arXiv subjects

Ping Cui

Publications and source records attributed to Ping Cui.

At least 37 records · Page 2Linked to original sources

arXiv2021

Electronic structure and signature of Tomonaga-Luttinger liquid state in epitaxial CoSb$_{1-x}$ nanoribbons

Recently, monolayer CoSb/SrTiO$_3$ has been proposed as a candidate harboring interfacial superconductivity in analogy with monolayer FeSe/SrTiO$_3$. Experimentally, while the CoSb-based compounds manifesting as nanowires and thin films have been realized on SrTiO$_3$ substrates, serving as a rich playground, their electronic structures are still unknown and yet to be resolved. Here, we have fabricated CoSb$_{1-x}$ nanoribbons with quasi-one-dimensional stripes on SrTiO$_3$(001) substrates using molecular beam epitaxy, and investigated the electronic structure by in situ angle-resolved photoemission spectroscopy. Straight Fermi surfaces without lateral dispersions are observed. CoSb$_{1-x}$/SrTiO$_3$ is slightly hole doped, where the interfacial charge transfer is opposite to that in monolayer FeSe/SrTiO$_3$. The spectral weight near Fermi level exhibits power-law-like suppression and obeys a universal temperature scaling, serving as the signature of Tomonaga-Luttinger liquid (TLL) state. The obtained TLL parameter of $\sim$0.21 shows the underlying strong correlations. Our results not only suggest CoSb$_{1-x}$ nanoribbon as a representative TLL system, but also provide clues for further investigations on the CoSb-related interface.

cond-mat.str-el↗

arXiv2021

APAN: Asynchronous Propagation Attention Network for Real-time Temporal Graph Embedding

Limited by the time complexity of querying k-hop neighbors in a graph database, most graph algorithms cannot be deployed online and execute millisecond-level inference. This problem dramatically limits the potential of applying graph algorithms in certain areas, such as financial fraud detection. Therefore, we propose Asynchronous Propagation Attention Network, an asynchronous continuous time dynamic graph algorithm for real-time temporal graph embedding. Traditional graph models usually execute two serial operations: first graph computation and then model inference. We decouple model inference and graph computation step so that the heavy graph query operations will not damage the speed of model inference. Extensive experiments demonstrate that the proposed method can achieve competitive performance and 8.7 times inference speed improvement in the meantime.

cs.AI↗

arXiv2021

Hydrogen-assisted layer-by-layer growth and robust nontrivial topology of stanene films on Bi(111)

Ever since the first successful synthesis of stanene via epitaxial growth, numerous efforts have been devoted to improving its overall quality and exploring its topological and other exotic properties under different growth conditions. Here, using first-principles approaches, we reveal the atomistic growth mechanisms and robust topological properties of few-layer stanene on Bi(111). We first show that monolayer stanene grown on Bi(111) follows a highly desirable nucleation-and-growth mechanism, characterized by attractive interaction of the Sn adatoms. More importantly, we reveal that surface passivation by the residual hydrogen is essential in achieving layer-by-layer growth of high-quality few-layer stanene, with the hydrogen functioning as a surfactant in stabilizing the growing films. Furthermore, we investigate systematically the dependence of the topological properties of stanene on the film thickness, hydrogen passivation, and substrate, and obtain robust quantum spin Hall effects under diverse physical conditions. The robustness of the nontrivial topology is attributable to the strong spin-orbit coupling of the Bi substrate. The atomistic growth mechanisms and nontrivial topology of stanene as presented here are also discussed in connection with recent experimental findings.

cond-mat.mtrl-sci↗

arXiv2020

One-Class Graph Neural Networks for Anomaly Detection in Attributed Networks

Nowadays, graph-structured data are increasingly used to model complex systems. Meanwhile, detecting anomalies from graph has become a vital research problem of pressing societal concerns. Anomaly detection is an unsupervised learning task of identifying rare data that differ from the majority. As one of the dominant anomaly detection algorithms, One Class Support Vector Machine has been widely used to detect outliers. However, those traditional anomaly detection methods lost their effectiveness in graph data. Since traditional anomaly detection methods are stable, robust and easy to use, it is vitally important to generalize them to graph data. In this work, we propose One Class Graph Neural Network (OCGNN), a one-class classification framework for graph anomaly detection. OCGNN is designed to combine the powerful representation ability of Graph Neural Networks along with the classical one-class objective. Compared with other baselines, OCGNN achieves significant improvements in extensive experiments.

cs.LG↗

arXiv2019

adVAE: A self-adversarial variational autoencoder with Gaussian anomaly prior knowledge for anomaly detection

Recently, deep generative models have become increasingly popular in unsupervised anomaly detection. However, deep generative models aim at recovering the data distribution rather than detecting anomalies. Besides, deep generative models have the risk of overfitting training samples, which has disastrous effects on anomaly detection performance. To solve the above two problems, we propose a Self-adversarial Variational Autoencoder with a Gaussian anomaly prior assumption. We assume that both the anomalous and the normal prior distribution are Gaussian and have overlaps in the latent space. Therefore, a Gaussian transformer net T is trained to synthesize anomalous but near-normal latent variables. Keeping the original training objective of Variational Autoencoder, besides, the generator G tries to distinguish between the normal latent variables and the anomalous ones synthesized by T, and the encoder E is trained to discriminate whether the output of G is real. These new objectives we added not only give both G and E the ability to discriminate but also introduce additional regularization to prevent overfitting. Compared with the SOTA baselines, the proposed model achieves significant improvements in extensive experiments. Datasets and our model are available at a Github repository.

cs.LG↗

arXiv2016

Distinct Reconstruction Patterns and Spin-Resolved Electronic States along the Zigzag Edges of Transition Metal Dichalcogenides

Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of different boundaries. Using first-principles approaches, here we investigate the structural, electronic, and magnetic properties along two inequivalent zigzag M and X edges of MX$_{2}$ (M=Mo, W; X=S, Se). Along the M edges, we reveal a previously unrecognized but energetically strongly preferred (2x1) reconstruction pattern, which is universally operative for all the MX$_{2}$, characterized by a self-passivation mechanism through place exchanges of the outmost X and M edge atoms. In contrast, the X edges undergo a more moderate (2x1) or (3x1) reconstruction for MoX$_{2}$ or WX$_{2}$, respectively. We further use the prototypical zigzag MoX$_{2}$ nanoribbons to demonstrate that the M and X edges possess distinctly different electronic and magnetic properties, which are discussed for spintronic and catalytic applications.

cond-mat.mtrl-sci↗

arXiv2015

Orientationally Misaligned Zipping of Lateral Graphene and Boron Nitride Nanoribbons with Minimized Strain Energy and Enhanced Half-Metallicity

Lateral heterostructures of two-dimensional materials may exhibit various intriguing emergent properties. Yet when specified to the orientationally aligned heterojunctions of zigzag graphene and hexagonal boron nitride (hBN) nanoribbons, realizations of the high expectations on their properties encounter two standing hurtles. First, the rapid accumulation of strain energy prevents large- scale fabrication. Secondly, the pronounced half-metallicity predicted for freestanding graphene nanoribbons is severely suppressed. By properly tailoring orientational misalignment between zigzag graphene and chiral hBN nanoribbons, here we present a facile approach to overcome both obstacles. Our first-principles calculations show that the strain energy accumulation in such heterojunctions is significantly diminished for a range of misalignments. More strikingly, the half-metallicity is substantially enhanced from the orientationally aligned case, back to be comparable in magnitude with the freestanding case. The restored half-metallicity is largely attributed to the recovered superexchange interaction between the opposite heterojunction interfaces. The present findings may have important implications in eventual realization of graphene-based spintronics.

cond-mat.mes-hall↗

arXiv2013

Tuning the vertical location of helical surface states in topological insulator heterostructures via dual-proximity effects

In integrating topological insulators (TIs) with conventional materials, one crucial issue is how the topological surface states (TSS) will behave in such heterostructures. We use first-principles approaches to establish accurate tunability of the vertical location of the TSS via intriguing dual-proximity effects. By depositing a conventional insulator (CI) overlayer onto a TI substrate (Bi2Se3 or Bi2Te3), we demonstrate that, the TSS can float to the top of the CI film, or stay put at the CI/TI interface, or be pushed down deeper into the otherwise structurally homogeneous TI substrate. These contrasting behaviors imply a rich variety of possible quantum phase transitions in the hybrid systems, dictated by key material-specific properties of the CI. These discoveries lay the foundation for accurate manipulation of the real space properties of TSS in TI heterostructures of diverse technological significance.

cond-mat.mtrl-sci↗

arXiv2012

Quantum Efficiency of Intermediate-Band Solar Cells Based on Non-Compensated n-p Codoped TiO2

As an appealing concept for developing next-generation solar cells, intermediate-band solar cells (IBSCs) promise to drastically increase the quantum efficiency of photovoltaic conversion. Yet to date, a standing challenge lies in the lack of materials suitable for developing IBSCs. Recently, a new doping approach, termed non-compensated n-p codoping, has been proposed to construct intermediate bands (IBs) in the intrinsic energy band gaps of oxide semiconductors such as TiO$_2$. We explore theoretically the optimal quantum efficiency of IBSCs based on non-compensated n-p codoped TiO$_2$ under two different design schemes. The first preserves the ideal condition that no electrical current be extracted from the IB. The corresponding maximum quantum efficiency for the codoped TiO$_2$ can reach 52.7%. In the second scheme, current is also extracted from the IB, resulting in a further enhancement in the maximum efficiency to 56.7%. Our findings also relax the stringent requirement that the IB location be close to the optimum value, making it more feasible to realize IBSCs with high quantum efficiencies.

cond-mat.mtrl-sci↗

arXiv2011

Suppression of Grain Boundaries in Graphene Growth on Superstructured Mn-Cu(111) Surface

As undesirable defects, grain boundaries (GBs) are widespread in epitaxial graphene using existing growth methods on metal substrates. Employing density functional theory calculations, we first identify that the misorientations of carbon islands nucleated on a Cu(111) surface lead to the formation of GBs as the islands coalesce. We then propose a two-step kinetic pathway to effectively suppress the formation of GBs. In the first step, large aromatic hydrocarbon molecules are deposited onto a $\sqrt{3}\times\sqrt{3}$ superstructured Cu-Mn alloyed surface to seed the initial carbon clusters of a single orientation; in the second step, the seeded islands are enlarged through normal chemical vapor deposition of methane to form a complete graphene sheet. The present approach promises to overcome a standing obstacle in large scale single-crystal graphene fabrication.

cond-mat.mtrl-sci↗

arXiv2011

Quantum Size Effect and Electronic Stability of Freestanding Metal Atom Wires

Using DFT calculations, we present a thorough study of the quantum size effects on the stability of freestanding metal atom wires. Our systems include Na, Ag, Au, In, Ga and Pb atom wires, i.e. $s$, $sd$, and $sp$ electron prototypes. We found that the total energy always oscillates with the wire length, which clearly indicates the existence of preferred lengths. Increasing the length, the s-system exhibits even-odd oscillations following a $a/x +b/x^2$ decay law in the stability, which can be attributed to electron band filling and quantum confinement along the wire. The $sd$-system exhibits a similar oscillation pattern, even in the presence of $sd$ hybridization. In $sp$-system, the energy oscillations are beyond the simple even-odd nature, likely due to unpaired p orbitals and the corresponding nontrival band filling. Our findings clearly demonstrate that electronic contribution is quite critical to the stability of freestanding wires, and this stability may be important even when wires are deposited on substrates or strained. This study sheds light on the underlying formation mechanism of metal atom wires.

cond-mat.mtrl-sci↗

arXiv2010

Equivalent Circuit Description of Non-compensated n-p Codoped TiO2 as Intermediate Band Solar Cells

The novel concept of non-compensated n-p codoping has made it possible to create tunable intermediate bands in the intrinsic band gap of TiO2, making the codoped TiO2 a promising material for developing intermediate band solar cells (IBSCs). Here we investigate the quantum efficiency of such IBSCs within two scenarios - with and without current extracted from the extended intermediate band. Using the ideal equivalent circuit model, we find that the maximum efficiency of 57% in the first scenario and 53% in the second are both much higher than the Shockley-Queisser limit from single gap solar cells. We also obtain various key quantities of the circuits, a useful step in realistic development of TiO2 based solar cells invoking device integration. These equivalent circuit results are also compared with the efficiencies obtained directly from consideration of electron transition between the energy bands, and both approaches reveal the intriguing existence of double peaks in the maximum quantum efficiency as a function of the relative location of IBs.

cond-mat.mtrl-sci↗

arXiv2008

Dynamics of quantum dissipation systems interacting with Fermion and Boson grand canonical bath ensembles: Hierarchical equations of motion approach

A hierarchical equations of motion formalism for a quantum dissipation system in a grand canonical bath ensemble surrounding is constructed, on the basis of the calculus-on-path-integral algorithm, together with the parametrization of arbitrary non-Markovin bath that satisfies fluctuation-dissipation theorem. The influence functionals for both the Fermion or Boson bath interaction are found to be of the same path-integral expression as the canonical bath, assuming they all satisfy the Gaussian statistics. However, the equation of motion formalism are different, due to the fluctuation-dissipation theories that are distinct and used explicitly. The implications of the present work to quantum transport through molecular wires and electron transfer in complex molecular systems are discussed.

cond-mat.stat-mech↗

arXiv2007

The quantum solvation, adiabatic versus nonadiabatic, and Markovian versus non-Markovian nature of electron transfer rate processes

In this work, we revisit the electron transfer rate theory, with particular interests in the distinct quantum solvation effect, and the characterizations of adiabatic/nonadiabatic and Markovian/non-Markovian rate processes. We first present a full account for the quantum solvation effect on the electron transfer in Debye solvents, addressed previously in J. Theore. & Comput. Chem. {\bf 5}, 685 (2006). Distinct reaction mechanisms, including the quantum solvation-induced transitions from barrier-crossing to tunneling, and from barrierless to quantum barrier-crossing rate processes, are shown in the fast modulation or low viscosity regime. This regime is also found in favor of nonadiabatic rate processes. We further propose to use Kubo's motional narrowing line shape function to describe the Markovian character of the reaction. It is found that a non-Markovian rate process is most likely to occur in a symmetric system in the fast modulation regime, where the electron transfer is dominant by tunneling due to the Fermi resonance.

physics.chem-ph↗

arXiv2006

Electron transfer theory revisit: Quantum solvation effect

The effect of solvation on the electron transfer (ET) rate processes is investigated on the basis of the exact theory constructed in J. Phys. Chem. B Vol. 110, (2006); quant-ph/0604071. The nature of solvation is studied in a close relation with the mechanism of ET processes. The resulting Kramers' turnover and Marcus' inversion characteristics are analyzed accordingly. The classical picture of solvation is found to be invalid when the solvent longitudinal relaxation time is short compared with the inverse temperature.

physics.chem-ph↗

arXiv2006

Kinetics and thermodynamics of electron transfer in Debye solvents: An analytical and nonperturbative reduced density matrix theory

A nonperturbative electron transfer rate theory is developed based on the reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates the celebrated Marcus' inversion and Kramers' turnover behaviors, the present theory also predicts for reaction thermodynamics, such as equilibrium Gibbs free-energy and entropy, some interesting solvent-dependent features that are calling for experimental verification. Moreover, a continued fraction Green's function formalism is also constructed, which can be used together with Dyson equation technique, for efficient evaluation of nonperturbative reduced density matrix dynamics.

quant-ph↗

arXiv2006

Quantum Transport from the Perspective of Quantum Open Systems

By viewing the non-equilibrium transport setup as a quantum open system, we propose a reduced-density-matrix based quantum transport formalism. At the level of self-consistent Born approximation, it can precisely account for the correlation between tunneling and the system internal many-body interaction, leading to certain novel behavior such as the non-equilibrium Kondo effect. It also opens a new way to construct time-dependent density functional theory for transport through large-scale complex systems.

cond-mat.mes-hall↗

arXiv2005

Quantum master equation approach to quantum transport through mesoscopic systems

For quantum transport through mesoscopic system, a quantum master equation approach is developed in terms of compact expressions for the transport current and the reduced density matrix of the system. The present work is an extension of Gurvitz's approach for quantum transport and quantum measurement, namely, to finite temperature and arbitrary bias voltage. Our derivation starts from a second-order cummulant expansion of the tunneling Hamiltonian, then follows conditional average over the electrode reservoir states. As a consequence, in the usual weak tunneling regime, the established formalism is applicable for a wide range of transport problems. The validity of the formalism and its convenience in application are well illustrated by a number of examples.

cond-mat.mes-hall↗