph{U} calculations. Our calculated results indicate that these two phases of TiO$_2$ exhibit different conductive behavior upon doping. For doped anatase TiO$_2$, some up-spin-polarized Ti 3\emph{d} states lie near the conduction band bottom and cross the Fermi level, showing an \emph{n}-type half-metallic character. For doped rutile TiO$_2$, the Fermi level is pinned between two up-spin-polarized Ti 3\emph{d} gap states, showing an insulating character. These results can account well for the experimental different electronic transport properties in Nb (Ta)-doped anatase and rutile TiO$_2$.

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preprint2012arXiv

Review of the Structural Stability, Electronic and Magnetic Properties of Nonmetal-Doped TiO$_2$ from First-Principles Calculations

This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of the structural stability for X-anion and X-cation doped TiO$_2$ (X=B, C, Si, Ge, N, P, As, Sb, S, Se, Te, F, Cl, Br, and I), which reveals that the sites of nonmetal dopants (i.e., at O sites or at Ti sites) in TiO$_2$ are determined by the growth condition of doped TiO$_2$ and the dopants' electronegativities. The next section reviews the electronic structure, optical absorption and mechanism of the visible-light photocatalytic activity for nonmetal-doped TiO$_2$. The third section summarizes the origin of the spin-polarization and the magnetic coupling character in C- (N- and B-) doped TiO$_2$.

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preprint2009arXiv

Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2

We present theoretical evidence for local magnetic moments on Ti3+ ions in oxygen-deficient anatase and rutile TiO2 observed in a recent experiment [S. Zhou, et al., Phys. Rev. B 79, 113201 (2009)]. Results of our first-principles GGA+U calculations reveal that an oxygen vacancy converts two Ti4+ ions to two Ti3+ ions in anatase phase, which results in a local magnetic moment of 1.0 $μ_B$ per Ti3+. The two Ti3+ ions, however, form a stable antiferromagnetic state, and similar antiferromagnetism is also observed in oxygen-deficient rutile phase TiO2. The calculated results are in good agreement with the experimentally observed antiferromagnetic-like behavior in oxygen-deficient Ti-O systems.

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