arXiv subjects

Baibiao Huang

Publications and source records attributed to Baibiao Huang.

At least 37 records · Page 2Linked to original sources

arXiv2022

Multiple Topological Magnetism in van der Waals Heterostructure of MnTe2/ZrS2

Topological magnetism in low-dimensional systems is of fundamental and practical importance in condensed-matter physics and material science. Here, using first-principles and Monte-Carlo simulations, we present that multiple topological magnetism (i.e., skyrmion and bimeron) can survive in van der Waals Heterostructure of MnTe2ZrS2. Arising from interlayer coupling, MnTe2ZrS2 can harbor a large Dzyaloshinskii-Moriya interaction. This, combined with ferromagnetic exchange interaction, yields an intriguing skyrmion phase consisting of sub-10 nm magnetic skyrmions under a tiny magnetic field of 75 mT. Meanwhile, upon harnessing a small electric field, magnetic bimeron can be observed in MnTe2ZrS2 as well, suggesting the existence of multiple topological magnetism. Through interlayer sliding, both topological spin textures can be switched on-off, suggesting their stacking-dependent character. In addition, the impacts of d and Keff on these spin textures are revealed, and a dimensionless parameter is utilized to describe their joint effect. These explored phenomena and insights not only are useful for fundamental research in topological magnetism, but also enable novel applications in nanodevices.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mes-hall↗

arXiv2022

Intrinsic Layer-Polarized Anomalous Hall Effect in Bilayer MnBi2Te4

Layer-polarized anomalous Hall effect (LP-AHE) is an attractive phenomenon in condensed-matter physics from the standpoints of both fundamental interest and device applications. The current LP-AHE research is based on the extrinsic paradigm of using external electric fields, in which the generation and control of LP-AHE are not straightforward. Here, we propose a novel mechanism that realizes intrinsic LP-AHE in bilayer lattices, through the mediation of sliding physics and Berry curvature. Moreover, this mechanism could render the LP-AHE in a controllable and reversable fashion. We analyze the symmetry requirements for a system to host such intrinsic LP-AHE. Its validity is further demonstrated in a real material of bilayer MnBi2Te4. By stacking with broken inversion symmetry, the layer-locked Berry curvature enables the intrinsic LP-AHE in bilayer MnBi2Te4, and the switchable control of its LP-AHE is achieved by sliding ferroelectricity. Our work opens a significant new direction for LP-AHE and two-dimensional (2D) materials research.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mtrl-sci↗

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

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

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↗