arXiv subjects

Dao-Xin Yao

Publications and source records attributed to Dao-Xin Yao.

At least 109 records · Page 6Linked to original sources

arXiv2022

Ta4CoSi: a Tantalum-rich superconductor with a honeycomb network structure

The crystal structure of solid-state materials with unique lattices is considered one of the main factors determining physical properties, including superconductivity. Materials with honeycomb lattices have inspired intense research interest for their novel properties. A previously unknown compound, Ta4CoSi, are discussed herein and its crystal structure and superconducting properties. It crystallizes in a CuAl2-type structure (space group P4/mcm, No. 124) with the lattice parameters a = b = 6.17755(7)Å and c = 4.98443(8) Å, featuring honeycomb networks of Ta-Ta in (110) plane. Superconductivity is observed below the critical temperature of 2.45 K, while lower and upper critical magnetic fields are 9.86 mT and 0.84 T, respectively. Experiments and theoretical calculations show that the honeycomb lattices significantly influence the superconducting properties. This material may thus provide a new platform for investigating the exotic superconductivity of honeycomb networks.

cond-mat.supr-con↗

arXiv2022

In-plane strain tuning multiferroicity in monolayer van der Waals NiI$_{2}$

Multiferroic order with the engineered levels of strain in monolayer NiI$_{2}$ is explored based on density functional theory calculations and Monte Carlo simulations. Through the investigation of strain-free monolayer NiI$_{2}$, we find that the first nearest neighbor and third nearest neighbor exchange interactions play an essential role in the formation of its magnetic phase diagrams. The competition of these interactions induces magnetic frustration, leading to the formation of proper-screw helimagnetic ground state. We further show that these conclusions drawing from the strain-free monolayer can be well generalized to the cases within our engineered range of strains. Notably, our calculations show that with 6% tensile strain on the $a$-axis and 8% compressive strain on the $b$-axis, the Néel temperature $T_N$ can be significantly enhanced to 101 K, about 5 times larger than that of the strain-free one. The strength of spontaneous electric polarizations can also be more than doubled under 8% uniform compressive strain on both axis. Our work suggests that strain is a promising way to tune multiferroic orders in the monolayer NiI$_{2}$, with the potential to signicantly promote its transition temperatures and electric polarizations, therefore broaden the prospect of its applications in spintronics devices.

cond-mat.mtrl-sci↗

arXiv2022

Stronger quantum fluctuation with larger spins: Emergent magnetism in the pressurized high-temperature superconductor FeSe

A counter-intuitive enhancement of quantum fluctuation with larger spins, together with a few novel physical phenomena, is discovered in studying the recently observed emergent magnetism in high-temperature superconductor FeSe under pressure. Starting with experimental crystalline structure from our high-pressure X-ray refinement, we analyze theoretically the stability of the magnetically ordered state with a realistic spin-fermion model. We find surprisingly that in comparison with the magnetically ordered Fe-pnictides, the larger spins in FeSe suffer even stronger long-range quantum fluctuation that diminishes their ordering at ambient pressure. This "fail-to-order" quantum spin liquid state then develops into an ordered state above 1GPa due to weakened fluctuation accompanying the reduction of anion height and carrier density. The ordering further benefits from the ferro-orbital order and shows the observed enhancement around 1GPa. We further clarify the controversial nature of magnetism and its interplay with nematicity in FeSe in the same unified picture for all Fe-based superconductors. In addition, the versatile itinerant carriers produce interesting correlated metal behavior in a large region of phase space. Our study establishes a generic exceptional paradigm of stronger quantum fluctuation with larger spins that complements the standard knowledge of insulating magnetism.

cond-mat.str-el↗

arXiv2022

(Fe$_{1-x}$Ni$_{x}$)$_{5}$GeTe$_{2}$: an antiferromagnetic triangular Ising lattice with itinerant magnetism

Based on first-principles calculations, an antiferromagnetic Ising model on a triangular lattice has been proposed to interpret the order of Fe$(1)$-Ge pairs and the formation of $\sqrt{3}$ $\times $ $\sqrt{3}$ superstructures in the Fe$_5$GeTe$_2$ (F5GT), as well as to predict the existence of similar superstructures in Ni doped F5GT (Ni-F5GT). Our study suggests that F5GT systems may be considered as a structural realization of the well known antiferromagnetic Ising model on a triangular lattice. Based on the superstructures, a Heisenberg-Landau Hamiltonian, taking into account both Heisenberg interactions and longitudinal spin fluctuations, is implemented to describe magnetism in both F5GT and Ni-F5GT. We unveil that frustrated magnetic interactions associated with Fe(1), tuned by a tiny Ni doping ($x \leq 0.2 $), is responsible for the experimentally observed enhancement of the $T_c$ to 478 K in Ni-F5GT. Our calculations show that at low doping levels, monolayer Ni-F5GT has almost the same magnetic phase diagram as that of the bulk, which indicates a pervasive beyond room temperature ferromagnetism in this Ni doped two-dimensional system.

cond-mat.mtrl-sci↗

arXiv2022

Phase diagram and magnetic excitations of $J_1$-$J_3$ Heisenberg model on the square lattice

We study the phase diagram and the dynamical spin structure factor of the spin-1/2 J1-J3 Heisenberg model on the square lattice using density matrix renormalization group, exact diagonalization (ED), and cluster perturbation theory (CPT). By extrapolating the order parameters and studying the level crossings of the low-lying energy and entanglement spectra, we obtain the phase diagram of this model and identify a narrow region of quantum spin liquid (QSL) phase followed by a plaquette valence-bond solid (PVBS) state in the intermediate region, whose nature has been controversial for many years. More importantly, we use CPT and ED to study the dynamical spin structure factor in the QSL and the PVBS phase. In the QSL phase, the high-energy magnon mode completely turns into some dispersive weak excitations around the X and M points. For the PVBS phase, the low-energy spectrum is characterized by a gapped triplet excitation, and at the high energy, we find another branch of dispersive excitation with broad continua, which is unlike the plaquette phase in the 2x2 checkerboard model. In the latter case, the second branch of excitation is nearly flat due to the weak effective interactions between the local excitations of the plaquettes. And in the J1-J3 Heisenberg model, the uniform interactions and the spontaneously translational symmetry breaking of the PVBS phase make the difference in the excitation spectra.

cond-mat.str-el↗

arXiv2022

Chern insulators and high Curie temperature Dirac half-metal in two-dimensional metal-organic frameworks

Two-dimensional (2D) magnetic materials with nontrivial topological states have drawn considerable attention recently. Among them, 2D metal-organic frameworks (MOFs) are standing out due to their advantages, such as the easy synthesis in practice and less sensitivity to oxidation that are distinctly different from inorganic materials. By means of density-functional theory calculations, we systematically investigate the electronic and topological properties of a class of 2D MOFs X(C21H15N3) (X = transition metal element from 3d to 5d). Excitingly, we find that X(C21H15N3) (X = Ti, Zr, Ag, Au) are Chern insulators with sizable band gaps (~7.1 meV). By studying a four-band effective model, it is revealed that the Chern insulator phase in X(C21H15N3) (X = Ti, Zr, Ag, Au) is caused cooperatively by the band inversion of the p orbitals of the C21H15N3 molecule and the intrinsic ferromagnetism of X(C21H15N3). Additionally, Mn(C21H15N3) is a Dirac half-metal ferromagnet with a high Curie temperature up to 156 K. Our work demonstrates that 2D MOFs X(C21H15N3) are good platforms for realizing Quantum anomalous Hall effect and designing novel spintronic devices based on half-metals with high-speed and long-distance spin transport.

cond-mat.mtrl-sci↗

arXiv2022

\textit{Ab initio} study on spin fluctuations of itinerant kagome magnet FeSn

Kagome antiferromagnetic metal FeSn has become an attracting platform for the exploration of novel electronic states, such as topological Dirac states and the formation of flat bands by localized electrons. Apart from the electronic properties, Dirac magnons and flat magnon bands have also been proposed by applying simplified Heisenberg models to kagome magnetic systems.Inelastic neutron scattering studies on FeSn found well defined magnon dispersions at low energies,but magnons at high energies are strongly dampled, which can not be explained by localized spin models. In this paper, we utilize both linear spin wave theory and time-dependent density functional perturbation theory to investigate spin fluctuations of FeSn. Through the comparison of calculated spin wave spectra and Stoner continuum, we explicitly show that the damping of magnons at high energies are due to the Landau damping, and the appearance of high energy optical-magnon like branches at the M and K point are resulted by relatively low Stoner excitation intensity at those regions.

cond-mat.mtrl-sci↗

arXiv2022

A semiclassical approach to surface Fermi arcs in Weyl semimetals

We present a semiclassical explanation for the morphology of the surface Fermi arcs of Weyl semimetals. Viewing the surface states as a two-dimensional Fermi gas subject to band bending and Berry curvatures, we show that it is the non-parallelism between the velocity and the momentum that gives rise to the spiral structure of Fermi arcs. We map out the Fermi arcs from the velocity field for a single Weyl point and a lattice with two Weyl points. We also investigate the surface magnetoplasma of Dirac semimetals in a magnetic field, and find that the drift motion, the chiral magnetic effect and the Imbert-Fedorov shift are all involved in the formation of surface Fermi arcs. Our work not only provides an insightful perspective on the surface Fermi arcs and a practical way to find the surface dispersion, but also paves the way for the study of other physical properties of the surface states of topological semimetals, such as transport properties and orbital magnetization, using semiclassical methods.

cond-mat.mes-hall↗

arXiv2022

Exchange field enhanced upper critical field of the superconductivity in compressed antiferromagnetic EuTe2

We report high pressure studies on the C-type antiferromagnetic semiconductor EuTe2 up to 36.0 GPa. A structural transition from the I4/mcm to C2/m space group is identified at ~16 GPa. Superconductivity is discovered above ~5 GPa in both the I4/mcm and C2/m space groups. In the low-pressure phase (< 16 GPa), the antiferromagnetic transition temperature is enhanced with increasing pressure due to the enhanced magnetic exchange interactions. Magnetoresistance measurements indicate an interplay between the local moments of Eu2+ and the conduction electrons of Te 5p orbits. The upper critical field of the superconductivity is well above the Pauli limit. Across the structural transition to the high-pressure phase (> 16 GPa), EuTe2 becomes nonmagnetic and the superconducting transition temperature evolves smoothly with the upper critical field below the Pauli limit. Therefore, the high upper critical field of EuTe2 in the low-pressure phase is due to the exchange field compensation effect of the Eu magnetic order and the superconductivity in both structures may arise in the framework of the BCS theory.

cond-mat.supr-con↗

arXiv2022

An effective curved space-time geometric theory of generic twist angle graphene with application to a rotating bilayer configuration

We propose a new kind of geometric effective theory based on curved space-time single valley Dirac theory with spin connection for twisted bilayer graphene under generic twist angle. This model can reproduce the nearly flat bands with particle-hole symmetry around the first magic angle. The band width is near the former results given by Bistritzer-MacDonald model or density matrix renormalization group. Even more, such geometric formalism allows one to predict the properties of rotating bilayer graphene which cannot be accessed by former theories. As an example, we investigate the Bott index of a rotating bilayer graphene. We relate this to the two-dimensional Thouless pump with quantized charge pumping during one driving period which could be verified by transport measurement.

cond-mat.mes-hall↗

arXiv2022

Single crystal growth and superconductivity in RbNi$_2$Se$_2$

We report the synthesis and characterization of RbNi$_2$Se$_2$, an analog of the iron chalcogenide superconductor Rb$_x$Fe$_2$Se$_2$, via transport, angle resolved photoemission spectroscopy, and density functional theory calculations. A superconducting transition at $T_{c}$ = 1.20 K is identified. In normal state, RbNi$_2$Se$_2$ shows paramagnetic and Fermi liquid behaviors. A large Sommerfeld coefficient yields a heavy effective electron mass of $m^{*}\approx6m_{e}$. In the superconducting state, zero-field electronic specific-heat data $C_{es}$ can be described by a two-gap BCS model, indicating that RbNi$_2$Se$_2$ is a multi-gap superconductor. Our density functional theory calculations and angle resolved photoemission spectroscopy measurements demonstrate that RbNi$_2$Se$_2$ exhibits relatively weak correlations and multi-band characteristics, consistent with the multi-gap superconductivity.

cond-mat.supr-con↗

arXiv2022

Fragile topological phase on the triangular kagome lattice and its bulk-boundary correspondence

We predict and examine various topological states on a two-dimensional (2D) triangular kagome lattice (TKL) using the tight-binding (TB) models and theory of topological quantum chemistry (TQC). Firstly, on the basis of TQC, we diagnose band structures with fragile topology and calculate Wilson-loop spectra and Hofstadter butterfly spectra to confirm their non-trivial nature. Secondly, we examine the bulk-boundary correspondence and find that an obstructed-atomic-limit (OAL) insulator hosts fractional corner states without being accompanied by fragile topological band structures, which implies that the presence of OALs and corner states is not a sufficient condition to fragile topology. Last but not least, we predict a topological phase transition from a second-order topological phase to a first-order topological phase that can be realized in the TKL under the action of a magnetic field.

cond-mat.mes-hall↗

arXiv2022

Ground States and Dynamical Properties of $S>1/2$ Quantum Heisenberg Model on the 1/5-Depleted Square Lattice

We study the $S>1/2$ antiferromagnetic Heisenberg model on the 1/5-depleted square lattice as a function of the ratio of the intra-plaquette coupling to the inter-plaquette coupling. Using stochastic series expansion quantum Monte Carlo simulations, we numerically identify three quantum phases, including the dimer phase, Néel phase and plaquette valence bond solid phase. We also obtain the accurate quantum critical points that belong to the O(3) universality class using the large-scale finite-size scaling. Most importantly, we study the dynamic spin structure factors of different phases, which can be measured by inelastic neutron scattering experiments. The low-energy excitations can be explained as triplons in the dimer phase and plaquette valence bond solid phase. While in the Néel phase, the more prominent magnon mode can be found as the spin magnitude increases. Furthermore, we find a broader continuum at smaller $S$, which may be the dynamical signature of nearly deconfined spinon excitations.

cond-mat.str-el↗

arXiv2022

Effect of iron vacancies on the magnetic order and spin dynamics of the spin ladder BaFe$_{2-δ}$S$_{1.5}$Se$_{1.5}$

Quasi-one-dimensional iron chalcogenides possess various magnetic states depending on the lattice distortion, electronic correlations, and presence of defects. We present neutron diffraction and inelastic neutron scattering experiments on the spin ladder compound BaFe$_{2-δ}$S$_{1.5}$Se$_{1.5}$ with $\sim$6% iron vacancies. The data reveal that long-range magnetic order is absent, while the characteristic magnetic excitations that correspond to both the stripe- and block-type antiferromagnetic correlations are observed. First-principles calculations support the existence of both stripe and block-type antiferromagnetic short-range order in the experimental sample. The disappearance of long-range magnetic order may be due to the competition between these two magnetic orders, which is greatly enhanced for a certain concentration of iron vacancies, which we calculate to be about 6%, consistent with the measured iron vacancy concentration. Our results highlight how iron vacancies in the iron-based spin ladder system strongly influence the magnetic ground state.

cond-mat.supr-con↗

arXiv2022

Origin of the Type-II Weyl state in topological antiferromagnetic YbMnBi2

Recently, the topological nature of an antiferromagnet YbMnBi2 has been controversial. YbMnBi2 is regarded as a candidate of Type-II Weyl semimetals with magnetic moments of Mn atoms canting about 10° in some studies but as a Dirac semimetal without canting in others. By means of systematical density functional theory calculations, we show the perfect YbMnBi2 bulk has a collinear antiferromagnetic ordering and, naturally, it is a Dirac semimetal. Considering the vital role of magnetic moment canting in generating the Type-II Weyl state, we artificially cant the magnetic moments of Mn atoms and find that YbMnBi2 enters into the Type-II Weyl state from about 2°. Inspired by this and taking into account the possible defects in experiments, we suggest that Bi vacancies in Mn-Bi-Mn bonds, which produce sizable Dzyaloshinskii-Moriya interactions and thereby cant the magnetic moments of Mn atoms, can tune the topological nature of YbMnBi2 from Dirac semimetals to Type-II Weyl semimetals. Our work unveils the possible underlying mechanism for the Type-II Weyl state in YbMnBi2, providing insights into the Weyl state in other magnetic topological materials.

cond-mat.mtrl-sci↗

arXiv2022

Interplay between Charge-Density-Wave, Superconductivity, and Ferromagnetism in CuIr2-xCrxTe4 Chalcogenides

We report the crystal structure, charge-density-wave (CDW), superconductivity (SC), and ferromagnetism (FM) in CuIr2-xCrxTe4 chalcogenides. Powder x-ray diffraction (PXRD) results reveal that CuIr2-xCrxTe4 series are distinguished between two structural types and three different regions: (i) layered trigonal structure region, (ii) mixed phase regions, (iii) spinel structure region. Besides, Cr substitution for Ir site results in rich physical properties including the collapse of CDW, the formation of dome-shaped like SC, and the emergence of magnetism. Cr doping slightly elevates the superconducting critical temperature (Tsc) to its highest Tsc = 2.9 K around x = 0.06. As x increases from 0.3 to 0.4, the ferromagnetic Curie temperature (Tc) increases from 175 to 260 K. However, the Tc remains unchanged in the spinel range from 1.9 to 2. This finding provides a comprehensive material platform for investigating the interplay between CDW, SC, and FM multipartite quantum states.

cond-mat.supr-con↗

arXiv2022

Bulk and edge dynamics of a 2D Affleck-Kennedy-Lieb-Tasaki model

We study the dynamical properties of both bulk and edge spins of a two-dimensional Affleck-Kennedy-Lieb-Tasaki (AKLT) model mainly by using the stochastic series expansion quantum Monte Carlo method with stochastic analytic continuation. In the deep AKLT phase, we obtain a spin spectrum with flat band, which is a strong evidence for a localized state. Through the spectrum analysis, we see a clear continuous phase transition from the AKLT phase to the Néel phase in the model, and the energy gap becomes closed at the corresponding momentum point. In comparison with linear spin-wave theory, the differences show that there are strong interactions among magnons at high energies. With open boundary condition, the gap of edge spins in the AKLT phase closes at both the $Γ$ point and the $π$ point interestingly to emerge into a flat-band-like Luttinger liquid phase, which can be explained by symmetry and perturbation approximation. This paper helps us to better understand the completely different dynamical behaviors of bulk and edge spins in the symmetry protected topological phase.

cond-mat.str-el↗

arXiv2022

Fractional and composite excitations of antiferromagnetic quantum spin trimer chains

Using quantum Monte Carlo, exact diagonalization and perturbation theory, we study the spectrum of the $S=1/2$ antiferromagnetic Heisenberg trimer chain by varying the ratio $g=J_2/J_1$ of the intertrimer and intratrimer coupling strengths. The doublet ground states of trimers form effective interacting $S=1/2$ degrees of freedom described by a Heisenberg chain. Therefore, the conventional two-spinon continuum of width $\propto J_1$ when $g=1$ evolves into to a similar continuum of width $\propto J_2$ when $g\to 0$. The intermediate-energy and high-energy modes are termed \emph{doublons} and \emph{quartons} which fractionalize with increasing $g$ to form the conventional spinon continuum. In particular, at $g \approx 0.716$, the gap between the low-energy spinon branch and the high-energy band with mixed doublons, quartons, and spinons closes. These features should be observable in inelastic neutron scattering experiments if a quasi-one-dimensional quantum magnet with the linear trimer structure and $J_2<J_1$ can be identified. Our results may open a window for exploring the high-energy fractional excitations.

cond-mat.str-el↗