arXiv subjects

Jian-Xin Zhu

Publications and source records attributed to Jian-Xin Zhu.

At least 37 records · Page 2Linked to original sources

arXiv2025

Variational Quantum Simulations of a Two-Dimensional Frustrated Transverse-Field Ising Model on a Trapped-Ion Quantum Computer

Quantum computers are an ideal platform to study the ground state properties of strongly correlated systems due to the limitation of classical computing techniques particularly for systems exhibiting quantum phase transitions. While the error rates of Noisy Intermediate-Scale Quantum (NISQ) computers are still high, simulating strongly correlated systems on such devices and extracting information of possible phases may be within reach. The frustrated transverse-field Ising model (TFIM) is such a system with multiple ordered magnetic phases. In this study, we simulate a two-dimensional frustrated TFIM with next-nearest-neighbor spin-exchange interactions at zero temperature. The competition between the nearest-neighbor ferromagnetic and next-nearest-neighbor antiferromagnetic coupling gives rise to frustration in the system. Moreover, the presence of quantum fluctuations makes the ground-state phase profile even richer. We use the Variational Quantum Eigensolver (VQE) to compute the phases on a square lattice with periodic boundary conditions for a system of 16 sites (qubits). The trained VQE circuits are compared to exact diagonalization, allowing us to extract error measures of VQE. We focus on the ground-state phase transitions of this model, where VQE succeeds in finding the dominant magnetic phases. The optimized VQE circuits are then executed on the Quantinuum H1-1 trapped-ion quantum computer without using any error mitigation techniques. Our experiments show near perfect recovery of the magnetic phases of the frustrated model through ground-state energy, the energy derivative, and the spin correlation functions. Thus, we show that the trapped-ion quantum processor is able to achieve reliable simulations of a strongly correlated system within the limitations of the VQE approach.

quant-ph↗

arXiv2025

Enhanced two-dimensional ferromagnetism in van der Waals $β$-UTe$_3$ monolayers

The discovery of local-moment magnetism in van der Waals (vdW) semiconductors down to the single-layer limit has led to a paradigm shift in the understanding of two-dimensional (2D) magnets and unleashed their potential for applications in microelectronic and optoelectronic devices. The incorporation of strong electronic and magnetic correlations in 2D vdW metals remains a sought-after platform not only to enable control of emergent quantum phases, such as superconductivity, but also to achieve more theoretically tractable microscopic models of complex materials. To date, however, there is limited success in the discovery of such metallic vdW platforms, and $f$-electron monolayers remain out of reach. Here we demonstrate that the actinide $β$-UTe$_3$ can be exfoliated to the monolayer limit. A sizable electronic specific heat coefficient provides the hallmark of strong correlations. Remarkably, $β$-UTe$_3$ remains ferromagnetic in the half-unit-cell limit with an enhanced ordering temperature of 35 K, a factor of two larger than its bulk counterpart. Our work establishes $β$-UTe$_3$ as a novel materials platform for investigating and modeling correlated behavior in the monolayer limit and opens numerous avenues for quantum control with, e.g., strain engineering.

cond-mat.str-el↗

arXiv2025

Putative excitonic insulating state in narrow-gap semiconductor La$_3$Cd$_2$As$_6$

Excitonic insulators are electronically-driven phases of matter characterized by the spontaneous condensation of electron-hole pairs. Here we show that La$_3$Cd$_2$As$_6$ undergoes a transition at $T_{0}=278$ K to a highly insulating state with no accompanying structural transition. We observe quasi-two-dimensional electrical transport and charge fluctuations consistent with an electronic transition enabled by enhanced Coulomb interactions. Density functional theory calculations are unable to replicate the insulating ground state. Our results support the opening of a gap by excitonic effects at $T_{0}$, placing La$_3$Cd$_2$As$_6$ as a rare example of a bulk excitonic insulator.

cond-mat.str-el↗

arXiv2025

Exact eigenvalues and experimental signatures of Heisenberg-Kitaev interactions in spin-1/2 quantum clusters

We investigate the thermodynamics and energy eigenstates of a spin-1/2 coupled trimer, tetramer in a star configuration, and tetrahedron. Using a Heisenberg Hamiltonian with additional Kitaev interactions, we explore the thermodynamic signatures of the Kitaev interaction. Our results show that introducing a Kitaev interaction generates a second Schottky anomaly in the heat capacity for systems with a large K/J ratio. The Kitaev term also introduces nonlinear eigenvalues with respect to a magnetic field, pushing the clusters toward a regime similar to the incomplete Paschen-Back effect and triggering first and second-order quantum phase transitions along with robust thermodynamic behavior. Through this approach, we provide exact analytical solutions that offer insights into Kitaev interactions, both in molecular magnets and in extended systems such as honeycomb or Kagome lattices. Furthermore, we provide insight into experimental measurements for detecting Kitaev interactions in clusters.

cond-mat.mtrl-sci↗

arXiv2025

Surface Local Impurity Scattering as a Probe for Topological Kondo Insulators

Shortly after the discovery of topological band insulators, topological Kondo insulators (TKIs) have also been theoretically predicted. The latter has ignited revival interest in the properties of Kondo insulators. Currently, the feasibility of topological nature in SmB$_6$ has been intensively analyzed by several complementary probes. Here by starting with a minimal-orbital Anderson lattice model, we explore the local electronic structure in a Kondo insulator. We show that the two strong topological regimes sandwiching the weak topological regime give rise to a single Dirac cone, which is located near the center or corner of the surface Brillouin zone. We further find that, when a single impurity is placed on the surface, low-energy resonance states are induced in the weak scattering limit for the strong TKI regimes and the resonance level moves monotonically across the hybridization gap with the strength of impurity scattering potential; while low energy states can only be induced in the unitary scattering limit for the weak TKI regime, where the resonance level moves universally toward the center of the hybridization gap. These impurity-induced low-energy quasiparticles will lead to characteristic signatures in scanning tunneling microscopy/spectroscopy, which has recently found success in probing into exotic properties in heavy fermion systems.

cond-mat.str-el↗

arXiv2025

Role of Disorder in Third-order Anomalous Hall Effect in Time-reversal Symmetric Systems

The third-order anomalous Hall effect (TOAHE) driven by Berry connection polarizability in Dirac materials offers a promising avenue for exploring quantum geometric phenomena. We investigate the role of impurity scattering on TOAHE using the semiclassical Boltzmann framework, via a comparison of the intrinsic contributions (stemming from the Berry connection polarizability) with the extrinsic contributions caused by the disorder. To validate our theoretical findings, we employ a generalized two-dimensional low-energy Dirac model to analytically assess the intrinsic and extrinsic contributions to the TOAHE. Our analysis reveals distinct disorder-mediated effects, including skew-scattering and side-jump contributions. We also elucidate their intriguing dependencies on Fermi surface anisotropy and discuss opportunities for experimental exploration.

cond-mat.mes-hall↗

arXiv2025

Coexistence of Dirac Fermions and Magnons in a Layered Two-Dimensional Semiquinoid Metal-Organic Framework

We predict the magnetic and electronic properties of a novel metal-organic framework. By combining density functional theory and density matrix renormalization group approaches, we find the diatomic Kagome crystal structure of the metal-semiquinoid framework (H$_2$NMe$_2$)$_2$M$_2$(Cl$_2$dhbq)$_3$ (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) to host a rich variety of antiferromagnetic (AFM) and ferromagnetic (FM) Dirac semimetallic, spin-polarized and unpolarized Dirac fermions, along with metallic phases and flat band magnetic insulators. Concomitantly, the spin excitation spectrum of the various magnetic systems display multiple Dirac-like and nodal-ring crossings. This suggests that the metal-semiquinoid system is an ideal platform for examining the intertwining of Dirac fermions and magnons.

cond-mat.str-el↗

arXiv2025

Realizing supersymmetry in a digitized quantum device

The tricritical Ising model serves as an example of emergent spacetime supersymmetry, which can arise in condensed matter systems. In this work, we present a variational quantum algorithm to create this tricritical state on a digitized quantum computer. We successfully prepare the state on an IBM quantum device and verify the critical correlations of supercurrents associated with the state. Additionally, we examine how other signatures of supersymmetry, namely universal gap ratios and the central charge, can be probed on quantum devices.

quant-ph↗

arXiv2025

Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate

Intriguing analogies between the nickelates and the cuprates provide a promising avenue for unraveling the microscopic mechanisms underlying high-$T_c$ superconductivity. While electron correlation effects in the nickelates have been extensively studied, the role of electron-phonon coupling (EPC) remains highly controversial. Here, by taking pristine LaNiO$_2$ as an exemplar nickelate, we present an in-depth study of EPC for both the non-magnetic (NM) and the $C$-type antiferromagnetic ($C$-AFM) phase using advanced density functional theory methods without invoking $U$ or other free parameters. The weak EPC strength $λ$ in the NM phase is found to be greatly enhanced ($\sim$4$\times$) due to the presence of magnetism in the $C$-AFM phase. This enhancement arises from strong interactions between the flat bands associated with the Ni-3$d_{z^2}$ orbitals and the low-frequency phonon modes driven by the vibrations of Ni and La atoms. The resulting phonon softening is shown to yield a distinctive kink in the electronic structure around 15 meV, which would provide an experimentally testable signature of our predictions. Our study highlights the critical role of local magnetic moments and interply EPC in the nickelate.

cond-mat.str-el↗

arXiv2025

Magnetic order and physical properties of the Kagome metal UNb$_6$Sn$_6$

The $RM_6X_6$ family of materials ($R$ = rare-earth, $M$ = transition metal, $X$ = Ga, Si, Ge, Sn) produces an array of emergent phenomena, such as charge density waves, intrinsic Hall effects, and complex magnetic order, due to its Kagome net of transition metal atoms, its local-moment magnetic anisotropies, and its extensive chemical tunability. Here, we report a new ``166" material containing both an actinide (uranium) and a 4$d$ transition metal (niobium) to investigate the properties of a 5$f$-4$d$ electron 166 system. UNb$_6$Sn$_6$ crystallizes in the hexagonal $P$6/$mmm$ space group with a small degree of disorder due to shifts in the size of the CoSn-like cages along the $c$ axis. Upon cooling at zero magnetic field, the material undergoes two magnetic phase transitions at $T_\mathrm{2}$ = 46 K and $T_\mathrm{N}$ = 43 K. The low-temperature, zero-field phase is an antiferromagnet with ordered uranium moments and a $\textbf{k}$=(0,0,1/2) propagation vector determined by neutron diffraction. Remarkably, with a magnetic field applied along the $c$ axis, five additional magnetic transitions occur, evidenced by magnetization and resistivity data, before the moment saturates at 2.62 $μ_{\mathrm{B}}$/U at 2 K and $\ge$13.6 T. In two magnetic phase regions, the Hall resistivity of UNb$_6$Sn$_6$ significantly deviates from the magnetization, suggesting that the phases have a large Berry curvature or a change in the Fermi surface. The unknown magnetic ordering of the field-dependent phases of UNb$_6$Sn$_6$ demonstrates the complexity of the 5$f$-4$d$ 166 system and encourages further study of its properties.

cond-mat.str-el↗

arXiv2025

UV$_6$Sn$_6$: a new kagome material with unusual $5f$ magnetism

Materials in the family $R$V$_{6}$Sn$_{6}$ ($R=$ rare earth) provide a unique platform to investigate the interplay between local moments from $R$ layers and nonmagnetic vanadium kagome layers. Yet, the investigation of actinide members remains scarce. Here we report the synthesis of UV$_{6}$Sn$_{6}$ single crystals through the self-flux technique. Magnetic susceptibility, specific heat, electrical resistivity, and thermal expansion measurements reveal two uranium-driven antiferromagnetic transitions at $T_{N1}=29$~K and $T_{N2}=24$~K, a complex field-temperature phase diagram, and unusual negative domain wall magnetoresistance. Specific heat measurements unveil a modest Sommerfeld coefficient of $γ= 40$~mJ/mol.K$^{2}$, consistent with angle-resolved photoemission spectroscopy measurements that show a moderate $f$-electron enhancement at the Fermi level ($E_{F}$). Our experiments support a modest contribution from \textit{5f} flat bands to the density of states at $E_{F}$, whereas our band structure calculations place the vanadium flat bands 0.25~eV above $E_{F}$. Our findings point to a materials opportunity to expand the uranium 166 family with the goal of enhancing correlations by tuning $5f$ and $3d$ flat bands to $E_{F}$.

cond-mat.str-el↗

arXiv2025

Theoretical study of high harmonic generation in monolayer NbSe$_2$

High harmonic generation (HHG) is a powerful probe of electron dynamics on attosecond to femtosecond timescales and has been successfully used to detect electronic and structural changes in solid-state quantum materials, including transition metal dichalcogenides (TMDs). Among TMDs, bulk NbSe2 exhibits charge density wave (CDW) order below 33 K and becomes superconducting below 7.3 K. Monolayer NbSe2 is therefore interesting as a material whose different structural and electronic properties could be probed via HHG. Here, we predict the HHG response of the pristine 2H and CDW phases of monolayer NbSe2 using real-time time-dependent density functional theory under the application of a simulated laser pulse excitation. We find that due to the lack of inversion symmetry in both monolayer phases, it is possible to excite even harmonics and that the even harmonics appear as the transverse components of the current response under excitations polarized along the zigzag direction of the monolayer, while odd harmonics arise from the longitudinal current response in all excitation directions. This suggests that the even and odd harmonic response can be controlled via the polarization of the probing field, opening an avenue for potentially useful applications in opto-electronic devices.

cond-mat.mtrl-sci↗

arXiv2025

Topological Optical Pseudospin Injection Beyond Weyl Semimetals

Photoinduced effects are now reckoned to be important tools to reveal a rich gamut of entrancing physics in topological materials, which are normally inaccessible to conventional probes. Here we investigate one of these intriguing effects, namely, optical pseudospin injection (OPI) beyond ordinary Weyl semimetals (WSMs), specifically in multi-WSMs (mWSMs) and higher-order WSMs. Remarkably, we demonstrate that OPI in mWSMs is independent of the frequency of the light and linearly proportional to the quantized topological charge as a consequence of the inherent band linearity in their dispersions. Interestingly, while the response does not depend on the tilting of a type-I node, it is a decreasing function of the same in type-II mWSMs. We also reveal that the frequency independence can be destroyed either by going beyond a certain cutoff frequency under lattice regularization or by going to a higher-order Weyl phase. The predicted signatures of OPI beyond the ordinary WSM could be experimentally exploited, leading to effective access as well as distinguishing between different nontrivial Weyl topologies.

cond-mat.mes-hall↗

arXiv2024

Large-scale simulations of Floquet physics on near-term quantum computers

Periodically driven quantum systems exhibit a diverse set of phenomena but are more challenging to simulate than their equilibrium counterparts. Here, we introduce the Quantum High-Frequency Floquet Simulation (QHiFFS) algorithm as a method to simulate fast-driven quantum systems on quantum hardware. Central to QHiFFS is the concept of a kick operator which transforms the system into a basis where the dynamics is governed by a time-independent effective Hamiltonian. This allows prior methods for time-independent simulation to be lifted to simulate Floquet systems. We use the periodically driven biaxial next-nearest neighbor Ising (BNNNI) model, a natural test bed for quantum frustrated magnetism and criticality, as a case study to illustrate our algorithm. We implemented a 20-qubit simulation of the driven two-dimensional BNNNI model on Quantinuum's trapped ion quantum computer. Our error analysis shows that QHiFFS exhibits not only a cubic advantage in driving frequency $ω$ but also a linear advantage in simulation time $t$ compared to~Trotterization.

quant-ph↗

arXiv2024

Noise-Robust Detection of Quantum Phase Transitions

Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the study of ground-states of condensed matter models, and the transitions between them. However, current levels of hardware noise can require extensive application of error-mitigation techniques to achieve reliable computations. In this work, we use several IBM devices to explore a finite-size spin model with multiple `phase-like' regions characterized by distinct ground-state configurations. Using pre-optimized Variational Quantum Eigensolver (VQE) solutions, we demonstrate that in contrast to calculating the energy, where zero-noise extrapolation is required in order to obtain qualitatively accurate yet still unreliable results, calculations of the energy derivative, two-site spin correlation functions, and the fidelity susceptibility yield accurate behavior across multiple regions, even with minimal or no application of error-mitigation approaches. Taken together, these sets of observables could be used to identify level crossings in a simple, noise-robust manner which is agnostic to the method of ground state preparation. This work shows promising potential for near-term application to identifying quantum phase transitions, including avoided crossings and non-adiabatic conical intersections in electronic structure calculations.

quant-ph↗

arXiv2024

Accurate Electron-phonon Interactions from Advanced Density Functional Theory

Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their efficacy is limited by the accuracy and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex $d$- and $f$-electron materials, where beyond-DFT approaches and empirical corrections, such as the Hubbard $U$, are commonly invoked. Here, using the examples of CoO and NiO, we show how the efficient r2scan density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of empirical parameters. We also demonstrate the ability of r2scan to accurately model phonon-mediated superconducting properties of the main group compounds (e.g., MgB$_2$), with improved electronic bands and phonon dispersions over those of traditional density functionals. Our study provides a pathway for extending the scope of accurate first principles modeling of electron-phonon interactions to encompass complex $d$-electron materials.

cond-mat.str-el↗

arXiv2024

Derivation of low-energy Hamiltonians for heavy-fermion Materials

By utilizing a multi-orbital periodic Anderson model with parameters obtained from \textit{ab initio} band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic $4f^0$ and magnetic $4f^2$ virtual states, and its accuracy is confirmed through comparison with experimental data obtained from CeIn$_3$. The significant agreement observed between experimental results and theoretical predictions underscores the potential of deriving minimal models from first-principles calculations for achieving a quantitative description of $4f$ materials. Moreover, our microscopic derivation unveils the underlying origin of anisotropy in the exchange interaction between Kramers doublets, shedding light on the conditions under which this anisotropy may be weak compared to the isotropic contribution.

cond-mat.str-el↗

arXiv2024

Persistent flat band splitting and strong selective band renormalization in a kagome magnet thin film

Magnetic kagome materials provide a fascinating playground for exploring the interplay of magnetism, correlation and topology. Many magnetic kagome systems have been reported including the binary FemXn (X=Sn, Ge; m:n = 3:1, 3:2, 1:1) family and the rare earth RMn6Sn6 (R = rare earth) family, where their kagome flat bands are calculated to be near the Fermi level in the paramagnetic phase. While partially filling a kagome flat band is predicted to give rise to a Stoner-type ferromagnetism, experimental visualization of the magnetic splitting across the ordering temperature has not been reported for any of these systems due to the high ordering temperatures, hence leaving the nature of magnetism in kagome magnets an open question. Here, we probe the electronic structure with angle-resolved photoemission spectroscopy in a kagome magnet thin film FeSn synthesized using molecular beam epitaxy. We identify the exchange-split kagome flat bands, whose splitting persists above the magnetic ordering temperature, indicative of a local moment picture. Such local moments in the presence of the topological flat band are consistent with the compact molecular orbitals predicted in theory. We further observe a large spin-orbital selective band renormalization in the Fe d_xy+d_(x^2-y^2 ) spin majority channel reminiscent of the orbital selective correlation effects in the iron-based superconductors. Our discovery of the coexistence of local moments with topological flat bands in a kagome system echoes similar findings in magic-angle twisted bilayer graphene, and provides a basis for theoretical effort towards modeling correlation effects in magnetic flat band systems.

cond-mat.mes-hall↗