arXiv subjects

Shengjun Yuan

Publications and source records attributed to Shengjun Yuan.

At least 19 recordsLinked to original sources

arXiv2026

Tunable topological narrow bands in twisted bilayer-trilayer graphene

We investigate the low-energy band structure and topology of twisted bilayer--trilayer graphene with four stacking configurations: AB--ABC, BA--ABC, AB--ABA, and BA--ABA. Using both tight-binding and continuum models, we first establish that the two approaches show good agreement in the band structure in low-energy regime. We then study the evolution of the flat bands and their valley Chern numbers as functions of twist angle, perpendicular electric field, and the self-consistent Hartree potential. At relatively large twist angles and under electric field, we find a topological transition between the narrow bands, with the total Chern number of the flat bands following the Chern number sum rules derived from the chiral-limit description. We also observe another type of topological transition when the flat bands hybridize with adjacent remote bands, where gap closing and reopening processes lead to Chern number and charge density transfer. By constructing topological phase diagrams in the space of twist angle and electric field, we show that the perpendicular electric field provides an efficient tuning knob for controlling the stability and transitions of the Chern bands. Finally, we find that the Hartree potential mainly induce weak band shifts and reshaping in the narrow bands. However, with a combination of Hartree potential and the electric fields, the narrow bands show rich topological phase diagram. Our results clarify the interplay between the stacking, twist angle and electric field in manipulating the narrow bands and their topology in twisted bilayer--trilayer graphene, and provide guidance for engineering topological narrow bands with tunable Chern numbers in realistic twisted multilayer graphene systems.

cond-mat.mes-hall↗

arXiv2026

Symmetry-directed electronic and optical properties in a two-dimensional square-lattice ZnPc-MOF

The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal dichalcogenides. This work explores a square-lattice system: the experimentally realized phthalocyanine-based metal-organic framework (ZnPc-MOF). Using group representation theory, we classify the electronic bands of ZnPc-MOF monolayer, AA- and AB-stacked bilayers, and twisted bilayers in terms of the irreducible representations (irreps) of their little groups. We find that bands in the AB-stacked bilayer remain two-fold degenerate along the $Y$ and $Y^{\prime}$ high-symmetry lines, as a consequence of the sole presence of two-dimensional irreps along these directions. We further derive optical transition selection rules to interpret the optical conductivity, revealing pronounced polarization-dependent optical responses. Additionally, we investigate the quasicrystalline electronic states in the 45$^{\circ}$ twisted bilayer (ZnPc-MOF quasicrystal) using the resonant coupling Hamiltonian. Compared to graphene quasicrystals, ZnPc-MOF quasicrystal exhibits weaker resonant coupling strengths, yet its quasicrystalline states lie closer to the Fermi energy, suggesting a greater contribution to low-energy electronic phenomena.

cond-mat.mtrl-sci↗

arXiv2026

Straintronics and twistronics in bilayer graphene

The interplay of twist and strain in bilayer graphene enables the formation of moir\'e patterns and narrow bands that host correlated and topological phases. While magic-angle twisted bilayer graphene has been widely studied, strain provides an additional and realistic control knob for band engineering. In this work, we first generate a global method to construct commensurate supercells for arbitrary twist and heterostrain. Then, using atomistic tight-binding and strain-extended continuum models to study the commensurate structures, we identify configurations that minimize the bandwidth beyond the magic angle. The results reveal a strong dependence of band narrowing and topology on strain type, magnitude, direction and lattice relaxation. Particularly, shear strain produces a stronger distortion than uniaxial strain. Including electron-electron interactions through a self-consistent Hartree potential shows that strain broadens the bare bands while reducing electrostatic renormalization. Strain also drives topological transitions as the narrow and remote bands hybridize, establishing twisted and strained bilayer graphene as a tunable platform for flat-band and topological phenomena.

cond-mat.mes-hall↗

arXiv2025

Large-scale stochastic propagation method beyond the sequential approach

The $O(N)$ stochastic propagation method, which relies on the numerical solution of the time-dependent Schr\"odinger equation using random initial states, is widely used in large-scale first-principles calculations. In this work, we eliminate the conventional sequential computation of intermediate states by introducing a concurrent strategy that minimizes information redundancy. The new method, in its state-, moment-, and energy-based implementations, not only surpasses the time step constraint of sequential propagation but also maintains precision within the framework of the Nyquist-Shannon sampling theorem. Systematic benchmarking on one billion atoms within the tight-binding model demonstrates that our new concurrent method achieves up to an order-of-magnitude speedup, enabling the rapid computation of a wide range of electronic, optical, and transport properties. This performance breakthrough offers valuable insights for enhancing other time-propagation algorithms, including those employed in large-scale stochastic density functional theory.

physics.comp-ph↗

arXiv2025

TBPLaS 2.0: a Tight-Binding Package for Large-scale Simulation

The common exact diagonalization-based techniques to solving tight-binding models suffer from O(N^2) and O(N^3) scaling with respect to model size in memory and CPU time, hindering their applications in large tight-binding models. On the contrary, the tight-binding propagation method (TBPM) can achieve linear scaling in both memory and CPU time, and is capable of handling large tight-binding models with billions of orbitals. In this paper, we introduce version 2.0 of TBPLaS, a package for large-scale simulation based on TBPM. This new version brings significant improvements with many new features. Existing Python/Cython modeling tools have been thoroughly optimized, and a compatible C++ implementation of the modeling tools is now available, offering efficiency enhancement of several orders. The solvers have been rewritten in C++ from scratch, with the efficiency enhanced by several times or even by an order of magnitude. The workflow of utilizing solvers has also been unified into a more comprehensive and consistent manner. New features include spin texture, Berry curvature and Chern number calculation, partial diagonalization for specific eigenvalues and eigenstates, analytical Hamiltonian, and GPU computing support. The documentation and tutorials have also been updated to the new version. In this paper, we discuss the revisions with respect to version 1.3 and demonstrate the new features. Benchmarks on modeling tools and solvers are also provided.

physics.comp-ph↗

arXiv2025

Pressure Tuning of Layer-hybridized Excitons in Trilayer WSe2

We demonstrate dynamic pressure tuning (0-6.6 GPa) of layer-hybridized excitons in AB-stacked trilayer WSe$_2$ via diamond-anvil-cell-integrated reflectance spectroscopy. Pressure-controlled interlayer coupling manifests in enhanced energy-level anti-crossings and oscillator strength redistribution, with Stark shift analysis revealing a characteristic dipole moment reduction of 11%. Notably, the hybridization strength between the intra- and interlayer excitons triples from $\sim$10 meV to above $\sim$30 meV, exhibiting a near-linear scaling of 3.5$\pm$0.2 meV/GPa. Spectral density simulations resolve four distinct components, i.e., intralayer ground/excited and interlayer ground/excited excitons, with their relative weights transitioning from one component dominant to strongly hybridized at higher pressures. Our findings highlight the potential for controlling excitonic properties and engineering novel optoelectronic devices through interlayer compression.

cond-mat.mtrl-sci↗

arXiv2024

Wave functions in the Critical Phase: a Planar \textit{Sierpi\'{n}ski} Fractal Lattice

Electronic states play a crucial role in many quantum systems of moire superlattices, quasicrystals, and fractals. As recently reported in \textit{Sierpi\'{n}ski} lattices [Phys. Rev. B 107, 115424 (2023)], the critical states are revealed by the energy level-correlation spectra, which are caused by the interplay between aperiodicity and determined self-similarity characters. In the case of the \textit{Sierpi\'{n}ski Carpet}, our results further demonstrate that there is some degree of spatial overlap between these electronic states. These states could be strongly affected by its `seed lattice' of the $generator$, and slightly modulated by the dilation pattern and the geometrical self-similarity level. These electronic states are multifractal by scaling the $q$-order inverse participation ratio or fractal dimension, which correlates with the subdiffusion behavior. In the $gene$ pattern, the averaged state-based multifractal dimension of second-order would increase as its \textit{Hausdoff dimension} increases. Our findings could potentially contribute to understanding quantum transports and single-particle quantum dynamics in fractals.

cond-mat.mes-hall↗

arXiv2024

Electronic states and quantum transport in bilayer graphene Sierpinski-carpet fractals

We construct Sierpinski-carpet (SC) based on AA or AB bilayer graphene by atom vacancies, namely, SC-AA and SC-AB, to investigate the effects of interlayer coupling on the electronic properties of fractals. Compared with monolayer graphene SC, their density of states have similar features, such as Van-Hove singularities and edge states corresponding to the central peaks near zero energy, but remarkable energy broadening of edge states emerges in SC-AA(AB). Calculated conductance spectrum shows that the conductance fluctuations still hold the Hausdorff fractal dimension behavior even with the interlayer coupling. Thus, the high correlation between quantum conductance and fractal geometry dimension is not affected by the interlayer coupling in bilayer graphene SC. We further reveal the quasi-eigenstates in fractal-like pressure-modulated bilayer graphene, namely, SC-pAA and SC-pAB. Numerical results show that the density of states of SC-pAA(pAB) show an asymptotic behavior to those of SC-AA(AB) especially for high energy quasi-eigenstates. Within a certain energy range, stronger pressure can lead to stronger localization, forming an efficient fractal space.

cond-mat.mes-hall↗

arXiv2024

Surface region band enhancement in noble gas adsorption assisted ARPES on kagome superconductor RbV3Sb5

Electronic states near surface regions can be distinct from bulk states, which are paramount in understanding various physical phenomena occurring at surfaces and in applications in semiconductors, energy, and catalysis. Here, we report an abnormal surface region band enhancement effect in angle-resolved photoemission spectroscopy on kagome superconductor RbV3Sb5, by depositing noble gases with fine control. In contrast to conventional surface contamination, the intensity of surface region Sb band can be enhanced more than three times with noble gas adsorption. In the meantime, a hole-dope effect is observed for the enhanced surface region band, with other bands hardly changing. The doping effect is more pronounced with heavier noble gases. We propose that noble gas atoms selectively fill into alkali metal vacancy sites on the surface, which improves the surface condition, boosts surface region bands, and effectively dopes it with the Pauli repulsion mechanism. Our results provide a novel and reversible way to improve surface conditions and tune surface region bands by controlled surface noble gas deposition.

cond-mat.mtrl-sci↗

arXiv2024

Optical properties and plasmons in moir\'e structures

The discoveries of numerous exciting phenomena in twisted bilayer graphene (TBG) are stimulating significant investigations on moir\'e structures that possess a tunable moir\'e potential. Optical response can provide insights into the electronic structures and transport phenomena of non-twisted and twisted moir\'e structures. In this article, we review both experimental and theoretical studies of optical properties such as optical conductivity, dielectric function, non-linear optical response, and plasmons in moir\'e structures composed of graphene, hexagonal boron nitride (hBN), and/or transition metal dichalcogenides (TMDCs). Firstly, a comprehensive introduction to the widely employed methodology on optical properties is presented. After, moir\'e potential induced optical conductivity and plasmons in non-twisted structures are reviewed, such as single layer graphene-hBN, bilayer graphene-hBN and graphene-metal moir\'e heterostructures. Next, recent investigations of twist-angle dependent optical response and plasmons are addressed in twisted moir\'e structures. Additionally, we discuss how optical properties and plasmons could contribute to the understanding of the many-body effects and superconductivity observed in moir\'e structures.

cond-mat.mtrl-sci↗

arXiv2023

Random Green's function method for large-scale electronic structure calculation

We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is calculated with the linear-scaling computational cost. We show the rGF method is generally applicable to the nonorthogonal localized basis, and circumvent the large Chebyshev expansion for the density matrix. As a demonstration, we implement rGF with density-functional Tight-Binding method and apply it to self-consistently calculate water clusters up 9984 H2Os. We find the rGF method combining with a simple fragment correction can reach an error of ~1meV per H2O in total energy, compared to the deterministic calculations, due to the self-average. The development of rGF method advances the stochastic electronic structure theory to a new stage of the efficiency and applicability.

cond-mat.mes-hall↗

arXiv2023

Tuning flat bands by interlayer interaction, spin-orbital coupling, and external fields in twisted homotrilayer MoS$_2$

Ultraflat bands have already been detected in twisted bilayer graphene and twisted bilayer transition-metal dichalcogenides, which provide a platform to investigate strong correlations. In this paper, the electronic properties of twisted trilayer molybdenum disulfide (TTM) are investigated via an accurate tight-binding Hamiltonian. We find that the highest valence bands are derived from the $\Gamma$-point of the constituent monolayer, and they exhibit a graphenelike dispersion or become isolated flat bands that are dependent on the starting stacking arrangements. The lattice relaxation, local deformation, and external fields can significantly tune the electronic structures of TTM. After introducing the spin-orbital coupling effect, we find a spin-valley-layer locking effect at the minimum of the conduction band at the $K$- and $K^\prime$-point of the Brillouin zone, which may provide a platform to study optical properties and magnetoelectric effects.

cond-mat.mtrl-sci↗

arXiv2023

Ferromagnetism and correlated insulating states in monolayer Mo33Te56

Kagome lattices have an inherent two-dimensional nature. Despite previous realizations in the monolayer limit, their abilities to drive emergent electronic states such as correlated insulators have remained unobserved. Here, we report the experimental realization of a new structural phase of monolayer Mo33Te56, characterized by its virtually global uniformity as a mirror-twin boundary loop superlattice embedded in an H-MoTe2 monolayer. Through a combination of scanning tunnelling microscopy (STM) and theoretical calculations, we unveil a kagome geometry along with multiple associated sets of kagome flat bands. Crucially, the partial filling of these kagome bands induces ferromagnetism as revealed by spin-polarized STM, and leads to a correlated insulating state exhibiting a hard gap as large as 15 meV. Our findings represent a major advance in kagome materials, offering a framework with clearer band structures and more intrinsic two-dimensional properties for exploring flat-band physics.

cond-mat.mtrl-sci↗

arXiv2023

Enhanced hydrogen-gas permeation through rippled graphene

The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measured for hydrogen-gas permeation through pristine graphene membranes. Herein, our density functional theory calculations show that ripples, which are ubiquitous in atomically thin crystals and mostly overlooked in the previous simulations, can significantly reduce the barriers for all steps constituting the mechanism of hydrogen-gas permeation through graphene membranes, including dissociation of hydrogen molecules, reconstruction of the dissociated hydrogen atoms and their flipping across graphene. Especially, the flipping barrier of hydrogen atoms from a cluster configuration is found to decrease rapidly down to <1 eV with increasing ripples' curvature. The estimated hydrogen permeation rates by fully considering the distribution of ripples with all realistic curvatures and the major reaction steps that occurred on them are quite close to the experimental measurements. Our work provides insights into the fundamental understanding of hydrogen-gas permeation through graphene membranes and emphasizes the importance of nanoscale non-flatness (ripples) in explaining many surface and transport phenomena (for example, functionalization, corrosion and separation) in graphene and other two-dimensional materials.

cond-mat.mtrl-sci↗

arXiv2023

Charge fluctuations, phonons and superconductivity in multilayer graphene

Motivated by the recent experimental detection of superconductivity in Bernal bilayer (AB) and rhombohedral trilayer (ABC) graphene, we study the emergence of superconductivity in multilayer graphene based on a Kohn-Luttinger (KL)-like mechanism in which the pairing glue is the screened Coulomb interaction. We find that electronic interactions alone can drive superconductivity in AB bilayer graphene and ABC trilayer graphene with the critical temperatures in good agreement with the experimentally observed ones, allowing us to further predict superconductivity from electronic interactions in Bernal ABA trilayer and ABAB tetralayer and rhombohedral ABCA tetralayer graphene. By comparing the critical temperatures ($T_c$) of these five non-twisted graphene stacks, we find that the ABC trilayer graphene possesses the highest $T_c\sim100$ mK. After considering the enhancement of superconductivity due to Ising spin-orbit coupling, we observe that the AB bilayer graphene has the largest enhancement in the critical temperature, increasing from 23 mK to 143 mK. The superconducting behaviors in these non-twisted graphene stacks could be explained by the order parameters (OPs). The OPs of Bernal stacks preserve intravalley $C_3$ symmetry, whereas rhombohedral stacks break it. In all stacks, the OPs have zeroes and change signs between valleys, which means that these multilayers of graphene are nodal spin-triplet superconductors. Moreover, dressing the purely electronic interaction with acoustic phonons, we observe minor changes of the critical temperatures in these five stacks. We adopt the KL-like mechanism to investigate the tendency of superconductivity in multilayer graphene without fitting parameters, which could provide guidance to future experiments exploring superconductivity in non-twisted graphene.

cond-mat.mes-hall↗

arXiv2023

Observation of Rydberg moir\'e excitons

Rydberg excitons, the solid-state counterparts of Rydberg atoms, have sparked considerable interest in harnessing their quantum application potentials, whereas a major challenge is realizing their spatial confinement and manipulation. Lately, the rise of two-dimensional moir\'e superlattices with highly tunable periodic potentials provides a possible pathway. Here, we experimentally demonstrate this capability through the observation of Rydberg moir\'e excitons (XRM), which are moir\'e trapped Rydberg excitons in monolayer semiconductor WSe2 adjacent to twisted bilayer graphene. In the strong coupling regime, the XRM manifest as multiple energy splittings, pronounced redshift, and narrowed linewidth in the reflectance spectra, highlighting their charge-transfer character where electron-hole separation is enforced by the strongly asymmetric interlayer Coulomb interactions. Our findings pave the way for pursuing novel physics and quantum technology exploitation based on the excitonic Rydberg states.

cond-mat.mes-hall↗

arXiv2023

Double Resonant Tunable Second Harmonic Generation in Two-dimensional Layered Materials through Band Nesting

We proposed a mechanism to generate giant anisotropic second harmonic nonlinear response via double resonance effect, achieved through band nesting via electronic bandstructure engineering. The ideal band setup would be a triplet of nested bands separated by the fundamental resonance energy, $\hbarω$. We demonstrate theoretically that the proposed phenomenon can be realized in bilayer SnS by band tuning with perpendicular electrical bias, which maximizes the second harmonic susceptibility by several orders of magnitude. Moreover, the tunability of the polarization anisotropy can be useful for realizing novel polarization-sensitive devices.

physics.optics↗

arXiv2023

A Time-Dependent Random State Approach for Large-scale Density Functional Calculations

We develop a self-consistent first-principle method based on the density functional theory. Physical quantities, such as the density of states, Fermi energy and electron density are obtained using a time-dependent random state method without diagonalization. The numerical error for calculating either global or local variables always scales as $1/\sqrt{SN_{e}}$, where $N_{e}$ is the number of electrons and $S$ is the number of random states, leading to a sublinear computational cost with the system size. In the limit of large systems, one random state could be enough to achieve reasonable accuracy. The method's accuracy and scaling properties are derived analytically and verified numerically in different condensed matter systems. Our time-dependent random state approach provides a powerful strategy for large-scale density functional calculations.

cond-mat.mes-hall↗