arXiv subjects

Dao-Xin Yao

Publications and source records attributed to Dao-Xin Yao.

At least 37 records · Page 2Linked to original sources

arXiv2026

Pairing mechanism and superconductivity in pressurized La$_5$Ni$_3$O$_{11}$

The discovery of superconductivity (SC) with critical temperature $T_c$ above the boiling point of liquid nitrogen in pressurized La$_3$Ni$_2$O$_{7}$ has sparked a surge of exploration of high-$T_c$ superconductors in the Ruddlesden-Popper (RP) phase nickelates. More recently, the RP phase nicklate La$_5$Ni$_3$O$_{11}$, which hosts layered structure with alternating bilayer and single-layer NiO$_2$ planes, is reported to accommodate SC under pressure, exhibiting a dome-shaped pressure dependence with highest $T_c\approx 64$ K, capturing a lot of interests. Here, using density functional theory (DFT) and random phase approximation (RPA) calculations, we systematically study the electronic properties and superconducting mechanism of this material. Our DFT calculations yield a band structure including two nearly decoupled sets of sub-band structures, with one set originating from the bilayer subsystem and the other from the single-layer one. RPA-based analysis demonstrates that SC in this material occurs primarily within the bilayer subsystem exhibiting an $s^\pm$ wave pairing symmetry similar to that observed in pressurized La$_3$Ni$_2$O$_{7}$, while the single-layer subsystem mainly serves as a bridge facilitating the inter-bilayer phase coherence through the interlayer Josephson coupling (IJC). Since the IJC thus attained is extremely weak, it experiences a prominent enhancement under pressure, leading to the increase of the bulk $T_c$ with pressure initially. When the pressure is high enough, the $T_c$ gradually decreases due to the reduced density of states on the $γ$-pocket. In this way, the dome-shaped pressure dependence of $T_c$ observed experimentally is naturally understood.

cond-mat.supr-con↗

arXiv2026

Possible Liquid-Nitrogen-Temperature Superconductivity Driven by Perpendicular Electric Field in the Single-Bilayer Film of La$_3$Ni$_2$O$_7$ at Ambient Pressure

Recently, high-temperature superconductivity (HTSC) is found in the La$_3$Ni$_2$O$_7$/SrLaAlO$_4$ ultrathin film with critical temperature $T_c$ above the McMillan limit at ambient pressure (AP). It is eager to enhance $T_c$ of La$_3$Ni$_2$O$_7$ at AP. We propose that a perpendicular electric field strongly enhances $T_c$ in the single-bilayer film of La$_3$Ni$_2$O$_7$ at AP. Under electric field, the layer with lower potential energy will accept electrons flowing from the other layer to fill in the Ni-$3d_{x^2-y^2}$ orbitals, as the nearly half-filled Ni-$3d_{z^2}$ orbital cannot accommodate more electrons. With the enhancement of the filling fraction in the $3d_{x^2-y^2}$ orbitals in this layer, the interlayer $s$-wave pairing is suppressed, but the intralayer $d$-wave pairing in this layer is strongly enhanced. We numerically verify this idea and yield that an imposed voltage of about $0.1\sim0.2$ volt between layers is enough to realize liquid-nitrogen-temperature HTSC in this single bilayer at AP. Our results appeal for experimental verification.

cond-mat.supr-con↗

arXiv2026

3D Unconventional Superconductivity in Bulk LaO

Lanthanum-based compounds are cornerstones of superconductivity research, yet the La-5d orbitals typically remain empty spectator states far above the Fermi level (EF). While superconductivity has been induced in LaO up to 5.37 K in tensile epitaxy films, the intrinsic ground state of the bulk phase has remained controversial mostly due to synthetic challenges, with early reports suggesting a metallic nature. Here we report the high-pressure and high-temperature synthesis of pure bulk rock-salt LaO and unveil its intrinsic type-II superconductivity with a transition temperature (TC) of ~6 K at ambient pressure. The bulk TC is further enhanced to 6.9 K in La1-xYxO at x = 0.10, where Y doping leads to lattice contraction (chemical pressing) and a remarkable increase in electron carrier concentration. Strikingly, applying physical pressure further enhances the TC to a maximum of 12.7 K at 20 GPa, the highest TC in lanthanum monochalcogenides LaX (X = S, Se, Te, and O) to date. This pressure dependence is diametrically opposed to the behavior observed in films, and occurs despite a pressure-induced reduction in the density of states at EF - a trend that sharply contradicts the conventional phonon-mediated BCS mechanism. Our first-principles calculations reveal that compressive strain modifies the crystal field splitting to enhance La-5d/O-2p hybridization, fostering a three-dimensional multi-pocket Fermi surface favorable for spin/orbital fluctuation-mediated pairing. This work clarifies the intrinsic superconductivity of bulk LaO and provides a foundation for designing new rare-earth-based superconductors with higher TC

cond-mat.supr-con↗

arXiv2026

Spin angular momentum transfer in the Einstein-de Haas effect

We investigate spin angular momentum transfer in the Einstein-de Haas effect within prototypical magnetic crystals, focusing on its partition between phonons and rigid-body rotation. Using the Eckart frame to decouple local vibrations (phonons) from rigid-body rotation, we demonstrate that spin angular momentum is simultaneously transferred into both phonons and rigid-body rotation in an asymmetric way: rigid-body rotation acquires the dominant share of angular momentum, while phonons absorb most of the resulting kinetic energy. This divergent transfer of angular momentum and energy identifies phonons as direct and indispensable participants in the Einstein-de Haas dynamics. Furthermore, we find that pseudo-dipolar anisotropy and Dzyaloshinskii-Moriya interaction exert distinct control over the angular momentum transfer. Stronger pseudo-dipolar anisotropy increases the total amount of transferred angular momentum, whereas stronger Dzyaloshinskii-Moriya interaction accelerates the transfer rate and increases the proportion of phonon angular momentum. Our work clarifies the microscopic picture of the Einstein-de Haas effect and enables targeted angular-momentum control in magneto-mechanical devices.

cond-mat.mes-hall↗

arXiv2026

Higher-order Topological States in Chiral Split Magnons of Honeycomb Altermagnets

We theoretically explore higher-order topological magnons in collinear altermagnets, encompassing a dimensional hierarchy ranging from localized corner modes to propagating hinge excitations. By employing antiferromagnetic interlayer coupling in bosonic Bogoliubov-de Gennes Hamiltonian, our work reveals anisotropic surface states and spatially distributed hinge modes propagating along facet intersections. We track the adiabatic evolution of Wannier centers to identify the bulk-polarization with second-order topological magnon insulator, where various magnon spectra demonstrate symmetry-protected band structure beyond conventional topology. Leveraging the stability and propagative properties of hinge modes, these unconventional magnons demonstrate manipulability in atomic-scale modifications of termination. Our study integrate altermagnetism with higher-order topology, which advance magnon-based quantum computing processing energy-efficient integrated architectures and information transfer.

cond-mat.mes-hall↗

arXiv2026

Ground-state phase diagram of S = 1/2 Heisenberg model on 2D square-hexagon-octagon lattice

Using stochastic series expansion quantum Monte Carlo and density matrix renormalization group methods, we investigate the ground-state phase diagram of the $S=1/2$ Heisenberg model on the two-dimensional square-hexagon-octagon (SHO) lattice. The model incorporates nearest-neighbor interactions $J_1$ (intrahexagon interaction) and $J_2$ (interhexagon), as well as a selected third-neighbor interaction $J_3$ along the $x$ direction. We identify five distinct phases in the parameter regime $0<λ_1=J_2/J_1<4, 0<λ_2=J_3/J_1<4$: a Néel antiferromagentic phase, two dimer phases (orthogonal and ladder staggered dimers), a hexagon singlet phase, and notably a Haldane-like symmetry-protected topological (SPT) phase. The topological nature of the Haldane-like phase is confirmed by the degeneracy of the ground-state energy under open boundary conditions and the twofold degeneracy of the entanglement spectrum. Phase boundaries are accurately determined using finite-size scaling of the spin stiffness and Binder cumulant. Data collapse analysis reveals that all transitions from nonmagnetic phases to the antiferromagnetic phase belong to the three-dimensional $O(3)$ Heisenberg universality class. In addition, we investigate the robustness of the SPT phase to other interactions, such as those that could arise in experimental materials. Our work establishes a comprehensive theoretical framework for understanding magnetic and topological phases on the SHO lattice.

cond-mat.str-el↗

arXiv2026

Electronic structures and multi-orbital models of La$_3$Ni$_2$O$_7$ thin films at ambient pressure

The recent discovery of superconductivity with a transition temperature $T_c$ exceeding 40 K in La$_3$Ni$_2$O$_7$ and (La,Pr)$_{3}$Ni$_2$O$_7$ thin films at ambient pressure marks a significant breakthrough in the field of nickelate superconductors. Using density functional theory (DFT), we propose a double-stacked two-orbital effective model for La$_3$Ni$_2$O$_7$ thin film based on the Ni$-e_g$ orbitals. Our analysis of the Fermi surface reveals three electron pockets ($α,α^{\prime},β$) and two hole pockets ($γ,γ^{\prime}$), where the additional $α^{\prime}$ and $γ^{\prime}$ pockets arise from inter-stack interactions. Furthermore, we introduce a high-energy model that incorporates O$-p$ orbitals to facilitate future studies. Calculations of spin susceptibility within the random phase approximation (RPA) indicate that magnetic correlations are enhanced by nesting of the $γ$ pocket, which is predominantly derived from the Ni$-d_{z^2}$ orbital. Our results provide a theoretical foundation for understanding the electronic and magnetic properties of La$_3$Ni$_2$O$_7$ thin films.

cond-mat.supr-con↗

arXiv2026

Electronic structures and superconductivity in Nd-doped La$_3$Ni$_2$O$_7$

The recent discovery of high-$T_c$ superconductivity in Ruddlesden-Popper (RP) nickelates has motivated extensive efforts to explore higher $T_c$ superconductors. Here, we systematically investigate Nd-doped La$_3$Ni$_2$O$_7$ using density functional theory (DFT) and renormalized mean-field theory (RMFT). DFT calculations reveal that both the lattice constants and interlayer spacing decrease upon Nd substitution, similar to the effect of physical pressure. However, the in-plane Ni-O-Ni bond angle evolves non-monotonically with doping, increasing to a maximum at 70% ($\sim$ 2/3) Nd doping level and then falling sharply at 80%, which leads to a reduction in orbital overlap. Moreover, Nd doping has a more pronounced effect on the Ni-$d{_{z^2}}$ orbital, demonstrating an orbital-dependent effect of rare-earth substitution. Through the bilayer two-orbital $t-J$ model, RMFT analysis further shows an $s\pm$-wave pairing symmetry, with $T_c$ rising to a maximum at about 70% Nd substitution before declining, in agreement with the transport measurements. The variation in $T_c$ can be traced to the competition between continuously enhanced interlayer superexchange coupling $J_\perp^z$ and a gradual decrease in particle density. These results highlight the delicate interplay among structural tuning, orbital hybridization, and superconductivity, providing important clues to design higher-$T_c$ RP nickelate superconductors.

cond-mat.supr-con↗

arXiv2025

Theoretical study on the electronic properties and multiorbital models of La$_3$Ni$_2$O$_7$ thin films on SrLaAlO$_4$ (001)

The realization of ambient-pressure superconductivity in La$_3$Ni$_2$O$_7$ thin films raises a fundamental question: is the metallic ground state driven by lattice strain or interfacial charge reconstruction? Using fully self-consistent DFT+$U$ calculations on La$_3$Ni$_2$O$_7$/SrLaAlO$_4$ heterostructures, we identify that intrinsic hole doping via interfacial Sr interdiffusion is the decisive factor in stabilizing the metallic state. Our 1-unit-cell model accurately reproduces the ARPES-observed Fermi surface, particularly the critical Ni-$d_{z^2}$ derived $γ$ hole pocket, which originates exclusively from the interface-proximal bilayer. Furthermore, comparative tight-binding analysis suggests that the reduced superconducting transition temperature ($T_c$) in thin films stems from the synergistic suppression of the electronic density of states (DOS) and vertical superexchange coupling ($J \perp Z$). These findings highlight that interface engineering plays a critical role beyond simple strain imposition in modulating nickelate orbital physics.

cond-mat.supr-con↗

arXiv2025

Evolution of Correlated Electrons in ${\rm La_3Ni_2O_7}$ at Ambient Pressure: a Study of Double-Counting Effect

We employ cluster extension of dynamical mean-field theory (CDMFT) to systematically investigate the impact of double counting corrections on the correlated electronic structure of ${\rm La_3Ni_2O_7}$ under ambient pressure. By adjusting double-counting parameters, while maintaining a fixed Fermi surface, we observe a pronounced orbital-selective density of states change: the $d_{z^2}$ orbital undergoes significant variation near the Fermi level with increasing $E_{dc}^z$, while the $d_{x^2-y^2}$ orbital remains essentially unchanged throughout the entire range. Analysis of renormalization factor show the monotonic dependence with double counting in both $d_{z^2}$ and $d_{x^2-y^2}$ orbital, and it also identifies an optimal double counting window in $d_{z^2}$ orbital aligns with experimental values. We also find the interlayer Matsubara self energy exhibits non-monotonic dependence on $E_{dc}^z$, deviating from theoretical predictions. This anomaly is attributed to the metallization of oxygen-bridged pathways, which disrupts the prerequisite for charge transfer via apical oxygen. Our results establish $E_{dc}$ as a critical control parameter for correlated electronic structure in ${\rm La_3Ni_2O_7}$ and provide a computational framework for resolving orbital-dependent correlation effects in layered materials.

cond-mat.supr-con↗

arXiv2025

Superexchanges and Charge Transfer in the La$_3$Ni$_2$O$_7$ Thin Films

The recent discovery of ambient-pressure superconductivity with $T_c$ above 40 K in La$_3$Ni$_2$O$_7$ thin films represents a significant advance in the field of nickelate superconductor. Motivated by the experimental reports, here we study an 11-band $d-p$ Hubbard model with tight-binding parameters derived from \textit{ab initio} calculations, using large scale determinant quantum Monte Carlo and cellular dynamical mean-field theory. Our results reveal that the major superexchange couplings in La$_3$Ni$_2$O$_7$ thin films can be substantially weaker than in the bulk material at 29.5 Gpa. Specifically, the out-of-plane antiferromagnetic correlation between Ni$-d_{3z^2-r^2}$ orbitals is reduced by about 27\% in film, while the in-plane magnetic correlations remain largely unaffected. We evaluate the corresponding antiferromagnetic coupling constants, $J_{\perp}$ and $J_{\parallel}$ using perturbation theory. With regard to charge transfer properties, we find that the biaxial compression in films reduces charge transfer gap. We also resolve the orbital distribution of doped holes and electrons among the in-plane (Ni$-d_{x^2-y^2}$ and O$-p_x/p_y$) and the out-of-plane (Ni$-d_{3z^2-r^2}$ and O$-p_z$) orbitals, uncovering a pronounced particle-hole asymmetry. Theses findings lay a groundwork for the study of low-energy $t-J$ model of La$_3$Ni$_2$O$_7$ films and provide key insights into the understanding of physical distinctions between the film and bulk bilayer nickelates.

cond-mat.supr-con↗

arXiv2025

Superconductivity of bilayer two-orbital Hubbard model for La$_{3}$Ni$_{2}$O$_{7}$ under high pressure

By combining density functional theory (DFT) and density matrix renormalization group calculations, we investigate the unusual pressure dependence of superconducting transition temperature ($T_c$) in the nickelate superconductor La$_{3}$Ni$_{2}$O$_{7}$. Using the hopping integrals and on-site potentials obtained by fitting the DFT band structures, we map a quantum phase diagram of a bilayer two-orbital Hubbard model with increasing pressure in a ladder geometry, which has an intermediate Hubbard repulsion and a Hund's coupling. Near $3/8$ filling, we find a strong spin density wave order, which at $3/8$ filling shows a real-space spin pattern similar to the spin-charge stripe order along a lattice direction. At $21/64$ filling, we find a superconducting phase with interlayer superconductivity (SC) in both the $d_{z^2}$ and $d_{x^2-y^2}$ orbitals, as well as in-plane SC in the $d_{z^2}$ orbital. Intriguingly, the SC is weakened with increasing pressure and transits to a Luttinger liquid above $80$ GPa, which qualitatively agrees with the experimental observations of decreasing $T_c$ with increasing pressure and a transition to Fermi liquid above $80$ GPa in La$_{3}$Ni$_{2}$O$_{7}$. Through a comparative study, we further show that the ratio of interaction to hopping integral, which reduces moderately with increasing pressure, may play a dominant role in the weakening of SC. Our results of this experimentally relevant model not only find a robust SC through suppressing the competing spin density wave order, but also give new insight into the unusual pressure dependence of SC in La$_{3}$Ni$_{2}$O$_{7}$.

cond-mat.supr-con↗

arXiv2025

Dirac points and Weyl phase in a honeycomb altermagnet

We present unconventional nodal crossings in a two-dimensional (2D) collinear altermagnet, which are enforced by crystal symmetries to lock spin polarization and valley degrees of freedom. The altermagnetism generate nonrelativistic spin-splitting in honeycomb antiferromagnets, guaranteeing novel band degeneracies between bands sharing identical spin configurations yet different sublattices. Inspired by the $XPS_{3}$ (X=Mn, Fe, Ni) materials, we demonstrate distinctive Berry curvature distributions concentrating intensely at Weyl nodes, which further generalize the locking between valleys and Berry curvature. Topological phase transitions are characterized by the high Chern numbers preserving the non-intersecting flows of Wannier centers over occupied bands, where degeneracy lifting contributes to unconventional spin textures to induce the valley Hall effect. Our results yield unique topological nodes via leveraging the crystal symmetry constraints with the intrinsic time-reversal symmetry breaking, where corresponding topological responses enable the potential of advancing spintronics. Our results yield unique topological nodes without the spin-orbit coupling (SOC) achieved by combining crystal symmetry constraints with inherent time-reversal symmetry breaking, whose associated topological responses enable promising applications in spintronics.

cond-mat.mes-hall↗

arXiv2025

Multimagnon and multispinon $L_3$-edge RIXS spectra of an effective $\tilde{J}_1-\tilde{J}_2-\tilde{J}_3$ square lattice Heisenberg model

We investigate the multimagnon and the multispinon $L_3$-edge resonant inelastic x-ray scattering (RIXS) spectra of a spin-1/2 effective $\tilde{J}_1-\tilde{J}_2-\tilde{J}_3$ square lattice Heisenberg model in its Néel ordered phase. Motivated by the observation of satellite intensity peaks above the single magnon dispersion in the $L$-edge RIXS spectrum, we propose a resonating valence bond (RVB) inspired RIXS mechanism that incorporates the local site ultrashort core-hole lifetime (UCL) expansion. We compute the multimagnon and the multispinon excitations using $\mathcal{O}(1/S)$ interacting spin wave theory and Schwinger boson mean-field theory (SBMFT) formalism, respectively. We treat the x-ray scattering process up to second order in the UCL expansion. Our calculations of two-magnon, bimagnon, and three-magnon RIXS intensities reveal that interacting spin wave theory fails to fully capture all the quantum correlations in the antiferromagnetic ordered phase. However utilizing the SBMFT framework, with a ground state that combines Néel order and fluctuating RVB components, we demonstrate that a RIXS bond-flipping mechanism provides an alternative deeper physical explanation of the satellite intensities. Specifically, we find that the spin correlation spectra predicted by the fluctuating RVB mechanism aligns with higher order UCL expansion results. We further show that the satellite intensity above the single-magnon mode can originate both from a one-to-three-magnon hybridization vertex process and from condensed spinons exhibiting Higgs mechanism. These features reflect the interplay of quantum fluctuation, entanglement, and gauge interaction effects of quantum magnetism probed by RIXS.

cond-mat.str-el↗

arXiv2025

Mott Glass and Criticality in a S=1/2 Bilayer Heisenberg Model with Interlayer Bond Dilution

We employ the stochastic series expansion quantum Monte Carlo (SSE-QMC) method to investigate the $S = 1/2$ antiferromagnetic Heisenberg model on a bilayer square lattice with diluted interlayer couplings. Both regular and random dilution patterns are considered. In systems with regular dilution, tuning the interlayer interaction drives a quantum phase transition from a Néel-ordered phase to a quantum disordered phase, consistent with the $O(3)$ universality class. In contrast, random dilution gives rise to a two-step transition: from the Néel phase to an intermediate Mott glass (MG) phase, followed by a transition to the quantum disordered phase. Within the MG phase, the uniform magnetic susceptibility exhibits a stretched-exponential temperature dependence $χ_u \sim \exp(-b/T^α)$, $0 < α< 1$. At the Néel-to-glass transition, quenched disorder modifies the critical exponents in a manner consistent with the Harris criterion. These findings provide new insights into disorder-driven quantum phase transitions and the emergence of glassy phases in diluted bilayer quantum magnets.

cond-mat.str-el↗

arXiv2025

Electric Field Induced Superconductivity in Bilayer Octagraphene

We investigate the energy bands, magnetism, and superconductivity of bilayer octagraphene with A-A stacking under a perpendicular electric field. A tight-binding model is used to analyze the band structure of the system. The doubling of the unit cell results in each band of the single layer splitting into two. We find that applying a perpendicular electric field increases the band splitting. As the electric field strength increases, the nesting of the Fermi Surface(FS) weakens, eventually disrupting the antiferromagnetic order and bilayer octagraphene exhibits superconductivity. Spin fluctuations can induce unconventional superconductivity with s+--wave pairing. Applying a perpendicular electric field to bilayer octagraphene parent weakens the nesting of the FS, ultimately killing the spin-density-wave (SDW) ordered state and transitioning it into the superconducting state, whichworks as a doping effect. We use the random-phase approximation approach to obtain the pairing eigenvalues and pairing symmetries of the perpendicular electric field-tuned bilayer octagraphene in the weak coupling limit. By tuning the strength of the perpendicular electric field, the critical interaction strength for SDW order can be modified, which in turn may promote the emergence of unconventional superconductivity.

cond-mat.supr-con↗

arXiv2025

Magnetic excitations of a trilayer antiferromagnetic Heisenberg model

We investigate the squared sublattice magnetizations and magnetic excitations of a $S=1/2$ trilayer antiferromagnetic Heisenberg model with interlayer interaction $J_{\bot}$ and intralayer interaction $J_{//}$ by employing stochastic series expansion quantum Monte Carlo (SSE-QMC) and stochastic analytic continuation (SAC) methods. Compared with the bilayer model, the trilayer model has one inner layer and two outer layers. The change in its symmetry can lead to special magnetic excitations. Our study reveals that the maximum of the magnetization of the outer sublattice corresponds to smaller ratio parameter $g={J_{//}}/{J_{\bot}}$, a finding that is verified using the finite-size extrapolation. As $g$ decreases, the excitation spectra gradually evolve from a degenerate magnon mode with continua to low-energy and high-energy branches. Particularly when $g$ is small enough, like $0.02$, the high-energy spectrum further splits into characteristic doublon ($\approx J_{\bot}$) and quarton ($\approx 1.5 J_{\bot}$) spectral bands. Moreover, the accuracy of the magnetic excitations is confirmed through the SpinW software package and the dispersion relations derived through the linear spin wave theory. Our results provide an important reference for experiments, which can be directly compared with experimental data from inelastic neutron scattering results to verify and guide the accuracy of experimental detection.

cond-mat.str-el↗

arXiv2025

Magnetization-resolved density of states and quasi-first order transition in the two-dimensional random bond Ising model: an entropic sampling study

Systems with quenched disorder possess complex energy landscapes that are challenging to explore under the conventional Monte Carlo method. In this work, we implement an efficient entropy sampling scheme for accurate computation of the entropy function in low-energy regions. The method is applied to the two-dimensional $\pm J$ random-bond Ising model, where frustration is controlled by the fraction $p$ of ferromagnetic bonds. We investigate the low-temperature paramagnetic--ferromagnetic phase boundary below the multicritical point at $T_N = 0.9530(4)$, $P_N = 0.89078(8)$, as well as the zero-temperature ferromagnetic--spin-glass transition. Finite-size scaling analysis reveals that the phase boundary for $T < T_N$ exhibits reentrant behavior. By analyzing the evolution of the magnetization-resolved density of states $g(E, M)$ and ground-state spin configurations against increasing frustration, we provide strong evidence that the zero-temperature transition is quasi-first order. Finite-size scaling conducted on the spin-glass side supports the validity of $β= 0$, with a correlation length exponent $ν= 1.50(8)$. Our results provide new insights into the nature of the ferromagnetic-to-spin-glass phase transition in an extensively degenerate ground state.

cond-mat.dis-nn↗