arXiv subjects

Xu-Tao Zeng

Publications and source records attributed to Xu-Tao Zeng.

17 recordsLinked to original sources

arXiv2025

Orbital enhanced intrinsic nonlinear planar Hall effect for probing topological phase transition in CuTlSe$_{2}$

The intrinsic nonlinear planar Hall effect proposed in recent studies offers a new way to probe intrinsic band geometric properties in a large class of materials. However, the search of material platforms with a large response remains a problem. Here, we suggest that topological Weyl semimetals can host enhanced intrinsic nonlinear planar Hall effect. From a model study, we show that the enhancement is mainly from the orbital contribution, and the response coefficient exhibits a characteristic resonance-like lineshape around the Weyl-point energy. Using first-principles calculations, we confirm these features for the concrete material CuTlSe$_{2}$. Previous studies have reported two different topological states of CuTlSe$_{2}$. We find this difference originates from two slightly different structures with different lattice parameters. We show that the nonlinear planar Hall response is much stronger in the Weyl semimetal state than in the topological insulator state, and the large response is indeed dominated by orbital contribution amplified by Weyl points. Our work reveals a close connection between nonlinear orbital responses and topological band features, and suggests CuTlSe$_{2}$ as a suitable platform for realizing enhanced nonlinear planar Hall effect.

cond-mat.mes-hall↗

arXiv2025

Robustness of ferromagnetism in van der Waals magnet Fe$_3$GeTe$_2$ to hydrostatic pressure

Two-dimensional van der Waals ferromagnet Fe$_3$GeTe$_2$ (FGT) holds a great potential for applications in spintronic devices, due to its high Curie temperature, easy tunability, and excellent structural stability in air. Theoretical studies have shown that pressure, as an external parameter, significantly affects its ferromagnetic properties. In this study, we have performed comprehensive high-pressure neutron powder diffraction (NPD) experiments on FGT up to 5 GPa, to investigate the evolution of its structural and magnetic properties with hydrostatic pressure. The NPD data clearly reveal the robustness of the ferromagnetism in FGT, despite of an apparent suppression by hydrostatic pressure. As the pressure increases from 0 to 5 GPa, the Curie temperature is found to decrease monotonically from 225(5) K to 175(5) K, together with a dramatically suppressed ordered moment of Fe, which is well supported by the first-principles calculations. Although no pressure-driven structural phase transition is observed up to 5 GPa, quantitative analysis on the changes of bond lengths and bond angles indicate a significant modification of the exchange interactions, which accounts for the pressure-induced suppression of the ferromagnetism in FGT.

cond-mat.mtrl-sci↗

arXiv2025

Spinless topological chirality from Umklapp scattering in twisted 3D structures

Spinless systems exhibit unique topological characteristics compared to spinful ones, stemming from their distinct algebra. Without chiral interactions typically linked to spin, an intriguing yet unexplored interplay between topological and structural chirality may be anticipated. Here we discover spinless topological chiralities solely from structural chiralities that lie in the 3D spatial patterning of structureless units, exemplified using two types of twisted graphite systems. In a 3D screw twisted structure without periodicity in all directions, we find a chiral Weyl semimetal phase where bulk topology and chiral surface states are both determined by the screw direction. And in a 3D periodic structure formed with layer-alternating twist angle signs, a higher-order Dirac semimetal with chiral hinge states is discovered. Underlying these novel topological states is the intervalley Umklapp scattering that captures the chirality of the twisted interfaces, leading effectively to a sign-flipped chiral interlayer hopping, thereby introducing $π$-flux Z2 lattice gauge field that alters the symmetry algebra. Our findings point to a new pathway for engineering topological chirality through patterning twisted arrays of featureless units, which can expand the design principles for topological photonics and acoustics.

cond-mat.mes-hall↗

arXiv2024

C-type antiferromagnetic structure of topological semimetal CaMnSb$_2$

Determination of the magnetic structure and confirmation of the presence or absence of inversion ($\mathcal{P}$) and time reversal ($\mathcal{T}$) symmetry is imperative for correctly understanding the topological magnetic materials. Here high-quality single crystals of the layered manganese pnictide CaMnSb$_2$ are synthesized using the self-flux method. De Haas-van Alphen oscillations indicate a nontrivial Berry phase of $\sim$ $π$ and a notably small cyclotron effective mass, supporting the Dirac semimetal nature of CaMnSb$_2$. Neutron diffraction measurements identify a C-type antiferromagnetic (AFM) structure below $T\rm_{N}$ = 303(1) K with the Mn moments aligned along the $a$ axis, which is well supported by the density functional theory (DFT) calculations. The corresponding magnetic space group is $Pn'm'a'$, preserving a $\mathcal{P}\times\mathcal{T}$ symmetry. Adopting the experimentally determined magnetic structure, band crossings near the Y point in momentum space and linear dispersions of the Sb $5p_{y,z}$ bands are revealed by the DFT calculations. Furthermore, our study predicts the possible existence of an intrinsic second-order nonlinear Hall effect in CaMnSb$_2$, offering a promising platform to study the impact of topological properties on nonlinear electrical transports in antiferromagnets.

cond-mat.str-el↗

arXiv2023

Type-II antiferromagnetic ordering in double perovskite oxide Sr$_2$NiWO$_6$

Magnetic double perovskite compounds provide a fertile playground to explore interesting electronic and magnetic properties. By complementary macroscopic characterizations, neutron powder diffraction measurements and first-principles calculations, we have performed comprehensive studies on the magnetic ordering in the double perovskite compound Sr$_2$NiWO$_6$. It is found by neutron diffraction to order magnetically in a collinear type-II antiferromagnetic structure in a tetragonal lattice with $k$ = (0.5, 0, 0.5) below $T\rm_N$ = 56 K. In the ground state, the ordered moment of the spin-1 Ni$^{2+}$ ions is determined to be 1.9(2) $μ\rm_{B}$, indicating a significant quenching of the orbital moment. The Ni$^{2+}$ moments in Sr$_2$NiWO$_6$ are revealed to cant off the $c$ axis by 29.2$^{\circ}$, which is well supported by the first-principles magnetic anisotropy energy calculations. Furthermore, the in-plane and out-of-plane next-nearest-neighbor superexchange couplings ($J\rm_2$ and $J\rm_{2c}$) are found to play a dominant role in the spin Hamiltonian of Sr$_2$NiWO$_6$, which accounts for the stabilization of the type-II AFM structure as its magnetic ground state.

cond-mat.str-el↗

arXiv2023

Three-dimensional real Chern insulator in bulk $γ$-graphyne

The real Chern insulator state, featuring nontrivial real Chern number and second-order boundary modes, has been revealed in a few two-dimensional systems. The concept can be extended to three dimensions (3D), but a proper material realization is still lacking. Here, based on first-principles calculations and theoretical analysis, we identify the recently synthesized bulk $γ$-graphyne as a 3D real Chern insulator. Its nontrivial bulk topology leads to topological hinge modes spreading across the 1D edge Brillouin zone. Under compression of the interlayer distance, the system can undergo a topological phase transition into a real nodal-line semimetal, which hosts three bulk nodal rings and topological boundary modes on both surfaces and hinges. We also develop a minimal model which captures essential physics of the system.

cond-mat.mtrl-sci↗

arXiv2023

Realization of a Hopf insulator in circuit systems

Three-dimensional (3D) two-band Hopf insulators are a paradigmatic example of topological phases beyond the topological classifications based on powerful methods like $K$-theory and symmetry indicators.Since this class of topological insulating phases was theoretically proposed in 2008, they have attracted significant interest owing to their conceptual novelty, connection to knot theory, and many fascinating physical properties. However, because their realization requires special forms of long-range spin-orbit coupling (SOC), they have not been achieved in any 3D system yet. Here we report the first experimental realization of the long-sought-after Hopf insulator in a 3D circuit system. To implement the Hopf insulator, we construct basic pseudo-spin modules and connection modules that can realize $2\times2$-matrix elements and then design the circuit network according to a tight-binding Hopf insulator Hamiltonian constructed by the Hopf map. By simulating the band structure of the designed circuit network and calculating the Hopf invariant, we find that the circuit realizes a Hopf insulator with Hopf invariant equaling $4$. Experimentally, we measure the band structure of a printed circuit board and find the observed properties of the bulk bands and topological surface states (TSS) are in good agreement with the theoretical predictions, verifying the bulk-boundary correspondence of the Hopf insulator. Our scheme brings the experimental study of Hopf insulators to reality and opens the door to the implementation of more unexplored topological phases beyond the known topological classifications.

cond-mat.mes-hall↗

arXiv2022

Spin Supersolidity in Nearly Ideal Easy-axis Triangular Quantum Antiferromagnet Na$_2$BaCo(PO$_4$)$_2$

Prototypical models and their material incarnations are cornerstones to the understanding of quantum magnetism. Here we show theoretically that the recently synthesized magnetic compound Na$_2$BaCo(PO$_4$)$_2$ (NBCP) is a rare, nearly ideal material realization of the $S=1/2$ triangular-lattice antiferromagnet with significant easy-axis spin exchange anisotropy. By combining the automatic parameter searching and tensor-network simulations, we establish a microscopic model description of this material with realistic model parameters, which can not only fit well the experimental thermodynamic data but also reproduce the measured magnetization curves without further adjustment of parameters. According to the established model, the NBCP hosts a spin supersolid state that breaks both the lattice translation symmetry and the spin rotational symmetry. Such a state is a spin analogue of the long-sought supersolid state, thought to exist in solid Helium and optical lattice systems, and share similar traits. The NBCP therefore represents an ideal material-based platform to explore the physics of supersolidity as well as its quantum and thermal melting.

cond-mat.str-el↗

arXiv2022

Zigzag magnetic order in a novel tellurate compound Na$_{4-δ}$NiTeO$_{6}$ with $\mathit{S}$ = 1 chains

Na$_{4-δ}$NiTeO$_{6}$ is a rare example in the transition-metal tellurate family of realizing an $S$ = 1 spin-chain structure. By performing neutron powder diffraction measurements, the ground-state magnetic structure of Na$_{4-δ}$NiTeO$_{6}$ is determined. These measurements reveal that below $T\rm_{N}$ ${\sim}$ 6.8(2) K, the Ni$^{2+}$ moments form a screwed ferromagnetic (FM) spin-chain structure running along the crystallographic $a$ axis but these FM spin chains are coupled antiferromagnetically along the $b$ and $c$ directions, giving rise to a magnetic propagation vector of $k$ = (0, 1/2, 1/2). This zigzag magnetic order is well supported by first-principles calculations. The moment size of Ni$^{2+}$ spins is determined to be 2.1(1) $μ$$\rm_{B}$ at 3 K, suggesting a significant quenching of the orbital moment due to the crystalline electric field (CEF) effect. The previously reported metamagnetic transition near $H\rm_{C}$ ${\sim}$ 0.1 T can be understood as a field-induced spin-flip transition. The relatively easy tunability of the dimensionality of its magnetism by external parameters makes Na$_{4-δ}$NiTeO$_{6}$ a promising candidate for further exploring various types of novel spin-chain physics.

cond-mat.str-el↗

arXiv2022

Second-order and real Chern topological insulator in twisted bilayer $α$-graphyne

The study of higher-order and real topological states as well as the material realization have become a research forefront of topological condensed matter physics in recent years. Twisted bilayer graphene (tbG) is proved to have higher-order and real topology. However whether this conclusion can be extended to other two-dimensional twisted bilayer carbon materials and the mechanism behind it lack explorations. In this paper, we identify the twisted bilayer $α$-graphyne (tbGPY) at large twisting angle as a real Chern insulator (also known as Stiefel-Whitney insulator) and a second-order topological insulator. Our first-principles calculations suggest that the tbGPY at 21.78$^\circ$ is stable at 100 K with a larger bulk gap than the tbG. The non-trivial topological indicators, including the real Chern number and a fractional charge, and the localized in-gap corner states are demonstrated from first-principles and tight-binding calculations. Moreover, with $\mathcal C_{6z}$ symmetry, we prove the equivalence between the two indicators, and explain the existence of the corner states. To decipher the real and higher-order topology inherited from the Moiré heterostructure, we construct an effective four band tight-binding model capturing the topology and dispersion of the tbGPY at large twisting angle. A topological phase transition to a trivial insulator is demonstrated by breaking the $\mathcal C_{2y}$ symmetry of the effective model, which gives insights on the trivialization of the tbGPY as reducing the twisting angle to 9.43$^\circ$ suggested by our first-principles calculations.

cond-mat.mtrl-sci↗

arXiv2022

Doping-induced structural transformation in the spin-1/2 triangular-lattice antiferromagnet Na$_{2}$Ba$_{1-x}$Sr$_{x}$Co(PO$_{4}$)$_{2}$

The effects of Sr doping on the structural properties of Na$_{2}$BaCo(PO$_{4}$)$_{2}$, a spin-1/2 triangular-lattice antiferromagnet as a quantum spin liquid candidate, are investigated by complementary x-ray and neutron powder diffraction measurements. It is found that in Na$_{2}$Ba$_{1-x}$Sr$_{x}$Co(PO$_{4}$)$_{2}$ (NBSCPO), the trigonal phase (space group $\mathit{P}$$\bar{3}$$\mathit{m}$1) with a perfect triangular lattice of Co$^{2+}$ ions is structurally stable when the doping level of Sr is below 30% ($\mathit{x}$ $\le$ 0.3), while a pure monoclinic phase (space group $\mathit{P}$2$_{1}$/$\mathit{a}$) with slight rotations of CoO$_{6}$ octahedra and displacements of Ba$^{2+}$/Sr$^{2+}$ ions will be established when the Sr doping level is above 60% ($\mathit{x}$ $\ge$ 0.6). Such a doping-induced structural transformation in NBSCPO is supported by first-principles calculations and Raman spectroscopy. Na$_{2}$SrCo(PO$_{4}$)$_{2}$, a novel spin-1/2 triangular-lattice antiferromagnet with glaserite-type structure, although monoclinically distorted, exhibits no long-range magnetic order down to 2 K and a similar negative Curie-Weiss temperature as Na$_{2}$BaCo(PO$_{4}$)$_{2}$ with a perfect triangular lattice, suggesting the robustness of magnetic exchange interaction against the Ba/Sr substitutions.

cond-mat.str-el↗

arXiv2022

Monolayer and bilayer PtCl$_3$: Energetics, magnetism, and band topology

Two-dimensional (2D) magnetic materials hosting nontrivial topological states are interesting for fundamental research as well as practical applications. Recently, the topological state of 2D Weyl half-semimetal (WHS) was proposed, which hosts fully spin polarized Weyl points robust against spin-orbit coupling in a 2D ferromagnetic system, and single-layer PtCl$_3$ was predicted as a platform for realizing this state. Here, we perform an extensive search of 2D PtCl$_3$ structures, by using the particle swarm optimization technique and density functional theory calculation. We show that the desired PtCl$_3$ phase corresponds to the most stable one at its stoichiometry. The 2D structure also possesses good thermal stability up to 600 K. We suggest SnS$_2$ as a substrate for the growth of 2D PtCl$_3$, which has excellent lattice matching and preserves the WHS state in PtCl$_3$. We find that uniaxial strains along the zigzag direction maintain the WHS state, whereas small strains along the armchair direction drives a topological phase transition from the WHS to a quantum anomalous Hall (QAH) insulator phase. Furthermore, we study bilayer PtCl$_3$ and show that the stacking configuration has strong impact on the magnetism and the electronic band structure. Particularly, the $AA'$ stacked bilayer PtCl$_3$ realizes an interesting topological state -- the 2D antiferromagnetic mirror Chern insulator, which has a pair of topological gapless edge bands. Our work provides guidance for the experimental realization of 2D PtCl$_3$ and will facilitate the study of 2D magnetic topological states, including WHS, QAH insulator, and magnetic mirror Chern insulator states.

cond-mat.mtrl-sci↗

arXiv2022

Topological hinge modes in Dirac semimetals

Dirac semimetals (DSMs) are an important class of topological states of matter. Here, focusing on DSMs of band inversion type, we investigate their boundary modes from the effective model perspective. We show that in order to properly capture the boundary modes, $k$-cubic terms must be included in the effective model, which would drive an evolution of surface degeneracy manifold from a nodal line to a nodal point. Using first-principles calculations, we demonstrate that this feature and the topological hinge modes can be clearly exhibited in $β$-CuI. We further extend the discussion to magnetic DSMs and show that the time-reversal symmetry breaking can gap out the surface bands and hence help to expose the hinge modes in the spectrum, which could be beneficial for the experimental detection of hinge modes.

cond-mat.mtrl-sci↗

arXiv2022

I4/mcm-Si$_{48}$: An Ideal Topological Nodal-Line Semimetal

Topological semimetals (TSMs) have attracted numerous attention due to their exotic physical properties and great application potentials. Silicon-based TMSs are of particularly importance because of their high abundance, nontoxicity and natural compatibility with current semiconductor industry. In this work, an ideal low-energy topological nodal-line semimetal (TNLSM) silicon (I4/mcm-Si$_{48}$) with a clean band crossing at Fermi level is screened from thousands of silicon allotropes by the transferable tight-binding and DFT-HSE calculations. The results of formation energy, phonon dispersion, ab initio molecular dynamics and elastic constants show that I4/mcm-Si48 possesses good stability and is more stable than several synthetized silicon structures. By analyzing the symmetry, it reveals that the topological nodal-line of I4/mcm-Si48 is protected by mirror symmetry and inversion, time-reversal and SU(2) spin-rotation symmetries, and the nearly flat drumhead-like surface spectrum is observed. Furthermore, I4/mcm-Si48 exhibits exotic photoelectric properties and the Dirac fermions with high Fermi velocity (3.4$\sim$4.36$\times$10$^5$ m/s) can be excited by low energy photons. Our study provides a promising topological nodal-line semimetal for fundamental research and potential practical applications in semiconductor-compatible high-speed photoelectric devices.

cond-mat.mtrl-sci↗

arXiv2021

Second-Order Real Nodal-Line Semimetal in Three-Dimensional Graphdiyne

Real topological phases featuring real Chern numbers and second-order boundary modes have been a focus of current research, but finding their material realization remains a challenge. Here, based on first-principles calculations and theoretical analysis, we reveal the already experimentally synthesized three-dimensional (3D) graphdiyne as the first realistic example of the recently proposed second-order real nodal-line semimetal. We show that the material hosts a pair of real nodal rings, each protected by two topological charges: a real Chern number and a 1D winding number. The two charges generate distinct topological boundary modes at distinct boundaries. The real Chern number leads to a pair of hinge Fermi arcs, whereas the winding number protects a double drumhead surface bands. We develop a low-energy model for 3D graphdiyne which captures the essential topological physics. Experimental aspects and possible topological transition to a 3D real Chern insulator phase are discussed.

cond-mat.mtrl-sci↗

arXiv2021

Multiple magnetism controlled topological states in EuAgAs

The interplay between magnetism and band topology is a focus of current research on magnetic topological systems. Based on first-principle calculations and symmetry analysis, we reveal multiple intriguing topological states can be realized in a single system EuAgAs, controlled by the magnetic ordering. The material is Dirac semimetal in the paramagnetic state, with a pair of accidental Dirac points. Under different magnetic configurations, the Dirac points can evolve into magnetic triply-degenerate points, magnetic linear and double Weyl points, or being gapped out and making the system a topological mirror semimetal characterized by mirror Chern numbers. The change in bulk topology is also manifested in the surface states, including the surface Fermi arcs and surface Dirac cones. In addition, the antiferromagnetic states also feature a nontrivial Z4 index, implying a higher order topology. These results deepen our understanding of magnetic topological states and provide new perspectives for spintronic applications.

cond-mat.mtrl-sci↗

arXiv2020

Kosterlitz-Thouless Melting of Magnetic Order in the Triangular Quantum Ising Material TmMgGaO$_4$

Frustrated magnets host the promises of material realizations of new paradigm of quantum matter, while direct comparison of unbiased model calculations with experimental measurements is still very challenging. Here, we design and implement a protocol of employing many-body computation methodologies for accurate model calculation -- both equilibrium and dynamical properties -- of a frustrated rare-earth magnet TmMgGaO$_4$ (TMGO), which perfectly explains the corresponding experimental findings. Our results confirm TMGO is an ideal realization of triangular-lattice Ising model with an intrinsic transverse field. The magnetic order of TMGO is predicted to melt through two successive Kosterlitz-Thouless (KT) phase transitions, with a floating KT phase in between. The dynamical spectra calculated suggest remnant images of a vanishing magnetic stripe order that represent vortex-antivortex pairs, resembling rotons in a superfluid helium film. TMGO therefore constitutes a rare quantum magnet for realizing KT physics and we further propose experimental detections of its intriguing properties.

cond-mat.str-el↗