arXiv subjects

Lede Xian

Publications and source records attributed to Lede Xian.

At least 19 recordsLinked to original sources

arXiv2026

Colossal reversible conductivity switching by room-temperature oxygen-vacancy ordering in Aurivillius oxide films

Oxygen vacancies are central to the functionality of oxides, yet they typically exist as randomly distributed point defects, limiting the ability to precisely manipulate their collective behavior. Here, we report the room-temperature formation of a long-range-ordered oxygen-vacancy superstructure in single-crystalline Aurivillius-phase Bi2WO6 thin films via a mild nitrogen-plasma treatment. This structural transformation unlocks a colossal, reversible modulation of electrical conductivity by more than nine orders of magnitude, accompanied by a striking optical transition from transparent to black. Atomic-resolution imaging and spectroscopy reveal that the vacancies selectively order within the perovskite-like tungsten oxide layers, forming a coherent defect lattice that is absent in the pristine film. Oxygen-plasma treatment removes the vacancy superstructure and restores the initial state, whereas subsequent nitrogen-plasma treatment reconstructs it, enabling repeatable room-temperature switching between distinct structural, electronic and optical states. The phenomenon is also observed in another Aurivillius member, Bi2MoO6, suggesting its generality across the Aurivillius family. These findings establish a new paradigm for atomic-scale defect engineering - using gentle plasma chemistry to construct ordered defect lattices, opening avenues for reversible property modulation in complex oxides.

cond-mat.mtrl-sci↗

arXiv2026

Cavity Tuning of the CDW--Superconductivity Interplay in a Kagome Metal

Kagome metals host competing electronic orders, including charge-density-wave (CDW) order and superconductivity, shaped by intertwined lattice, electronic-correlation, and kagome-geometric effects. Here, using quantum electrodynamical density functional theory, we identify an equilibrium cavity route for reshaping this balance in the kagome metal CsV$_3$Sb$_5$. An out-of-plane polarized single-mode cavity selectively softens CDW-related phonons, counteracting pressure-induced hardening and extending the CDW instability toward higher pressures. In the high-pressure regime where the CDW instability is otherwise suppressed, cavity coupling redistributes Eliashberg spectral weight toward lower frequencies, enhances the total electron--phonon coupling (EPC), and increases the EPC-based Allen--Dynes estimate of $T_c$. This response originates from a charge-density redistribution induced by the out-of-plane photon mode, which modifies lattice restoring forces and drives the phonon and EPC renormalization. These results establish cavity quantum electrodynamics as a viable equilibrium route for tuning intertwined charge order, lattice dynamics, and superconductivity in kagome materials.

cond-mat.supr-con↗

arXiv2026

Organizing Principles for Moir\'e Quantum Matter

Moir\'e flat bands in van der Waals bilayers are usually discussed through a small set of mechanisms associated with the $\Gamma$ and $K$ valleys of hexagonal crystals, and more recently with $M$-valleys systems. Here we show that this view is incomplete. The momentum-space location and effective local orbital character of the monolayer's band edge, in conjunction with the moir\'e symmetry and the symmetry representations of the resulting bands, provide a general set of organizing variables for the emergent low-energy moir\'e Hamiltonian. Applying fully relaxed first-principles calculations, band unfolding and symmetry-representation analysis to more than 600 commensurate twisted bilayers spanning all 2D lattice classes, we identify several routes to moir\'e quantum matter beyond the conventional single-orbital paradigm. The resulting flat bands realize trigonal, honeycomb, square, checkerboard and kagome-like Hubbard models with single-orbital, multi-orbital and multi-site Hilbert spaces; spin-orbit-coupled multi-orbital flat bands exhibit symmetry-indicated topology beyond the conventional $K$-valley setting; and nonsymmorphic moir\'e symmetries enforce semimetallic flat-band connectivity. Analogous quasi-one-dimensional flat-band structures are found in $M$-valley hexagonal systems and $X$-valley square or rectangular systems resulting from emergent momentum-space nonsymmorphic symmetries. Separately, coupled multi-valley manifolds with kagome-like connectivity are identified in several systems whose parent band edges lie at non-high-symmetry points. These results establish a valley-orbital-symmetry framework for connecting parent-material electronic structure to emergent moir\'e Hamiltonians relevant to correlated, topological and symmetry-enforced moir\'e phases.

cond-mat.mtrl-sci↗

arXiv2025

Intrinsic Moir\'e Higher-Order Topology Beyond Effective Moir\'e Lattice Models

Moir\'e superlattices provide a compelling platform for exploring exotic correlated physics. Electronic interference within these systems often results in flat bands with localized electrons, which are typically described by effective moir\'e lattice models. While conventional models treat moir\'e sites as indivisible, analogous to atoms in a crystal, this picture overlooks a crucial distinction: unlike a true atom, a moir\'e site is composed of tens to thousands of atoms and is therefore spatially divisible. Here, we introduce a universal mechanism rooted in this spatial divisibility to create topological boundary states in moir\'e materials. Through tight-binding and density functional theory calculations, we demonstrate that cutting a moir\'e site with a physical boundary induces bulk topological polarization, generating robust boundary states with fractional charges. We further show that when the net edge polarization is canceled, this mechanism drives the system into an intrinsic moir\'e higher-order topological insulator (mHOTI) phase. As a concrete realization, we predict that twisted bilayer tungsten disulfide ($WS_2$) is a robust mHOTI with experimentally detectable corner states when its boundaries cut through moir\'e hole sites. Our findings generalize the theoretical framework of moir\'e higher-order topology, highlight the critical role of edge terminations, and suggest new opportunities for realizing correlated HOTIs and higher-order superconductivity in moir\'e platforms.

cond-mat.mes-hall↗

arXiv2025

Critical angles and one-dimensional moir\'e physics in twisted rectangular lattices

Engineering moir\'e superlattices in van der Waals heterostructures provides fundamental control over emergent electronic, structural, and optical properties allowing to affect topological and correlated phenomena. This control is achieved through imposed periodic modulation of potentials and targeted modifications of symmetries. For twisted bilayers of van der Waals materials with rectangular lattices, such as PdSe2, this work shows that one-dimensional (1D) moir\'e patterns emerge universally. This emergence is driven by a series of critical twist angles (CAs). We investigate the geometric origins of these unique 1D moir\'e patterns and develop a universal mathematical framework to predict the CAs in twisted rectangular lattices. Through a density functional theory (DFT) description of the electronic properties of twisted bilayer PdSe2, we further reveal directionally localized flat band structures, localized charge densities and strong spin-orbit coupling along the dispersive direction which points to the emergence of an effectively 1D strongly spin-orbit coupled electronic systems. This establishes twisted rectangular systems as a unique platform for engineering low-symmetry moir\'e patterns, low-dimensional strongly correlated and topological physics, and spatially selective quantum phases beyond the isotropic paradigms of hexagonal moir\'e materials.

cond-mat.mes-hall↗

arXiv2025

Site-polarized Mott phases competing with a correlated metal in twisted WSe$_2$

Twisted WSe$_2$ hosts superconductivity, metal-insulator phase transitions, and field-controllable Fermi-liquid to non-Fermi-liquid transport properties. In this work, we use dynamical mean-field theory to provide a coherent understanding of the electronic correlations shaping the twisted WSe$_2$ phase diagram. We find a correlated metal competing with three distinct site-polarized correlated insulators; the competition is controlled by interlayer potential difference and interaction strength. The insulators are characterized by a strong differentiation between orbitals with respect to carrier concentration and effective correlation strength. Upon doping, a strong particle-hole asymmetry emerges, resulting from a Zaanen-Sawatzky-Allen-type charge-transfer mechanism. The associated charge-transfer physics and proximity to a van Hove singularity in the correlated metal sandwiched between two site-polarized insulators naturally explains the interlayer potential-driven metal-to-insulator transition, particle-hole asymmetry in transport, and the coherence-incoherence crossover in $3.65^\circ$ twisted WSe$_2$.

cond-mat.str-el↗

arXiv2025

Quantum melting of generalized electron crystal in twisted bilayer MoSe2

Electrons can form an ordered solid crystal phase ascribed to the interplay between Coulomb repulsion and kinetic energy. Tuning these energy scales can drive a phase transition from electron solid to liquid, i.e. melting of Wigner crystal. Generalized Wigner crystals (GWCs) pinned to moire superlattices have been reported by optical and scanning-probe-based methods. Using transport measurements to investigate GWCs is vital to a complete characterization, however, still poses a significant challenge due to difficulties in making reliable electrical contacts. Here, we report the electrical transport detection of GWCs at fractional fillings nu = 2/5, 1/2, 3/5, 2/3, 8/9, 10/9, and 4/3 in twisted bilayer MoSe2. We further observe that these GWCs undergo continuous quantum melting transitions to liquid phases by tuning doping density, magnetic and displacement fields, manifested by quantum critical scaling behaviors. Our findings establish twisted bilayer MoSe2 as a novel system to study strongly correlated states of matter and their quantum phase transitions.

cond-mat.str-el↗

arXiv2024

Theory of intervalley-coherent AFM order and topological superconductivity in tWSe$_2$

The recent observation of superconductivity in the vicinity of Fermi surface reconstructed insulating or metallic states has established twisted bilayers of WSe\textsubscript{2} as an exciting platform to study the interplay of strong electron-electron interactions, broken symmetries and topology. In this work, we use a first-principles, material-specific theoretical treatment that is unbiased with respect to electronic instabilities to study the emergence of electronic ordering in twisted WSe\textsubscript{2} driven by gate-screened Coulomb interactions. We construct exponentially localized moir\'e Wannier orbitals that faithfully capture the bandstructure and topology of the system, project the gate-screened Coulomb interaction onto them and use unbiased functional renormalization group techniques to resolve the momentum and orbital structure of the leading instabilities and the relevant energy scales. We find an interplay between intervalley-coherent antiferromagnetic (IVC-AFM) order and chiral, mixed-parity $d/p$-wave superconductivity for carrier concentrations near a displacement field and twist-angle-tunable van-Hove singularity. Our microscopic approach establishes incommensurate IVC-AFM spin fluctuations as the dominant electronic mechanism driving the formation of superconductivity in $\theta = 5.08^{\circ}$ twisted WSe\textsubscript{2} and explains key aspects of recent experiments including the asymmetric density dependence of the spin ordering with respect to the van-Hove line, the single and double-peak structure of the DOS in the ordered (hole-doped) IVC-AFM phase, the emergence of superconductivity as the density is varied across the van-Hove line and the evolution of the displacement field-density phase diagram with twist angles between $3.7^{\circ} \dots 5^{\circ}$.

cond-mat.str-el↗

arXiv2024

2D Theoretically Twistable Material Database

The study of twisted two-dimensional (2D) materials, where twisting layers create moir\'e superlattices, has opened new opportunities for investigating topological phases and strongly correlated physics. While systems such as twisted bilayer graphene (TBG) and twisted transition metal dichalcogenides (TMDs) have been extensively studied, the broader potential of a seemingly infinite set of other twistable 2D materials remains largely unexplored. In this paper, we define "theoretically twistable materials" as single- or multi-layer structures that allow for the construction of simple continuum models of their moir\'e structures. This excludes, for example, materials with a "spaghetti" of bands or those with numerous crossing points at the Fermi level, for which theoretical moir\'e modeling is unfeasible. We present a high-throughput algorithm that systematically searches for theoretically twistable semimetals and insulators based on the Topological 2D Materials Database. By analyzing key electronic properties, we identify thousands of new candidate materials that could host rich topological and strongly correlated phenomena when twisted. We propose representative twistable materials for realizing different types of moir\'e systems, including materials with different Bravais lattices, valleys, and strength of spin-orbital coupling. We provide examples of crystal growth for several of these materials and showcase twisted bilayer band structures along with simplified twisted continuum models. Our results significantly broaden the scope of moir\'e heterostructures and provide a valuable resource for future experimental and theoretical studies on novel moir\'e systems.

cond-mat.mtrl-sci↗

arXiv2024

Two dimensional covalent moire superlattice from fluorinating twisted bilayer graphene

Moire materials exhibit diverse quantum properties such as superconductivity and correlated topo logical phases, making them ideal for studying strongly correlated systems. While moire materials are typically formed by stacking two-dimensional materials with interlayer interaction dominated by weak van der Waals (vdW) forces, we explore the possibility for constructing moire covalent super lattices by fluorinating twisted bilayer graphene. With first principle calculations, we demonstrate that fluorination of twisted bilayer graphene (TBG) can induce covalent bonds between adjacent layers, transforming the vdW-dominated interactions. This results in enhanced modulation of the electronic structure, with abundant flat bands across the spectrum. Our findings suggest that cova lent moire superlattices offer new platforms for exploring correlated quantum phenomena and moire covalent chemistry.

cond-mat.str-el↗

arXiv2024

Engineering 2D square lattice Hubbard models in 90$^\circ$ twisted Ge/SnX (X=S, Se) moir\'e supperlattices

Due to the large-period superlattices emerging in moire two-dimensional (2D) materials, electronic states in such systems exhibit low energy flat bands that can be used to simulate strongly correlated physics in a highly tunable setup. While many investigations have thus far focused on moire flat bands and emergent correlated electron physics in triangular, honeycomb and quasi-one-dimensional lattices, tunable moire realizations of square lattices subject to strong correlations remain elusive. Here we propose a feasible scheme to construct moire square lattice systems by twisting two or more layers of 2D materials in a rectangular lattice by 90 degrees. We demonstrate the concept with twisted GeX/SnX (X=S, Se) moire superlattices and calculate their electronic structures from first principles. We show that the lowest conduction flat band in these systems can be described by a square lattice Hubbard model with parameters which can be controlled by varying the choice of host materials, number of layers, and external electric fields. In particular, twisted double bilayer GeSe realizes a square lattice Hubbard model with strong frustration due to the next nearest neighbour hopping that could host unconventional superconductivity{, in close analogy to the Hubbard model for copper-oxygen planes of cuprate high-temperature superconductors}. The presented scheme uses 90-degree twisted 2D materials with rectangular unit cells as a promising platform for realizing the physical phenomena of square lattice Hubbard models, establishing a new route for studying its rich phase diagram of magnetism, charge order, and unconventional superconductivity in a highly tunable setting.

cond-mat.str-el↗

arXiv2023

Room-temperature correlated states in twisted bilayer MoS$_2$

Moir\'e superlattices have emerged as an exciting condensed-matter quantum simulator for exploring the exotic physics of strong electronic correlations. Notable progress has been witnessed, but such correlated states are achievable usually at low temperatures. Here, we report the transport evidences of room-temperature correlated electronic states and layer-hybridized SU(4) Hubbard model simulator in AB-stacked MoS$_2$ homo-bilayer moir\'e superlattices. Correlated insulating states at moir\'e band filling factors v = 1, 2, 3 are unambiguously established in twisted bilayer MoS$_2$. Remarkably, the correlated electronic states can persist up to a record-high critical temperature of over 285 K. The realization of room-temperature correlated states in twisted bilayer MoS$_2$ can be understood as the cooperation effects of the stacking-specific atomic reconstruction and the resonantly enhanced interlayer hybridization, which largely amplify the moir\'e superlattice effects on electronic correlations. Furthermore, extreme large non-linear Hall responses up to room-temperature are uncovered near correlated insulating states, demonstrating the quantum geometry of moir\'e flat conduction band.

cond-mat.mtrl-sci↗

arXiv2023

Phonon-Enhanced Nonlinearities in Hexagonal Boron Nitride

We investigate optical nonlinearities that are induced and enhanced due to the strong phonon resonance in hexagonal boron nitride. We predict and observe large sub-picosecond duration signals due to four-wave mixing (FWM) during resonant excitation. The resulting FWM signal allows for time-resolved observation of the crystal motion. In addition, we observe enhancements of third-harmonic generation with resonant pumping at the hBN transverse optical phonon. Phonon-induced nonlinear enhancements are also predicted to yield large increases in high-harmonic efficiencies.

physics.optics↗

arXiv2023

Link between interlayer hybridization and ultrafast charge transfer in WS$_2$-graphene heterostructures

Ultrafast charge separation after photoexcitation is a common phenomenon in various van-der-Waals (vdW) heterostructures with great relevance for future applications in light harvesting and detection. Theoretical understanding of this phenomenon converges towards a coherent mechanism through charge transfer states accompanied by energy dissipation into strongly coupled phonons. The detailed microscopic pathways are material specific as they sensitively depend on the band structures of the individual layers, the relative band alignment in the heterostructure, the twist angle between the layers, and interlayer interactions resulting in hybridization. We used time- and angle-resolved photoemission spectroscopy combined with tight binding and density functional theory electronic structure calculations to investigate ultrafast charge separation and recombination in WS$_2$-graphene vdW heterostructures. We identify several avoided crossings in the band structure and discuss their relevance for ultrafast charge transfer. We relate our own observations to existing theoretical models and propose a unified picture for ultrafast charge transfer in vdW heterostructures where band alignment and twist angle emerge as the most important control parameters.

cond-mat.mtrl-sci↗

arXiv2022

Ultrafast Spin Dynamics and Photoinduced Insulator-to-Metal Transition in $\alpha$-$RuCl_3$

Laser-induced ultrafast demagnetization is a phenomenon of utmost interest and attracts significant attention because it enables potential applications in ultrafast optoelectronics and spintronics. As a spin-orbit coupling assisted magnetic insulator, $\alpha$-$RuCl_3$ provides an attractive platform to explore the physics of electronic correlations and related unconventional magnetism. Using time-dependent density functional theory, we explore the ultrafast laser-induced dynamics of the electronic and magnetic structures in $\alpha$-$RuCl_3$. Our study unveils that laser pulses can introduce ultrafast demagnetizations in $\alpha$-$RuCl_3$, accompanied by an out-of-equilibrium insulator-to-metal transition in a few tens of femtoseconds. The spin response significantly depends on the laser wavelength and polarization on account of the electron correlations, band renormalizations and charge redistributions. These findings provide physical insights into the coupling between the electronic and magnetic degrees of freedom in $\alpha$-$RuCl_3$ and shed light on suppressing the long-range magnetic orders and reaching a proximate spin liquid phase for two-dimensional magnets on an ultrafast timescale.

cond-mat.mtrl-sci↗

arXiv2022

Moiré Engineering of Nonsymmorphic Symmetries and Hourglass Superconductors

Moiré heterostructures hold the promise to provide platforms to tailor strongly correlated and topological states of matter. Here, we theoretically propose the emergence of an effective, rectangular moiré lattice in twisted bilayers of SnS with nonsymmorphic symmetry. Based on first-principles calculations, we demonstrate that strong intrinsic spin-orbit interactions render this tunable platform a moiré semimetal that hosts 2D hourglass fermions protected by time-reversal symmetry $\mathcal{T}$ and the nonsymmorphic screw rotation symmetry $\widetilde{\mathcal{C}}_{2y}$. We show that topological Fermi arcs connecting pairs of Weyl nodal points in the hourglass dispersion are preserved for weak electron-electron interactions, particularly in regions of superconducting order that emerge in the phase diagram of interaction strength and filling. Our work established moiré engineering as an inroad into the realm of correlated topological semimetals and may motivate further topology related researches in moiré heterostructures.

cond-mat.mes-hall↗

arXiv2022

Layer-by-Layer Epitaxy of Multilayer MoS2 Wafers

Two-dimensional (2D) semiconductor of MoS2 has great potential for advanced electronics technologies beyond silicon1-9. So far, high-quality monolayer MoS2 wafers10-12 are already available and various demonstrations from individual transistors to integrated circuits have also been shown13-15. In addition to the monolayer, multilayers have narrower band gaps but improved carrier mobilities and current capacities over the monolayer5,16-18. However, achieving high-quality multilayer MoS2 wafers remains a challenge. Here we report the growth of high quality multilayer MoS2 4-inch wafers via the layer-by-layer epitaxy process. The epitaxy leads to well-defined stacking orders between adjacent epitaxial layers and offers a delicate control of layer numbers up to 6. Systematic evaluations on the atomic structures and electronic properties were carried out for achieved wafers with different layer numbers. Significant improvements on device performances were found in thicker-layer field effect transistors (FETs), as expected. For example, the average field-effect mobility (μFE) at room temperature (RT) can increase from ~80 cm2V-1s-1 for monolayer to ~110/145 cm2V-1s-1 for bilayer/trilayer devices. The highest RT μFE=234.7 cm2V-1s-1 and a record-high on-current densities of 1.704 mAμm-1 at Vds=2 V were also achieved in trilayer MoS2 FETs with a high on/off ratio exceeding 107. Our work hence moves a step closer to practical applications of 2D MoS2 in electronics.

physics.app-ph↗

arXiv2022

Moiré Engineering of Spin-Orbit Coupling in Twisted Platinum Diselenide

We study the electronic structure and correlated phases of twisted bilayers of platinum diselenide using large-scale ab initio simulations combined with the functional renormalization group. PtSe$_2$ is a group-X transition metal dichalcogenide, which hosts emergent flat bands at small twist angles in the twisted bilayer. Remarkably, we find that moiré engineering can be used to tune the strength of Rashba spin-orbit interactions, altering the electronic behavior in a novel manner. We reveal that an effective triangular lattice with a twist-controlled ratio between kinetic and spin-orbit coupling scales can be realized. Even dominant spin-orbit coupling can be accessed in this way and we discuss consequences for the interaction driven phase diagram, which features pronounced exotic superconducting and entangled spin-charge density waves.

cond-mat.str-el↗