arXiv subjects

Tianxing Ma

Publications and source records attributed to Tianxing Ma.

At least 19 recordsLinked to original sources

arXiv2026

Inducing metal-insulator transition via disorder in correlated kagome systems

The metal-insulator transition is often accompanied by fascinating quantum phenomena, including superconducting domes, antiferromagnetic phase transitions, and quantum spin liquids. Concurrently, kagome materials are predominantly metallic, necessitating the realization of insulating states to fully exploit their significant potential in logic and optoelectronic device applications. To address this, we investigate the electronic transport and magnetic properties in correlated kagome systems with hopping disorder using the determinant quantum Monte Carlo method. Through comprehensive analysis of the kinetic energy, dc conductivity, and density of states at the Fermi level, we demonstrate that the cooperative interplay between hopping disorder and electron correlations promotes electron localization. Within the insulator, an increase in the disorder level reduces the Coulomb interaction required for the Mott transition. Additionally, while disorder partially suppresses antiferromagnetic ordering, it remains insufficient to induce a complete magnetic transition. Finally, we summarize two schematic regions distinguishing between antiferromagnetic metal, correlated Anderson insulator, and disordered Mott insulator. Our study advances the understanding of metal-insulator transition in kagome systems by disorder and provides actionable insights for experimental control of these transitions.

cond-mat.str-el↗

arXiv2026

Vacancy-Driven Electronic Reconstruction in Monolayer PtSe$_2$: Formation Thermodynamics and Charge States

Layered transition metal dichalcogenides are an important platform for two-dimensional materials, where the inevitable intrinsic defects provide new degrees of freedom for tuning their physical properties. Based on first-principles calculations, this work systematically investigates the formation energies, charge states, and electronic structural characteristics of V$_{\mathrm{Pt}}$, V$_{\mathrm{Se}}$, and composite vacancies in monolayer PtSe$_2$. The results indicate that while vacancy formation energies are highly sensitive to chemical potentials, the V$_{\mathrm{Se}}$ structure consistently exhibits the lowest formation energy. The charge defect calculation reveals the stable charge state intervals of V$_{\mathrm{Se}}$ and V$_{\mathrm{Pt}}$ as a function of the Fermi level, thus describing the evolution of the charge states of intrinsic vacancies at different electronic chemical potentials. Climbing Image Nudged Elastic Band calculations reveal high migration barriers for V$_{\mathrm{Se}}$ and V$_{\mathrm{Pt}}$, indicating strongly hindered vacancy diffusion at room temperature, while short Ab Initio Molecular Dynamics simulations confirm the absence of immediate structural collapse within the simulated time window. Optical property calculations indicate that point defects significantly alter the dielectric response of monolayer PtSe$_2$ and generate new low-energy absorption channels associated with in-gap defect states. These findings provide new insights into defect-mediated electronic and optical property modulation in monolayer PtSe$_2$, offering guidance for its potential device design.

cond-mat.mtrl-sci↗

arXiv2026

Polaron-mediated metal-insulator transition and proton conduction in hydrogenated nickelate perovskites

Nickel-based perovskites, owing to their spontaneous hydrogen uptake and the dramatic increase in resistivity upon hydrogenation, have emerged as promising candidates for proton-conducting fuel cell electrolytes. However, the mechanism of the hydrogen-induced metal-insulator transition (MIT) in rare-earth nickelates remains under debate, particularly regarding whether the doped electrons occupy Ni e$_g$ states or O 2p ligand hole states. Here, we reveal a comprehensive MIT mechanism using first-principles calculations on NdNiO$_3$: the electrons introduced by hydrogen doping occupy the O 2p ligand hole states of the Ni-O hybridized d$_8$L configuration, promoting electron-polaron formation. The resulting electron polarons, together with proton polarons, weaken the Ni-O hybridization and thereby drive the originally itinerant Ni e$_g$ electrons toward localization. This generates a local d8 (t$_{2g}$$^6$e$_g$$^2$) electronic configuration, leading to a Mott transition. In addition, we also find that compared with NdNiO$_3$, SmNiO$_3$ with a smaller A-site ionic radius more readily absorbs hydrogen but exhibits weaker proton diffusion capability. Hydrogenation promotes proton permeation along the [001] direction via the intraoctahedral transfer, whereas the overall proton diffusivity is reduced. These results provide guidance for experimental screening of strongly correlated oxides as electrolyte materials and offer theoretical insights for enhancing proton conductivity in rare-earth nickelates.

cond-mat.mtrl-sci↗

arXiv2026

Hydrogen Bond Strength Dictates the Rate-Limiting Steps of Diffusion in Proton-Conducting Perovskites:A Critical Length Perspective

Identifying the rate-limiting step of proton migration in proton-conducting oxides is essential for assessing and regulating proton conductivity. Proton migration based on the Grotthuss mechanism involves both proton rotation and proton transfer, with the latter typically regarded as the rate-limiting step. However, a universal criterion for identifying the rate-limiting step remains to be established. Here, we perform a quantitative decomposition of the rotation and transfer barriers, revealing that the hydrogen bond to the acceptor oxygen dictates their energy barrier difference via the O$_i$-B-O$_f$ bending mechanism. Based on the energy difference associated with a one-order-of-magnitude variation in residence time, we propose the hydrogen bond length criterion for identifying the rate-limiting step across operating temperatures. Taking the 500 K criterion as an upper limit, when the hydrogen-bond length of systems falls below 2.05~Å, proton rotation becomes competitive with transfer. Applied to a wider range of perovskite materials, this criterion predicts comparable rotation and transfer rates in cubic structures with small lattice constants, low-valent B-site doped systems with moderate ionic radii, and distorted orthorhombic structures. Our findings provide an atomic-scale insight into the proton migration mechanisms in perovskites, and offer practical guidance for optimizing and designing advanced proton-conducting electrolytes.

cond-mat.mtrl-sci↗

arXiv2026

Tuning superconducting pairing symmetry via a staggered potential in the doped honeycomb Hubbard model

The ability to control superconducting pairing symmetry is crucial for designing unconventional and topological superconductors, yet practical tuning parameters beyond chemical doping remain limited. In this study, we investigate the effect of a tunable sublattice staggered potential on the pairing symmetry in the doped honeycomb Hubbard model. Determinant quantum Monte Carlo at finite temperature and constrained-path quantum Monte Carlo at zero temperature are employed to compute spin susceptibilities and pairing correlations in different channels. We find that increasing the staggered potential suppresses antiferromagnetic fluctuations and, at low doping, induces a transition in the dominant pairing tendency from $d+id$-wave to $f_n$-wave, with consistent results from both quantum Monte Carlo methods. In contrast, at higher doping levels, the system remains dominated by $d+id$-wave pairing even under an enhanced staggered potential. Moreover, strengthening the on-site interaction $U$ enhances the dominant pairing channel, underscoring the essential role of electronic correlations. Our results establish the staggered potential as a practical band-engineering tool for selecting unconventional pairing symmetries without varying the doping concentration, providing inspiration for designing graphene-based artificial superconductors and related doped band insulators such as Li${}_x$MNCl.

cond-mat.str-el↗

arXiv2026

Disorder Suppression of Charge Density Waves in the Honeycomb Holstein Model

The formation of charge-density-wave order in Dirac fermion systems via electron-phonon coupling represents a significant topic in condensed matter physics. In this work, we investigate this phenomenon within the Holstein model on the honeycomb lattice, with a specific focus on the effect of disorder. While the interplay between electron-electron interactions and disorder has long been a central theme in the field, recent attention has increasingly turned to the combined influence of disorder and electron-phonon coupling. Using determinant quantum Monte Carlo simulations, we concentrate on the phase transitions of charge-density-wave order on the honeycomb lattice. Disorder is introduced through the random hopping of electrons in the system, which can localize electrons via the Anderson effect. Our primary result is that disorder suppresses the charge-density-wave phase, and the interplay between disorder and electron-phonon interactions extends the phase area. We also determine the transition temperature $β_c$ to the ordered phase as a function of the electron-phonon coupling. Additionally, we observed a suppression of electron kinetic energy and dc conductivity under disorder, highlighting the role of Anderson localization in the degradation of electronic transport. These findings offer significant theoretical insight into the stability and critical phenomena of correlated phases in disordered two-dimensional systems.

cond-mat.str-el↗

arXiv2026

Role of small-radius and high-electronegativity A-Site dopants in enhancing proton transport and stability of perovskite electrolytes

The practical application of BaCeO$_3$-based electrolytes is limited by their poor chemical stability in proton-conducting solid oxide fuel cells. Commonly employed B-site doping strategies typically improve proton transport with limited improvement in stability. Recent experiments show that A-site Ca doping can simultaneously enhance both properties. Here, through first-principles calculations and mechanistic analysis of Ca-doped BaCeO$_3$, we identify the synergistic roles of small-radius, high-electronegativity A-site dopants in governing proton transport and chemical stability in perovskite electrolytes. We show that the higher electronegativity of A-site dopant weakens the A-O ionic bonding, facilitating oxygen-vacancy formation and enhancing proton uptake by increasing the basicity. This weakened A-O interaction also suppresses the formation of impurity phases and reduces the adsorption strength of acidic gases such as CO$_2$ and SO$_2$. The lattice contraction induced by the smaller ionic radius improves thermal stability and can enhance proton diffusion in systems where proton transfer is the rate-limiting step. Furthermore, we find that Ca surface segregation can mitigate grain-boundary resistance effects. Our results demonstrate the advantages of A-site Ca doping in Ba-based electrolytes, clarify the mechanisms by which small-radius, high-electronegativity dopants influence proton transport and chemical stability, and provide guidance for the design of high-performance proton-conducting electrolytes.

cond-mat.mtrl-sci↗

arXiv2026

Stripe-Ordered Altermagnetism Emerging from Correlation-Driven Spin-Density-Wave Instability

Altermagnetism is conventionally identified within the paradigm of collinear antiferromagnets. Its potential realization within other spin instabilities, such as a spin-density wave (SDW), remains a fundamentally compelling open question. Here, we combine Hartree-Fock mean-field and unbiased determinant quantum Monte Carlo methods to investigate a minimal Hubbard model relevant to iron pnictides. We reveal a novel $d_{xy}$-wave stripe-ordered altermagnetic (SOAM) insulating phase driven fundamentally by the correlation-induced $(π,0)$ SDW instability. Within this phase, an introduced uniaxial staggered electric potential alters the underlying symmetry: it breaks the original combined time-reversal and spatial translation symmetry ($T_{d}\mathcal{T}$) and retains a combined time-reversal and mirror invariance ($M\mathcal{T}$), thereby unlocking the pronounced nonrelativistic spin splitting. Crucially, the exact finite-size scaling from our determinant quantum Monte Carlo simulations confirms that this correlation-driven SOAM phase stably survives at accessible finite temperatures. Our study pushes the frontier of altermagnetism beyond the conventional antiferromagnetic paradigm into the realm of SDW instability, advancing the fundamental understanding of altermagnetism in strongly correlated electron systems.

cond-mat.str-el↗

arXiv2026

Tuning superconductivity and charge density wave order by next-nearest-neighbor hopping integral in honeycomb Holstein model

By using unbiased determinant quantum Monte Carlo simulations, we investigate the interplay between superconductivity and charge density wave order in the Holstein model on a honeycomb lattice with next-nearest-neighbor hopping $t^{\prime}$. We find that a finite negative $t^{\prime}$ enhances $s$-wave superconducting pairing susceptibility near the van Hove fillings in the weak electron-phonon coupling regime, while it suppresses superconductivity and promotes charge density wave order at intermediate electron-phonon coupling strengths. The effect of $t^{\prime}$ on a charge density wave is filling-dependent: It suppresses the charge density wave at half filling but enhances it near the van Hove singularities. A spectral analysis reveals the opening of a gap at low temperatures, highlighting the competitive relationship between superconducting and charge density wave orders mediated by electron-phonon coupling and tuned by $t^{\prime}$.

cond-mat.supr-con↗

arXiv2026

Interplay of magnetic and thermodynamic responses in the kagome-triangular system

Inspired by the recent experimental progress in pyrochlore derivative RE$_3$Sb$_3$A$_2$O$_{14}$ (A = Mg, Zn), we investigate the Hubbard model on the kagome lattice with an additional hopping $t'/t$, which enables continuous interpolation between the kagome and triangular lattices by using determinant quantum Monte Carlo simulations. We find that increasing $t'/t$ suppresses the nearest-neighbor antiferromagnetic correlations. Concurrently, the next-nearest-neighbor antiferromagnetic correlations are enhanced and closely associated with the emergence of a pronounced low-temperature peak in the specific heat. Increasing on-site interaction $U$ enhances magnetic correlations and shifts the associated $t'/t$ crossover points to larger values. We also discuss the sign problem to clarify which parameter region of our numerical simulations is accessible and reliable. Our results uncover the competition between frustration and correlations and the interplay of magnetic and thermodynamic responses in the kagome lattice, providing insights into correlated states in frustrated materials.

cond-mat.str-el↗

arXiv2026

Time-reversal symmetry breaking superconductivity in the presence of loop-current fluctuations

Loop currents have been proposed in various superconductors and recently confirmed in kagome materials, raising a fundamental question regarding their intrinsic connection to superconductivity. Here, we study a sign-problem-free bilayer $t-J_{\perp}-V$ model hosting a spontaneous interlayer loop-current parent state, and explore the interplay between loop-current fluctuations and superconductivity using unbiased projector quantum Monte Carlo simulations. Near half-filling, unbiased interlayer interactions induce spontaneous loop currents that break time-reversal symmetry. Upon hole doping, the loop-current order is suppressed, and interlayer $s$-wave superconductivity emerges where loop-current fluctuations become dominant. We establish a phase diagram revealing a transition from the loop-current parent to a superconducting state, reminiscent of the evolution from an antiferromagnetic parent to superconductivity in cuprates. Strikingly, a coexisting regime emerges near the phase boundary, yielding time-reversal-symmetry-breaking superconductivity. Our study reveals an intrinsic connection between loop currents and superconductivity, and identifies a promising mechanism for time-reversal symmetry breaking in superconductors. Furthermore, our results offer insights into unconventional superconductivity in loop-current systems and establish a minimal theoretical framework for understanding time-reversal symmetry breaking in bilayer correlated electron systems.

cond-mat.supr-con↗

arXiv2026

Magnetic fluctuations near the Van Hove singularity in the kagome-lattice Hubbard model at finite doping

The kagome-lattice Hubbard model attracts widespread interest due to its flat-band and Van Hove singularity features, which can give rise to unconventional magnetism. We employ determinant quantum Monte Carlo simulations to systematically investigate the uniform magnetic susceptibility across a range of on-site interactions and electron fillings on a two-dimensional kagome lattice. Beyond the Van Hove singularity, dominant ferromagnetic fluctuations emerge. Magnetic susceptibility grows markedly with increasing interaction strength and decreasing temperature, indicating that the Van Hove singularity acts as a critical point for the crossover of dominant magnetic fluctuations. Finite-size analysis further suggests the potential stabilization of a finite-temperature ferromagnetic phase. We also examine the sign problem to identify numerically reliable parameter regimes. These results provide valuable insights into controlling magnetic fluctuations in kagome systems and establish a computational framework for exploring flat-band physics in regimes characterized by novel quantum phases and competing orders.

cond-mat.str-el↗

arXiv2026

Precompression engineering of metal-insulator transition and magnetism in designed breathing kagome systems

Kagome materials featuring dispersive Dirac cones and topological flat bands exhibit unique electronic and magnetic properties. However, kagome compounds with tunable electrical conductivity remain scarce, which severely impedes their device applications. Here, based on density functional theory (DFT) and Boltzmann transport theory, we introduce the breathing effect into kagome materials $\mathrm{Nb_3XCl_7}$ (X = F, Cl, Br, I) via chemical precompression, thereby inducing a metal-insulator transition and magnetic variation. We determine that the band structures, optical absorption spectra and magnetic ground states agree well with experimental results at the effective correlation strength $U_{\text{eff}} = 2$ eV. The calculated conductivity and magnetic properties reveal that the monolayer $\mathrm{Nb_3Cl_8}$ and $\mathrm{Nb_3XCl_7}$ undergoes transitions from paramagnetic metals to Mott insulators at $U_{\text{eff}} = 1$ eV and $t_{\text{out}}/t_{\text{in}} = 0.6674$, respectively. Our detailed analysis establishes that the stronger breathing effect corresponds to enhanced chemical precompression, which reduces the region of free electron gas between intercell Nb atoms and facilitates the metal-insulator transition. Finally, we propose several viable synthesis routes for $\mathrm{Nb_3FCl_7}$, $\mathrm{Nb_3BrCl_7}$, and $\mathrm{Nb_3ICl_7}$, providing predictive guidance for experimental studies. Our study establishes a practical framework for investigating the breathing effect in correlated kagome systems and yields valuable insights into the mechanisms underlying metal-insulator transition and magnetic properties in real breathing kagome materials.

cond-mat.str-el↗

arXiv2026

Strain-enhanced edge ferromagnetism and bipolar magnetic semiconducting behavior in Janus graphene nanoribbons

Using first-principles density functional theory and determinant quantum Monte Carlo methods, we show that Janus graphene nanoribbons with topological defect arrays ($m=2$) exhibit robust intrinsic ferromagnetism across widths $W=2-6$, with bandgaps exceeding 200 $meV$ and stable ferromagnetic ground states. Notably, uniaxial tensile strain significantly enhances their ferromagnetic properties: at 25\% strain, the Curie temperature increases to $222K$, a fivefold improvement over unstrained systems and the highest reported for graphene-based nanoribbons. Strain also induces a reversible transition to a bipolar magnetic semiconductor, with spin-flipped valence and conduction band edges beyond 10\% strain. This dual functionality, strain-enhanced ferromagnetism and strain-induced spin flip, stems from strain-modulated $p_{z}$ orbital hybridization and strong direct exchange interaction. Among these, $W=5$ Janus graphene nanoribbons emerge as potential candidates for room-temperature spintronic devices and strain-programmable quantum transport systems.

cond-mat.mtrl-sci↗

arXiv2026

Magnetic correlations and superconducting pairing near higher-order Van Hove singularities

Higher-order Van Hove singularities in strongly correlated electron systems provide a fertile ground for emergent electronic orders and superconductivity. This study investigates the interplay between magnetic fluctuations and superconducting pairing near higher-order Van Hove singularities on the honeycomb lattice, a paradigmatic platform relevant to graphene. By incorporating third-nearest-neighbor hopping $t''$, we uncover a universal crossover: ferromagnetic fluctuations dominate below the higher-order Van Hove filling, while antiferromagnetic fluctuations take over toward half filling. A key finding is that the already dominant $f_n$-wave pairing is enhanced in the critical region of this magnetic crossover by the higher-order Van Hove. This enhancement is driven by the synergistic effect of the higher-order Van Hove singularities-induced divergent density of states and the competing magnetic fluctuations. Although increased hopping parameters generally suppress superconducting correlation, we identify a critical $t''$ that anomalously enhances pairing via the higher-order Van Hove renormalization. Furthermore, the nearest-neighbor Coulomb interaction suppresses the pairing correlation function in a sign-independent manner. Our results clarify the competitive mechanisms between magnetic fluctuations and unconventional superconductivity in higher-order Van Hove singularities systems, offering a theoretical basis for tailoring quantum phases in graphene-based materials via band engineering.

cond-mat.str-el↗

arXiv2026

Novel dynamical excitations and roton-based measurement of Cooper-pair momentum in a two-dimensional Fulde-Ferrell-Larkin-Ovchinnikov superfluid on optical lattices

Determining the center-of-mass (COM) momentum of Cooper pairs in unconventional superconductors or superfluids is a topic of great interest in condensed matter physics and ultracold atomic gases. Theoretically, we investigate the dynamical excitations of a two-dimensional spin-polarized attractive Hubbard model on a square optical lattice under an effective Zeeman field by computing the density and spin dynamical structure factors, focusing on phase transition from a Bardeen-Cooper-Schrieffer (BCS) superfluid to an Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) superfluid. In the FFLO superfluid, besides the phonon mode in the density channel, a low-energy bogolon mode emerges in the spin channel, which is associated with Bogoliubov quasiparticles on a Bogoliubov Fermi surface. Moreover, the dynamical excitations exhibit pronounced anisotropy in momentum space due to the finite COM momentum. At half filling, the roton mode around $[π,π]$ evolves from a point-like minimum into a ring structure shifted by the COM momentum across the BCS-FFLO transition, providing a roton-based protocol to extract the COM momentum. These predictions provide key insights for confirming the existence of FFLO superfluids and understanding their dynamical excitation spectra.

cond-mat.supr-con↗

arXiv2025

Lattice-Distortion-Mediated Proton Pairing and Trapping in Solid State Oxides

Experiments have evidenced proton pairing in Y-doped BaZrO3. However, the nature of proton pairing and its impact on conduction remain insufficiently understood theoretically. Here, through quantitative computational analysis of proton-proton interactions in Y-doped BaZrO3, we identify lattice-distortion-mediated elastic interaction as the key factor determining whether two protons form a stable pair or exhibit net repulsion. When a proton resides at an inward-bending distortion site induced by another proton, the resulting net repulsive interaction leads to an unstable configuration. In contrast, the proton tends to be trapped at a nearby outward-bending site that favors the formation of a stable proton pair. Moreover, the site where the two protons form the lowest-energy configuration also corresponds to a proton trapping site. By calculating the long-range diffusion pathways accessible to protons under different local environments in both single- and two-proton cases, we find that the range of rate-limiting barriers is 0.24-0.45 eV for two-proton conduction and 0.19-0.39 eV for single-proton conduction. The higher and more experimentally consistent barriers in the two-proton pathways indicate that the proton trapping effect induced by pairing hinders proton conduction. Our study elucidates the multi-proton diffusion mechanism, providing a theoretical foundation for the experimental design of electrolytes with enhanced proton conductivity.

cond-mat.mtrl-sci↗

arXiv2025

Charge stripe and superconductivity tuned by interlayer interaction in a sign-problem-free bilayer extended Hubbard model

Competing orders represent a central challenge in understanding strongly correlated systems. In this work, we employ projector quantum Monte Carlo simulations to study a sign-problem-free bilayer extended Hubbard model. In this model, a charge stripe phase, characterized by a peak at momentum $k_x=2πδ$ is induced by highly anisotropic interlayer spin-exchange coupling $J_z$, and strongly suppressed upon introducing the spin-flip term $J_\bot$; in contrast, $J_\perp$ favors the emergence of interlayer pairing superconductivity. We further demonstrate that the anisotropy of the interlayer spin-exchange directly governs the competition between these two phases, while the on-site interaction $U$ plays a complex role in tuning both the charge stripe and superconductivity. Our work identifies the key factors driving charge stripe formation, highlights the sensitivity of both the charge stripe and superconducting phases to interaction parameters, and thereby provides valuable insights into competing orders in strongly correlated systems.

cond-mat.supr-con↗