arXiv subjects

Mingwen Zhao

Publications and source records attributed to Mingwen Zhao.

At least 19 recordsLinked to original sources

arXiv2025

Spin-Locked Helical Currents and Charge-Neutral Spin-Channel Pumping in Altermagnetic Nanotubes

Altermagnetism has been widely explored in 3D and 2D crystals, but its one-dimensional realization remains largely unexplored. Here we propose an altermagnetic nanotube formed by rolling a 2D altermagnet, which converts \textcolor{black}{symmetry-enforced directional spin anisotropy in momentum space} into \textcolor{black}{spin--chirality locking in the screw-symmetric geometry}. Unlike curvature-induced magnetization in bent films, \textcolor{black}{the nanotube remains compensated and produces no net magnetization}. Two reciprocal effects emerge: (i) \textcolor{black}{spin-selective} injection drives a helical current whose handedness is fixed by the spin, yielding opposite-sign axial magnetic fields; and (ii) a time-varying axial flux generates a circumferential Faraday field that drives \textcolor{black}{equal and opposite axial charge currents in the two fixed spin channels, yielding a charge-neutral spin-channel current in the open-circuit weak-SOC limit}. \textcolor{black}{Explicit the first-principles calculations of the relaxed V$_2$Se$_2$O nanotube reveal spin-resolved helical $|\psi|^2$ modulations near both band edges, while a parent-monolayer Wannier--Boltzmann calculation quantifies the energy-dependent spin-odd transverse response and corresponding ideal thin-wall field scale.

cond-mat.mes-hall↗

arXiv2024

Orbital origin of magnetic moment enhancement induced by charge density wave in kagome FeGe

Interactions among various electronic states such as CDW, magnetism, and superconductivity are of high significance in strongly correlated systems. While significant progress has been made in understanding the relationship between CDW and superconductivity, the interplay between CDW and magnetic order remains largely elusive. Kagome lattices, which intertwine nontrivial topology, charge order, and magnetism, offer an ideal platform for such studies. The kagome magnet FeGe, hosting the unique coupling between CDW and magnetism, has recently garnered considerable attention in that respect. Here we reveal the significant role of the orbital coupling effect during the CDW phase transition, highlighting the orbital origin of the magnetic moment enhancement in FeGe. Our X ray absorption experiments and first principles calculations illuminate the temperature dependent behavior of Fe3d_Ge4p orbital hybridization and corroborate its pivotal impact on the magnetic properties of FeGe. These findings introduce an orbital dimension to the correlation between charge and magnetic degrees of freedom, advancing our understanding of the intriguing quantum phases resulting from this interplay.

cond-mat.str-el↗

arXiv2022

Orbital hybridization-driven charge density wave transition in CsV3Sb5 kagome superconductor

Owing to its inherent non-trivial geometry, the unique structural motif of the recently discovered Kagome topological superconductor AV3Sb5 is an ideal host of diverse topologically non-trivial phenomena, including giant anomalous Hall conductivity, topological charge order, charge density wave, and unconventional superconductivity. Despite possessing a normal-state CDW order in the form of topological chiral charge order and diverse superconducting gaps structures, it remains unclear how fundamental atomic-level properties and many-body effects including Fermi surface nesting, electron-phonon coupling, and orbital hybridization contribute to these symmetry-breaking phenomena. Here, we report the direct participation of the V3d-Sb5p orbital hybridization in mediating the CDW phase transition in CsV3Sb5. The combination of temperature-dependent X-ray absorption and first principles studies clearly indicate the Inverse Star of David structure as the preferred reconstruction in the low-temperature CDW phase. Our results highlight the critical role that Sb orbitals plays and establish orbital hybridization as the direct mediator of the CDW states and structural transition dynamics in Kagome unconventional superconductors. This is a significant step towards the fundamental understanding and control of the emerging correlated phases from the Kagome lattice through the orbital interactions and provide promising approaches to novel regimes in unconventional orders and topology.

cond-mat.supr-con↗

arXiv2021

OnionNet-2: A Convolutional Neural Network Model for Predicting Protein-Ligand Binding Affinity based on Residue-Atom Contacting Shells

One key task in virtual screening is to accurately predict the binding affinity ($\triangle$$G$) of protein-ligand complexes. Recently, deep learning (DL) has significantly increased the predicting accuracy of scoring functions due to the extraordinary ability of DL to extract useful features from raw data. Nevertheless, more efforts still need to be paid in many aspects, for the aim of increasing prediction accuracy and decreasing computational cost. In this study, we proposed a simple scoring function (called OnionNet-2) based on convolutional neural network to predict $\triangle$$G$. The protein-ligand interactions are characterized by the number of contacts between protein residues and ligand atoms in multiple distance shells. Compared to published models, the efficacy of OnionNet-2 is demonstrated to be the best for two widely used datasets CASF-2016 and CASF-2013 benchmarks. The OnionNet-2 model was further verified by non-experimental decoy structures from docking program and the CSAR NRC-HiQ data set (a high-quality data set provided by CSAR), which showed great success. Thus, our study provides a simple but efficient scoring function for predicting protein-ligand binding free energy.

q-bio.QM↗

arXiv2021

Quantitative Interpretations of Energetic Features and Key Residues at SARS Coronavirus Spike Receptor-Binding Domain and ACE2 Receptor Interface

The wide spread of coronavirus disease 2019 (COVID-19) has declared a global health emergency. As one of the most important targets for antibody and drug developments, Spike RBD-ACE2 interface has received extensive attention. Here, using molecular dynamics simulations, we explicitly evaluated the binding energetic features of the RBD-ACE2 complex of both SARS-CoV and SARS-CoV-2 to find the key residues. Although the overall ACE2-binding mode of the SARS-CoV-2 RBD is nearly identical to that of the SARS-CoV RBD, the difference in binding affinity is as large as -16.35 kcal/mol. Energy decomposition analyses identified three binding patches in the SARS-CoV-2 RBD and eleven key residues (Phe486, Tyr505, Asn501, Tyr489, Gln493, Leu455 and etc) which are believed to be the main targets for drug development. The dominating forces are from van der Waals attractions and dehydration of these residues. It is also worth mention that we found seven mutational sites (Lys417, Leu455, Ala475, Gly476, Glu484, Gln498 and Val503) on SARS-CoV-2 which unexpectedly weakened the RBD-ACE2 binding. Very interestingly, the most repulsive residue at the RBD-ACE2 interface (E484), is found to be mutated in the latest UK variant, B1.1.7, cause complete virus neutralization escapes from highly neutralizing COVID-19 convalescent plasma. Our present results indicate that at least from the energetic point of view such E484 mutation may have beneficial effects on ACE2 binding. The present study provides a systematical understanding, from the energetic point of view, of the binding features of SARS-CoV-2 RBD with ACE2 acceptor. We hope that the present findings of three binding patches, key attracting residues and unexpected mutational sites can provide insights to the design of SARS-CoV-2 drugs and identification of cross-active antibodies.

q-bio.BM↗

arXiv2020

Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles

Recent discovery of topological superconductors (TSCs) has sparked enormous interest. Realization of TSC requires a delicate tuning of multiple microscopic parameters, which remains a great challenge. Here, we develop a first-principles approach to quantify realistic conditions of TSC by solving self-consistently Bogoliubov-de Gennes equation based on Wannier function construction of band structure, in presence of Rashba spin-orbit coupling, Zeeman splitting and electron-phonon coupling. We further demonstrate the power of this new method by predicting the Mn-doped GeTe (Ge$_{1-x}$Mn$_x$Te) monolayer - a well-known dilute magnetic semiconductor showing superconductivity under hole doping - to be a Class D TSC with Chern number of -1 and chiral Majorana edge modes. By constructing a first-principles phase diagram in the parameter space of temperature and Mn concentration, we propose the TSC phase can be induced at a lower-limit transition temperature of ~40 mK and the Mn concentration of $x$~0.015%. Our approach can be generally applied to TSCs with a phonon-mediated pairing, providing useful guidance for future experiments.

cond-mat.supr-con↗

arXiv2019

Tungsten Boride: a 2D Multiple Dirac Semimetal for Hydrogen Evolution Reaction

Here, we propose a two-dimensional tungsten boride (WB4) lattice, with the Gibbs free energy for the adsorption of atomic hydrogen, tending to be the ideal value of 0 eV at 3% strained state, to host a better hydrogen evolution reaction activity. Based on first-principles calculations, it is demonstrated that the multiple d-p-pi and d-p-sigma Dirac conjugations of WB4 lattice ensures its excellent electronic transport characteristics. Meanwhile, coupling with the d-orbitals of W, the p-orbitals of borophene subunits in WB4 lattice can modulate the d band center to get a good HER performance. Our results not only provide a versatile platform for hosting multiple Dirac semimetal states with a sandwich configuration, but also offer a guiding principle for discovering the relationship between intrinsic properties of the active centre and the catalytic activity of metal layer from the emerging field of low-dimensional noble-metal-free lattices.

cond-mat.mtrl-sci↗

arXiv2018

Electronic properties of a $π$-conjugated Cairo pentagonal lattice: Direct band gap, ultrahigh carrier mobility and slant Dirac cones

Two-dimensional (2D) lattices composed exclusively of pentagons represent an exceptional structure of materials correlated to the famous pentagonal tiling problem in mathematics, but their $π$-conjugation and the related electronic properties have never been reported. Here, we propose a tight-binding (TB) model for a 2D Cairo pentagonal lattice and demonstrate that $p$-$d$ $π$-conjugation in the unique framework leads to intriguing properties, such as an intrinsic direct band gap, ultra-high carrier mobility and even slant Dirac cones. On the basis of first-principles calculations, we predict a candidate material, 2D penta-NiP$_2$ monolayer, derivated from bulk NiP$_2$ crystal, to realize the predictions of the TB model. It has ultra-high carrier mobility ($\sim$$10^5-10^6$ $cm^2V^{-1}s^{-1}$) comparable to that of graphene and an intrinsic direct band gap of 0.818 eV, which are long desired for high-speed electronic devices. The stability and possible synthetic routes of penta-NiP$_2$ monolayer are also discussed.

cond-mat.mtrl-sci↗

arXiv2017

Superconducting Two-Dimensional Metal-Organic Framework

Superconductivity is a fascinating quantum phenomenon characterized by zero electrical resistance and the Meissner effect. To date, several distinct families of superconductors (SCs) have been discovered. These include three-dimensional (3D) bulk SCs in both inorganic and organic materials as well as two-dimensional (2D) thin film SCs but only in $inorganic$ materials. Here we predict superconductivity in 2D and 3D $organic$ metal-organic frameworks by using first-principles calculations. We show that the highly conductive and recently synthesized Cu-benzenehexathial (BHT) is a Bardeen-Cooper-Schrieffer SC. Remarkably, the monolayer Cu-BHT has a critical temperature ($T_{c}$) of 4.43 K while $T_{c}$ of bulk Cu-BHT is 1.58 K. Different from the enhanced $T_{c}$ in 2D inorganic SCs which is induced by interfacial effects, the $T_{c}$ enhancement in this 2D organic SC is revealed to be the out-of-plane soft-mode vibrations, analogous to surface mode enhancement originally proposed by $Ginzburg$. Our findings not only shed new light on better understanding 2D superconductivity, but also open a new direction to search for SCs by interface engineering with organic materials.

cond-mat.mtrl-sci↗

arXiv2017

Tuning of Interlayer Coupling in Large-Area Graphene/WSe2 van der Waals Heterostructure via Ion Irradiation: Optical Evidences and Photonic Applications

Van der Waals (vdW) heterostructures are receiving great attentions due to their intriguing properties and potentials in many research fields. The flow of charge carriers in vdW heterostructures can be efficiently rectified by the inter-layer coupling between neighboring layers, offering a rich collection of functionalities and a mechanism for designing atomically thin devices. Nevertheless, non-uniform contact in larger-area heterostructures reduces the device efficiency. In this work, ion irradiation had been verified as an efficient technique to enhance the contact and interlayer coupling in the newly developed graphene/WSe2 hetero-structure with a large area of 10 mm x 10 mm. During the ion irradiation process, the morphology of monolayer graphene had been modified, promoting the contact with WSe2. Experimental evidences of the tunable interlayer electron transfer are displayed by investigation of photoluminescence and ultrafast absorption of the irradiated heterostructure. Besides, we have found that in graphene/WSe2 heterostructure, graphene serves as a fast channel for the photo-excited carriers to relax in WSe2, and the nonlinear absorption of WSe2 could be effectively tuned by the carrier transfer process in graphene, enabling specific optical absorption of the heterostructure in comparison with separated graphene or WSe2. On the basis of these new findings, by applying the ion beam modified graphene/WSe2 heterostructure as a saturable absorber, Q-switched pulsed lasing with optimized performance has been realized in a Nd:YAG waveguide cavity. This work paves the way towards developing novel devices based on large-area heterostructures by using ion beam irradiation.

cond-mat.mes-hall↗

arXiv2016

Dirac node lines in a two-dimensional bipartite square lattice

As a new type of quantum matter, Dirac node line (DNL) semimetals are currently attracting widespread interest in condensed matter physics and material science. The DNL featured by a closed line consisting of linear band crossings in the lattice momentum space are mostly predicted in three-dimensional materials. Here, we propose tight-binding (TB) models of pz/px,y or pz/s orbitals in a two-dimensional (2D) bipartite square lattice for the 2D version of DNL semimetals. The DNL states in these models are caused by the inversion of the bands with different symmetries and thus robust again spin-orbit coupling (SOC). By means of first-principles calculations, we demonstrate two candidate 2D materials of these models: Be2C and BeH2 monolayers, which have Fermi circles centered at Γ (0,0) and K (1/2, 1/2) points, respectively. The topological nontriviality is verified by the non-zero topological invariant and the edge states. This work opens an avenue for design of 2D DNL semimetals.

cond-mat.mtrl-sci↗

arXiv2016

Gallium Bismuth Halides GaBi-X2 (X= I, Br, Cl) Monolayers with Distorted Hexagonal Framework: Novel Room-Temperature Quantum Spin Hall Insulators

Quantum Spin Hall (QSH) insulators with a large topologically nontrivial bulk gap are crucial for future applications of the QSH effect. Among these, group III-V monolayers and their halides with chair structure (regular hexagonal framework, RHF) were widely studied. Using first-principles calculations, we propose a new structure model for the functionalized group III-V monolayers, which consist of rectangular GaBi-X2 (X=I, Br, Cl) monolayers with a distorted hexagonal framework (DHF). These structures have a much lower energy than the GaBi-X2 monolayers with chair structure. Remarkably, the DHF GaBi-X2 monolayers are all QSH insulators, which exhibit sizeable nontrivial band gaps ranging from 0.17 eV to 0.39 eV. Those band gaps can be widely tuned by applying different spin-orbit coupling (SOC) strengths, resulting in a distorted Dirac cone.

cond-mat.mtrl-sci↗

arXiv2015

Nanoporous Carbon Nitride: A High Efficient Filter for Seawater Desalination

The low efficiency of commercially-used reverse osmosis (RO) membranes has been the main obstacle in seawater desalination application. Here, we report the auspicious performance, through molecular dynamics simulations, of a seawater desalination filter based on the recently-synthesized graphene-like carbon nitride (g-C2N) [Nat. Commun., 2015, 6, 6486]. Taking advantage of the inherent nanopores and excellent mechanical properties of g-C2N filter, highly efficient seawater desalination can be achieved by modulating the nanopores under tensile strain. The water permeability can be improved by two orders of magnitude compared to RO membranes, which offers a promising approach to the global water shortage solution.

physics.bio-ph↗

arXiv2015

Prediction of Novel Stable 2D-Silicon with Fivefold Coordination

Silicene, an analogue of graphene, was so far predicted to be the only two-dimensional silicon (2D-Si) with massless Dirac fermions. Here we predict a brand new 2D-Si Dirac semimetal, which we name siliconeet [silik'ni:t]. Unexpectedly, it has a much lower energy than silicene and robust direction-dependent Dirac cones with Fermi velocities comparable to those in graphene. Remarkably, its peculiar structure based on pentagonal rings and fivefold coordination plays a critical role in the novel electronic properties. Taking spin-orbit coupling into account, siliconeet can also be recognized as a 2D-topological insulator with a larger nontrivial band gap than silicene.

cond-mat.mtrl-sci↗

arXiv2015

Tunable Topological States in Electron-Doped HTT-Pt

Driving existing materials to exhibit topologically nontrivial state is of both scientific and technological interests. Using first-principle calculations, we propose the first demonstration of electron doping induced multiple quantum phase transition in a single material of the organometallic framework, HTT-Pt, which has been synthesized by reacting triphenylene hexathiol molecules (HTT) with PtCl2. At low elec-tron doping, the HTT-Pt converts from a normal insulator to a quantum spin Hall (QSH) insulator with time-reversal symmetry (TRS). At high electron doping, the TRS is further broken making the HTT-Pt a quantum anomalous Hall (QAH) insulator. The topologically nontrivial band gap of the electron-doped HTT-Pt opened by intrinsic spin-orbit coupling (SOC) can be as large as 44.5 meV, which is promising for realizing these quantum phases at high temperatures. The possibility of switching between the QSH and QAH states offers an intriguing platform for new device paradigm by interfacing between a QSH and QAH state.

cond-mat.mtrl-sci↗

arXiv2015

Phagraphene: A Low-energy Graphene Allotrope composed of 5-6-7 Carbon Rings with Distorted Dirac Cones

Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is lower in energy than most of the predicted 2D carbon allotropes due to its sp2-hybridization and density of atomic packing comparable to graphene. More interestingly, the electronic structure of phagraphene has distorted Dirac cones. The direction-dependent cones are further proved to be robust against external strain with tunable Fermi velocities.

cond-mat.mtrl-sci↗

arXiv2015

Dumbbell Stanane: A large-gap quantum spin Hall insulator

Quantum spin Hall (QSH) effect is quite promising for applications in spintronics and quantum computations, but presently can only be achieved at ultralow temperature. Searching for large-gap QSH insulators is the key to increase the operating temperature. Using first-principles calculations, we demonstrate that the stable hydrogenated stanene with a dumbbell-like structure (DB stanane) has large topological nontrivial band gaps of 312 meV (gamma point) and 160 meV for bulk characterized by a topological invariant of Z2=1, due to the s-pxy band inversion. Helical gapless edge states appear in the nanoribbon structures with high Fermi velocity comparable to that of graphene. The nontrivial topological states are robust against the substrate effects. The realization of this material is a feasible solution for applications of QSH effect at room temperature and beneficial to the fabrication of high-speed spintronics devices.

cond-mat.mtrl-sci↗

arXiv2015

Stain-Induced Band Inversion and Topological Nontriviality in Antimonene

Antimonene is a novel two-dimensional (2D) semiconducting material of group V elements proposed in a recent literature [Zhang et al., Angew. Chem. Int. Ed. 54, 1-5 (2015)]. Using first-principles calculations, we demonstrated that the buckled configuration of antimonene enables it sustain large tensile strain up to 20%. Band inversion takes place in the vicinity of the Gamma point as the tensile strain is larger than 14.5%, leading to six tilted Dirac cones in the Brillouin zone. Spin-orbital coupling (SOC) effect opens up a topologically nontrivial bulk band gap at the Dirac points, exhibiting the features of 2D topological insulators characterized by a nonzero Z2 topological invariant. The tunable bulk band gap, 101-560 meV, make the antimonene a promising candidate material for achieving quantum spin Hall effect (QSH) at high temperatures which meet the requirement of future electronic devices with low power consumption.

cond-mat.mtrl-sci↗