arXiv subjects

Wenhui Duan

Publications and source records attributed to Wenhui Duan.

At least 73 records · Page 4Linked to original sources

arXiv2023

Floquet engineering of black phosphorus upon below-gap pumping

Time-periodic light field can dress the electronic states and lead to light-induced emergent properties in quantum materials. While below-gap pumping is regarded favorable for Floquet engineering, so far direct experimental evidence of momentum-resolved band renormalization still remains missing. Here, we report experimental evidence of light-induced band renormalization in black phosphorus by pumping at photon energy of 160 meV which is far below the band gap, and the distinction between below-gap pumping and near-resonance pumping is revealed. Our work demonstrates light-induced band engineering upon below-gap pumping, and provides insights for extending Floquet engineering to more quantum materials.

cond-mat.mes-hall↗

arXiv2023

Direct visualization of electric current induced dipoles of atomic impurities

Learning the electron scattering around atomic impurities is a fundamental step to fully understand the basic electronic transport properties of realistic conducting materials. Although many efforts have been made in this field for several decades, atomic scale transport around single point-like impurities has yet been achieved. Here, we report the direct visualization of the electric current induced dipoles around single atomic impurities in epitaxial bilayer graphene by multi-probe low temperature scanning tunneling potentiometry as the local current density is raised up to around 25 A/m, which is considerably higher than that in previous studies. We find the directions of these dipoles which are parallel or anti-parallel to local current are determined by the charge polarity of the impurities, revealing the direct evidence for the existence of the carrier density modulation effect proposed by Landauer in 1976. Furthermore, by $in$ $situ$ tuning local current direction with contact probes, these dipoles are redirected correspondingly. Our work paves the way to explore the electronic quantum transport phenomena at single atomic impurity level and the potential future electronics toward or beyond the end of Moore's Law.

cond-mat.mes-hall↗

arXiv2023

Generalization of the Nested Wilson Loop Formalism in Topological Dirac Semimetals with Higher-order Fermi Arcs

We generalize the nested Wilson loop formalism, which has been playing an important role in the study of topological quadrupole insulators, to two-dimensional (2D) and 3D nonsymmorphic materials with higher-order topology. In particular, certain 3D Dirac semimetals exhibit 1D higher-order Fermi arc (HOFA) states localizing on hinges where two surfaces meet and connecting the projection of the bulk Dirac points. We discover that the generalized nested Berry phase (gNBP) derived from this formalism is the bulk topological indicator determining the existence/absence of HOFAs, revealing a direct bulk-hinge correspondence in 3D Dirac semimetals. Finally, we study the Dirac semimetals NaCuSe and KMgBi based on first-principles calculations and explicitly show that the change in gNBP adjacent to the Dirac point corresponds to the termination of HOFAs at the projection of Dirac points on the hinge. Our findings not only improve the understanding of the bulk-hinge correspondence in topological Dirac semimetals but also provide a general formalism for studying the higher-order topology in nonsymmorphic systems.

cond-mat.mes-hall↗

arXiv2023

A volatile polymer stamp for large-scale, etching-free, and ultraclean transfer and assembly of two-dimensional materials and its heterostructures

The intact transfer and assembly of two-dimensional (2D) materials and their heterostructures are critical for their integration into advanced electronic and optical devices. Herein, we report a facile technique called volatile polymer stamping (VPS) to achieve efficient transfer of 2D materials and assembly of large-scale heterojunctions with clean interfaces. The central feature of the VPS technique is the use of volatile polyphthalaldehyde (PPA) together with hydrophobic polystyrene (PS). While PS enables the direct delamination of 2D materials from hydrophilic substrates owing to water intercalation, PPA can protect 2D materials from solution attack and maintain their integrity during PS removal. Thereafter, PPA can be completely removed by thermal annealing at 180 °C. The proposed VPS technique overcomes the limitations of currently used transfer techniques, such as chemical etching during the delamination stage, solution tearing during cleaning, and contamination from polymer residues.

physics.app-ph↗

arXiv2023

Reliable Synthesis of Large-Area Monolayer WS2 Single Crystals, Films, and Heterostructures with Extraordinary Photoluminescence Induced by Water Intercalation

Two-dimensional (2D) transition metal dichalcogenides (TMDs) hold great potential for future low-energy optoelectronics owing to their unique electronic, optical, and mechanical properties. Chemical vapor deposition (CVD) is the technique widely used for the synthesis of large-area TMDs. However, due to high sensitivity to the growth environment, reliable synthesis of monolayer TMDs via CVD remains challenging. Here we develop a controllable CVD process for large-area synthesis of monolayer WS2 crystals, films, and in-plane graphene-WS2 heterostructures by cleaning the reaction tube with hydrochloric acid, sulfuric acid and aqua regia. The concise cleaning process can remove the residual contaminates attached to the CVD reaction tube and crucibles, reducing the nucleation density but enhancing the diffusion length of WS2 species. The photoluminescence (PL) mappings of a WS2 single crystal and film reveal that the extraordinary PL around the edges of a triangular single crystal is induced by ambient water intercalation at the WS2-sapphire interface. The extraordinary PL can be controlled by the choice of substrates with different wettabilities.

cond-mat.mtrl-sci↗

arXiv2023

Intrinsic Nonlinear Hall Detection of the Néel Vector for Two-Dimensional Antiferromagnetic Spintronics

The respective unique merit of antiferromagnets and two-dimensional (2D) materials in spintronic applications inspire us to exploit 2D antiferromagnetic spintronics. However, the detection of the Néel vector in 2D antiferromagnets remains a great challenge because the measured signals usually decrease significantly in the 2D limit. Here we propose that the Néel vector of 2D antiferromagnets can be efficiently detected by the intrinsic nonlinear Hall (INH) effect which exhibits unexpected significant signals. As a specific example, we show that the INH conductivity of the monolayer manganese chalcogenides Mn$X$ ($X$=S, Se, Te) can reach the order of nm$\cdot$mA/V$^2$, which is orders of magnitude larger than experimental values of paradigmatic antiferromagnetic spintronic materials. The INH effect can be accurately controlled by shifting the chemical potential around the band edge, which is experimentally feasible via electric gating or charge doping. Moreover, we explicitly demonstrate its $2π$-periodic dependence on the Néel vector orientation based on an effective $k.p$ model. Our findings enable flexible design schemes and promising material platforms for spintronic memory device applications based on 2D antiferromagnets.

cond-mat.mtrl-sci↗

arXiv2023

Revealing the two-dimensional electronic structure and anisotropic superconductivity in a natural van der Waals superlattice (PbSe)$_{1.14}$NbSe$_2$

Van der Waals superlattices are important for tailoring the electronic structures and properties of layered materials. Here we report the superconducting properties and electronic structure of a natural van der Waals superlattice (PbSe)$_{1.14}$NbSe$_2$. Anisotropic superconductivity with a transition temperature $T_c$ = 5.6 $\pm$ 0.1 K, which is higher than monolayer NbSe$_2$, is revealed by transport measurements on high-quality samples. Angle-resolved photoemission spectroscopy (ARPES) measurements reveal the two-dimensional electronic structure and a charge transfer of 0.43 electrons per NbSe$_2$ unit cell from the blocking PbSe layer. In addition, polarization-dependent ARPES measurements reveal a significant circular dichroism with opposite contrast at K and K' valleys, suggesting a significant spin-orbital coupling and distinct orbital angular momentum. Our work suggests natural van der Waals superlattice as an effective pathway for achieving intriguing properties distinct from both the bulk and monolayer samples.

cond-mat.supr-con↗

arXiv2023

Distinguishing and controlling Mottness in 1T-TaS$_2$ by ultrafast light

Distinguishing and controlling the extent of Mottness is important for materials where the energy scales of the onsite Coulomb repulsion U and the bandwidth W are comparable. Here we report the ultrafast electronic dynamics of 1T-TaS$_2$ by ultrafast time- and angle-resolved photoemission spectroscopy. A comparison of the electron dynamics for the newly-discovered intermediate phase (I-phase) as well as the low-temperature commensurate charge density wave (C-CDW) phase shows distinctive dynamics. While the I-phase is characterized by an instantaneous response and nearly time-resolution-limited fast relaxation (~200 fs), the C-CDW phase shows a delayed response and a slower relaxation (a few ps). Such distinctive dynamics refect the different relaxation mechanisms and provide nonequilibrium signatures to distinguish the Mott insulating I-phase from the C-CDW band insulating phase. Moreover, a light-induced bandwidth reduction is observed in the C-CDW phase, pushing it toward the Mott insulating phase. Our work demonstrates the power of ultrafast light-matter interaction in both distinguishing and controlling the extent of Mottness on the ultrafast timescale.

cond-mat.mes-hall↗

arXiv2023

Efficient hybrid density functional calculation by deep learning

Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method (named DeepH-hybrid) to learn the hybrid-functional Hamiltonian from self-consistent field calculations of small structures, and apply the trained neural networks for efficient electronic-structure calculation by passing the self-consistent iterations. The method is systematically checked to show high efficiency and accuracy, making the study of large-scale materials with hybrid-functional accuracy feasible. As an important application, the DeepH-hybrid method is applied to study large-supercell Moiré twisted materials, offering the first case study on how the inclusion of exact exchange affects flat bands in the magic-angle twisted bilayer graphene.

cond-mat.mtrl-sci↗

arXiv2023

Pseudospin-selective Floquet band engineering in black phosphorus

Time-periodic light field has emerged as a control knob for manipulating quantum states in solid-state materials, cold atoms and photonic systems via hybridization with photon-dressed Floquet states in the strong coupling limit, dubbed as Floquet engineering. Such interaction leads to tailored properties of quantum materials, for example, modifications of the topological properties of Dirac materials and modulation of the optical response. Despite extensive research interests over the past decade, there is no experimental evidence of momentum-resolved Floquet band engineering of semiconductors, which is a crucial step to extend Floquet engineering to a wide range of solid-state materials. Here, based on time- and angle-resolved photoemission spectroscopy measurements, we report experimental signatures of Floquet band engineering in a model semiconductor - black phosphorus. Upon near-resonance pumping at photon energy of 340 to 440 meV, a strong band renormalization is observed near the band edges. In particular, light-induced dynamical gap opening is resolved at the resonance points, which emerges simultaneously with the Floquet sidebands. Moreover, the band renormalization shows a strong selection rule favoring pump polarization along the armchair direction, suggesting pseudospin selectivity for the Floquet band engineering as enforced by the lattice symmetry. Our work demonstrates pseudospin-selective Floquet band engineering in black phosphorus, and provides important guiding principles for Floquet engineering of semiconductors.

cond-mat.mtrl-sci↗

arXiv2022

Tunable Quantum Anomalous Hall Effects in Ferromagnetic van der Waals Heterostructures

The quantum anomalous Hall effect (QAHE) has unique advantages in topotronic applications, but it is still challenging to realize the QAHE with tunable magnetic and topological properties for building functional devices. Through systematic first-principles calculations, we predict that the in-plane magnetization induced QAHE with Chern numbers C = $\pm$1 and the out-of-plane magnetization induced QAHE with high Chern numbers C = $\pm$3 can be realized in a single material candidate, which is composed of van der Waals (vdW) coupled Bi and MnBi$_2$Te$_4$ monolayers. The switching between different phases of QAHE can be controllable by multiple ways, such as applying strain or (weak) magnetic field or twisting the vdW materials. The prediction of an experimentally available material system hosting robust, highly tunable QAHE will stimulate great research interest in the field. Our work opens a new avenue for the realization of tunable QAHE and provides a practical material platform for the development of topological electronics.

physics.comp-ph↗

arXiv2022

Deep-learning electronic-structure calculation of magnetic superstructures

Ab initio study of magnetic superstructures (e.g., magnetic skyrmion) is indispensable to the research of novel materials but bottlenecked by its formidable computational cost. For solving the bottleneck problem, we develop a deep equivariant neural network method (named xDeepH) to represent density functional theory Hamiltonian $H_\text{DFT}$ as a function of atomic and magnetic structures and apply neural networks for efficient electronic structure calculation. Intelligence of neural networks is optimized by incorporating a priori knowledge about the important locality and symmetry properties into the method. Particularly, we design a neural-network architecture fully preserving all equivalent requirements on $H_\text{DFT}$ by the Euclidean and time-reversal symmetries ($E(3) \times \{I, T\}$), which is essential to improve method performance. High accuracy (sub-meV error) and good transferability of xDeepH are shown by systematic experiments on nanotube, spin-spiral, and Moiré magnets, and the capability of studying magnetic skyrmion is also demonstrated. The method could find promising applications in magnetic materials research and inspire development of deep-learning ab initio methods.

physics.comp-ph↗

arXiv2022

Controllable chirality and band gap of quantum anomalous Hall insulators

Finding guiding principles to optimize properties of quantum anomalous Hall (QAH) insulators is of pivotal importance to fundamental science and applications. Here, we build a first-principles QAH material database of chirality and band gap, explore microscopic mechanisms determining the QAH material properties, and obtain a general physical picture that can comprehensively understand the QAH data. Our results reveal that the usually neglected Coulomb exchange is unexpectedly strong in a large class of QAH materials, which is the key to resolve experimental puzzles. Moreover, we identify simple indicators for property evaluation and suggest material design strategies to control QAH chirality and gap by tuning cooperative or competing contributions via magnetic co-doping, heterostructuring, spin-orbit proximity, etc. The work is valuable to future research of magnetic topological physics and materials.

cond-mat.mtrl-sci↗

arXiv2022

General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key challenging subject. Here we propose an E(3)-equivariant deep-learning framework to represent density functional theory (DFT) Hamiltonian as a function of material structure, which can naturally preserve the Euclidean symmetry even in the presence of spin-orbit coupling. Our DeepH-E3 method enables very efficient electronic-structure calculation at ab initio accuracy by learning from DFT data of small-sized structures, making routine study of large-scale supercells ($> 10^4$ atoms) feasible. Remarkably, the method can reach sub-meV prediction accuracy at high training efficiency, showing state-of-the-art performance in our experiments. The work is not only of general significance to deep-learning method development, but also creates new opportunities for materials research, such as building Moiré-twisted material database.

physics.comp-ph↗

arXiv2022

Berry-curvature-induced linear magnetotransport in magnetic Weyl semimetals

Magnetotransport such as the giant magnetoresistance and Hall effect lies at the heart of fundamental physics and technologies. Recently, some experiments have clearly demonstrated linear magnetotransport (LMT) proportional to magnetic field but the underlying physical mechanism is still unclear. In this work, we show that Berry curvature effect is a new mechanism dominating the LMT. The Berry-curvature-induced LMT widely exists in 66 out of 122 magnetic point groups. For typical magnetic Weyl semimetals Co$_3$Sn$_2$S$_2$ and ferromagnetic MnBi$_2$Te$_4$, Berry curvature induces LMT conductivities reaching orders of $10^4$ and $10^2$ ${\rm Ω^{-1}m^{-1}}$ per tesla, respectively, which are tunable through magnetization canting induced by moderate magnetic fields. We further reveal that Berry-curvature-induced LMT can be detected by Hall effect and especially intrinsic magnetoresistance exceeding $100\%$ per tesla insensitive to the sample quality. Our results agree with recent experiments and uncover the important role of Berry curvature in LMT.

cond-mat.mes-hall↗

arXiv2022

Deep-Learning Density Functional Theory Hamiltonian for Efficient ab initio Electronic-Structure Calculation

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of crystalline materials, aiming to bypass the computationally demanding self-consistent field iterations of DFT and substantially improve the efficiency of ab initio electronic-structure calculations. A general framework is proposed to deal with the large dimensionality and gauge (or rotation) covariance of DFT Hamiltonian matrix by virtue of locality and is realized by the message passing neural network for deep learning. High accuracy, high efficiency and good transferability of the DeepH method are generally demonstrated for various kinds of material systems and physical properties. The method provides a solution to the accuracy-efficiency dilemma of DFT and opens opportunities to explore large-scale material systems, as evidenced by a promising application to study twisted van der Waals materials.

cond-mat.mtrl-sci↗

arXiv2022

Coexistence of extended flat band and Kekulé order in Li-intercalated graphene

Doping graphene near the 1/4 filling to shift the extended flat band and van Hove singularity below E$_F$ has been highly desirable. Here we report the experimental observation of an extended flat band below E$_F$ in Li-intercalated graphene. Strong electron-phonon interaction is clearly identified by notable kinks in the band dispersion. Moreover, the evolution of the band structure upon Li intercalation shows that the extended flat band and the Kekulé order emerge simultaneously. Our work provides opportunities for investigating flat band related instabilities and its interplay with the Kekulé order

cond-mat.mes-hall↗

arXiv2022

Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation

Effects of three-point direct correlation on properties of the phase field crystal (PFC) modeling are examined, for the control of various ordered and disordered phases and their coexistence in both three-dimensional and two-dimensional systems. Such effects are manifested via the corresponding gradient nonlinearity in the PFC free energy functional that is derived from classical density functional theory. Their significant impacts on the stability regimes of ordered phases, phase diagrams, and elastic properties of the system, as compared to those of the original PFC model, are revealed through systematic analyses and simulations. The nontrivial contribution from three-point direct correlation leads to the variation of the critical point of order-disorder transition to which all the phase boundaries in the temperature-density phase diagram converge. It also enables the variation and control of system elastic constants over a substantial range as needed in modeling different types of materials with the same crystalline structure but different elastic properties. The capability of this PFC approach in modeling both solid and soft matter systems is further demonstrated through the effect of three-point correlation on controlling the vapor-liquid-solid coexistence and transitions for body-centered cubic (bcc) phase and on achieving the liquid-stripe or liquid-lamellar phase coexistence. All these provide a valuable and efficient method for the study of structural ordering and evolution in various types of material systems.

cond-mat.mtrl-sci↗