arXiv subjects

Ying Dai

Publications and source records attributed to Ying Dai.

At least 55 records · Page 3Linked to original sources

arXiv2022

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.

cond-mat.mtrl-sci↗

arXiv2021

Main-Group Metal Elements as Promising Active Centers for Single-Atom Catalysts

Current research efforts on single-atom catalysts (SACs) exclusively focus on nonmetal or transition-metal atoms as active centers, while employing main-group metal elements is seemingly excluded because their delocalized s/p-bands are prone to yield a broadened resonance for the interaction with adsorbates. Here, we use high-throughput first-principles calculations to investigate the possible incorporation of Mg, Al and Ga to form graphene-based SACs for NO reduction reaction (NORR) toward NH3. 51 SAC candidates with different metal coordination environment have been computationally screened employing a rationally designed four-step process, yielding six SACs with high catalytic activity and NORR selectivity. The performance is rationalized by the modulation of s/p-band filling of the main-group metals. The adsorption free energy of NO is identified as efficient descriptor for such SACs. The underlying physical mechanism is revealed and generally applicable to other main group metal SACs. These fundamental insights extend SACs to main-group metal elements.

cond-mat.mtrl-sci↗

arXiv2021

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.

cond-mat.mtrl-sci↗

arXiv2021

Intrinsic Valley-Related Multiple Hall Effect in 2D Organometallic Lattice

Valley-related multiple Hall effect in 2D lattice is a fundamental transport phenomenon in the fields of condensed-matter physics and material science. So far, most proposals for its realization are limited to toy models or extrinsic effects. Here, based on tight-binding model and first-principles calculations, we report the discovery of intrinsic valley-related multiple Hall effect in 2D organometallic lattice of NbTa-benzene. Protected by the breaking of both time-reversal and inversion symmetry, NbTa-benzene exhibits large valley polarization spontaneously in both the conduction and valence bands, guaranteeing the anomalous valley Hall effect. Simultaneously, because of the exchange interaction and strong spin-orbit coupling, intrinsic band inversion occurs at one valley, which ensures the valley-polarized quantum anomalous Hall effect, thus presenting the extraordinary valley-related multiple Hall effect in nature. In addition, it can be transformed into the phase with ferrovalley or quantum anomalous Hall effect solely through strain engineering. These insights not only are useful for the fundamental research in valley-related physics, but also enable a wide range of novel device applications.

cond-mat.mes-hall↗

arXiv2021

Hidden wallpaper fermion and third-order topological insulator

Nonsymmorphic symmetry can induce exotic wallpaper fermions, e.g., hourglass fermion, fourfold-degenerate Dirac fermion, and Möbius fermion, as commonly believed only in nonsymmorphic wallpaper groups. Here, we extend the notion of wallpaper fermions to symmorphic wallpaper groups, and remarkably uncover the emergence of long-awaited third-order topological insulators. The symmetry analysis and k $\cdot$ p models reveal that nonessential symmetries play an essential role for obtaining the previously overlooked hidden surface spectrum. Based on this, we present the hourglass fermion, fourfold-degenerate Dirac fermion, and Möbius fermion in the (001) surface of Tl$_4$XTe$_3$ (X = Pb/Sn) with a symmorphic wallpaper group $p4m$. Remarkably, 16 helical corner states reside on eight corners in Kramers pair, rendering the first real electronic material of third-order topological insulator. A time-reversal polarized octupole polarization is defined to uncover the nontrivial third-order topology, as is implemented by the 2$^{nd}$ and 3$^{rd}$ order Wilson loop calculations. Our results could considerably broaden the range of wallpaper fermions and lay the foundation for future experimental investigations of third-order topological insulators.

cond-mat.mtrl-sci↗

arXiv2021

Anomalous valley Hall effect in antiferromagnetic monolayers

Anomalous valley Hall (AVH) effect is a fundamental transport phenomenon in the field of condensed-matter physics. Usually, the research on AVH effect is mainly focused on 2D lattices with ferromagnetic order. Here, by means of model analysis, we present a general design principle for realizing AVH effect in antiferromagnetic monolayers, which involves the introduction of nonequilibrium potentials to break of PT symmetry. Using first-principles calculations, we further demonstrate this design principle by stacking antiferromagnetic monolayer MnPSe3 on ferroelectric monolayer Sc2CO2 and achieve the AVH effect. The AVH effect can be well controlled by modulating the stacking pattern. In addition, by reversing the ferroelectric polarization of Sc2CO2 via electric field, the AVH effect in monolayer MnPSe3 can be readily switched on or off. The underlying physics are revealed in detail. Our findings open up a new direction of research on exploring AVH effect.

cond-mat.mtrl-sci↗

arXiv2021

Exploring to establish an appropriate model for image aesthetic assessment via CNN-based RSRL: An empirical study

To establish an appropriate model for photo aesthetic assessment, in this paper, a D-measure which reflects the disentanglement degree of the final layer FC nodes of CNN is introduced. By combining F-measure with D-measure to obtain a FD measure, an algorithm of determining the optimal model from the multiple photo score prediction models generated by CNN-based repetitively self-revised learning(RSRL) is proposed. Furthermore, the first fixation perspective(FFP) and the assessment interest region(AIR) of the models are defined and calculated. The experimental results show that the FD measure is effective for establishing the appropriate model from the multiple score prediction models with different CNN structures. Moreover, the FD-determined optimal models with the comparatively high FD always have the FFP an AIR which are close to the human's aesthetic perception when enjoying photos.

cs.CV↗

arXiv2021

Valley-related multiple Hall effect in single-layer VSi2P4

2D materials with valley-related multiple Hall effect are both fundamentally intriguing and practically appealing to explore novel phenomena and applications, but have been largely overlooked up to date. Here, using first-principles calculations, we present that valley related multiple Hall effect can exist in single-layer VSi2P4. We identify single-layer VSi2P4 as a ferromagnetic semiconductor with out-of-plane magnetization and valley physics. Arising from the joint effect of inversion symmetry breaking and time reversal symmetry breaking, the exotic spontaneous valley polarization occurs in single-layer VSi2P4, thus facilitating the observation of anomalous valley Hall effect. Moreover, under external strain, band inversion can occur at only one of the valleys of single-layer VSi2P4, enabling the long-sought valley-polarized quantum anomalous Hall effect, and meanwhile the anomalous valley Hall effect is well preserved.. Our work not only enriches the research on valley-related multiple Hall effect, but also opens a new avenue for exploring valley-polarized quantum anomalous Hall effect.

cond-mat.mes-hall↗

arXiv2021

Spontaneous valley polarization in 2D organometallic lattice

2D ferrovalley materials that exhibit spontaneous valley polarization are both fundamentally intriguing and practically appealing to be used in valleytronic devices. Usually, the research on 2D ferrovalley materials is mainly focused on inorganic systems, severely suffering from in-plane magnetization. Here, we alternatively show by kp model analysis and high-throughput first-principles calculations that ideal spontaneous valley polarization is present in 2D organometallic lattice. We explore the design principle for organic 2D ferrovalley materials composed of (quasi-)planer molecules and transition-metal atoms in hexagonal lattice, and identify twelve promising candidates. These systems have a ferromagnetic or antiferromagnetic semiconducting state, and importantly they exhibit robust out-of-plane magnetization. The interplay between spin and valley, together with strong spin-orbit coupling of transition-metal atoms, guarantee the spontaneous valley polarization in these systems, facilitating the anomalous valley Hall effect. Our findings significantly broaden the scientific and technological impact of ferrovalley physics.

cond-mat.mtrl-sci↗

arXiv2021

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.

cond-mat.mtrl-sci↗

arXiv2020

Intercorrelated ferroelectrics in 2D van der Waals materials

2D intercorrelated ferroelectrics, exhibiting a coupled in-plane and out-of-plane ferroelectricity, is a fundamental phenomenon in the field of condensed-mater physics. The current research is based on the paradigm of bi-directional inversion asymmetry in single-layers, which restricts 2D intercorrelated ferroelectrics to extremely few systems. Herein, we propose a new scheme for achieving 2D intercorrelated ferroelectrics using van der Waals (vdW) interaction, and apply this scheme to a vast family of 2D vdW materials. Using first-principles, we demonstrate that 2D vdW multilayers-for example, BN, MoS2, InSe, CdS, PtSe2, TI2O, SnS2, Ti2CO2 etc.- can exhibit coupled in-plane and out-of-plane ferroelectricity, thus yielding 2D intercorrelated ferroelectricsferroelectric physics. We further predict that such intercorrelated ferroelectrics could demonstrate many distinct properties, for example, electrical full control of spin textures in trilayer PtSe2 and electrical permanent control of valley-contrasting physics in four-layer VS2. Our finding opens a new direction for 2D intercorrelated ferroelectric research.

cond-mat.mtrl-sci↗

arXiv2020

Prediction of Intrinsic Triferroicity in Two-Dimensional Lattice

Intrinsic triferroicity is essential and highly sought for novel device applications, such as high-density multistate data storage. So far, the intrinsic triferroicity has only been discussed in three-dimensional systems. Herein on basis of first-principles, we report the intrinsic triferroicity in two-dimensional lattice. Being exfoliatable from the layered bulk, single-layer FeO2H is shown to be an intrinsically triferroic semiconductor, presenting antiferromagnetism, ferroelasticity and ferroelectricity simultaneously. Moreover, the directional control of its ferroelectric polarization is achievable by 90° reversible ferroelastic switching. In addition, single-layer FeO2H is identified to harbor in-plane piezoelectric effect. The unveiled phenomena and mechanism of triferroics in this two-dimensional system not only broaden the scientific and technological impact of triferroics but also enable a wide range of nanodevice applications.

cond-mat.mtrl-sci↗

arXiv2020

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.

cond-mat.mtrl-sci↗

arXiv2020

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.

cond-mat.mtrl-sci↗

arXiv2020

CNN-based Repetitive self-revised learning for photos' aesthetics imbalanced classification

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 using repetitive self-revised learning (RSRL) to train the CNN-based aesthetics classification network by imbalanced data set. As RSRL, the network is trained repetitively by dropping out the low likelihood photo samples at the middle levels of aesthetics from the training data set based on the previously trained network. Further, the retained two networks are used in extracting highlight regions of the photos related with the aesthetic assessment. Experimental results show that the CNN-based repetitive self-revised learning is effective for improving the performances of the imbalanced classification.

cs.CV↗

arXiv2020

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.

cond-mat.mtrl-sci↗

arXiv2019

Two-dimensional ferroelastic semiconductors in Nb2SiTe4 and Nb2GeTe4 with promising electronic properties

Two-dimensional crystals with coupling of ferroelasticity and attractive electronic properties offer unprecedent opportunities for achieving long-sought controllable devices. But so far, the reported proposals are mainly based on hypothetical structures. Here, using first-principles calculations, we identify single-layer Nb2ATe4 (A = Si, Ge), which could be exfoliated from their layered bulks, are promising candidates. Single-layer Nb2ATe4 are found to be dynamically, thermally and chemically stable. They possess excellent ferroelasticity with high reversible ferroelastic strain and moderate ferroelastic transition energy barrier, beneficial for practical applications. Meanwhile, they harbor outstanding anisotropic electronic properties, including anisotropic carrier mobility and optical properties. More importantly, the anisotropic properties of single-layer Nb2ATe4 can be efficiently controlled through ferroelastic switching. These appealing properties combined with the experimental feasibility render single-layer Nb2ATe4 extraordinary platforms for realizing controllable devices.

cond-mat.mtrl-sci↗

arXiv2019

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.

cs.CV↗