arXiv subjects

Zhenyu Zhang

Publications and source records attributed to Zhenyu Zhang.

At least 307 records · Page 17Linked to original sources

arXiv2018

Model and Integrate Medical Resource Available Times and Relationships in Verifiably Correct Executable Medical Best Practice Guideline Models (Extended Version)

Improving patient care safety is an ultimate objective for medical cyber-physical systems. A recent study shows that the patients' death rate is significantly reduced by computerizing medical best practice guidelines. Recent data also show that some morbidity and mortality in emergency care are directly caused by delayed or interrupted treatment due to lack of medical resources. However, medical guidelines usually do not provide guidance on medical resource demands and how to manage potential unexpected delays in resource availability. If medical resources are temporarily unavailable, safety properties in existing executable medical guideline models may fail which may cause increased risk to patients under care. The paper presents a separately model and jointly verify (SMJV) architecture to separately model medical resource available times and relationships and jointly verify safety properties of existing medical best practice guideline models with resource models being integrated in. The SMJV architecture allows medical staff to effectively manage medical resource demands and unexpected resource availability delays during emergency care. The separated modeling approach also allows different domain professionals to make independent model modifications, facilitates the management of frequent resource availability changes, and enables resource statechart reuse in multiple medical guideline models. A simplified stroke scenario is used as a case study to investigate the effectiveness and validity of the SMJV architecture. The case study indicates that the SMJV architecture is able to identify unsafe properties caused by unexpected resource delays.

cs.SE↗

arXiv2018

Design Verifiably Correct Model Patterns to Facilitate Modeling Medical Best Practice Guidelines with Statecharts (Technical Report)

Improving patient care safety is an ultimate objective for medical cyber-physical systems. A recent study shows that the patients' death rate can be significantly reduced by computerizing medical best practice guidelines. To facilitate the development of computerized medical best practice guidelines, statecharts are often used as a modeling tool because of their high resemblances to disease and treatment models and their capabilities to provide rapid prototyping and simulation for clinical validations. However, some implementations of statecharts, such as Yakindu statecharts, are priority-based and have synchronous execution semantics which makes it difficult to model certain functionalities that are essential in modeling medical guidelines, such as two-way communications and configurable execution orders. Rather than introducing new statechart elements or changing the statechart implementation's underline semantics, we use existing basic statechart elements to design model patterns for the commonly occurring issues. In particular, we show the design of model patterns for two-way communications and configurable execution orders and formally prove the correctness of these model patterns. We further use a simplified airway laser surgery scenario as a case study to demonstrate how the developed model patterns address the two-way communication and configurable execution order issues and their impact on validation and verification of medical safety properties.

cs.SE↗

arXiv2018

When Work Matters: Transforming Classical Network Structures to Graph CNN

Numerous pattern recognition applications can be formed as learning from graph-structured data, including social network, protein-interaction network, the world wide web data, knowledge graph, etc. While convolutional neural network (CNN) facilitates great advances in gridded image/video understanding tasks, very limited attention has been devoted to transform these successful network structures (including Inception net, Residual net, Dense net, etc.) to establish convolutional networks on graph, due to its irregularity and complexity geometric topologies (unordered vertices, unfixed number of adjacent edges/vertices). In this paper, we aim to give a comprehensive analysis of when work matters by transforming different classical network structures to graph CNN, particularly in the basic graph recognition problem. Specifically, we firstly review the general graph CNN methods, especially in its spectral filtering operation on the irregular graph data. We then introduce the basic structures of ResNet, Inception and DenseNet into graph CNN and construct these network structures on graph, named as G_ResNet, G_Inception, G_DenseNet. In particular, it seeks to help graph CNNs by shedding light on how these classical network structures work and providing guidelines for choosing appropriate graph network frameworks. Finally, we comprehensively evaluate the performance of these different network structures on several public graph datasets (including social networks and bioinformatic datasets), and demonstrate how different network structures work on graph CNN in the graph recognition task.

cs.LG↗

arXiv2017

Effects of magnetic dopants in (Li$_{0.8}$M$_{0.2}$OH)FeSe (M = Fe, Mn, Co): a density-functional theory study using band unfolding technique

The effects of Fe dopants in (Li$_{0.8}$Fe$_{0.2}$OH)FeSe on the electronic band structure are investigated by band unfolding ($k$-projection) technique based on first-principles supercell calculations. Doping 20\% Fe into the LiOH layers has significant effects on the band structure, that is, the Fe impurities doping electrons to the FeSe layers not only shift the Fermi level, but also induce substantial changes in the profile of bands around the Fermi level. However, the magnetic ordering in the dopants has minor effects on the band structure due to the fact that there is only a weak bonding between the LiOH and FeSe layers. Electronic bands for the surface FeSe layer show noticeable differences from those for inner layers in both the location of the Fermi level and details of the bands near the high symmetry points. The band structure for the surface FeSe layer where the Fe atoms are in checkerboard antiferromagnetic order is consistent with angle-resolved photoemission spectroscopy results. Mn and Co have similar doping effects on the band structure of (LiOH)FeSe.

cond-mat.mtrl-sci↗

arXiv2017

Coupling between Charge, Lattice, Orbital, and Spin in a Charge Density Wave of 1$T$-TaS$_2$

Two-dimensional layered transition metal dichalcogenide (TMDC) materials often exhibit exotic quantum matter phases due to the delicate coupling and competitions between the charge, lattice, orbital, and spin degrees of freedom. Surprisingly, we here present, based on first-principles density-functional theory calculations, the incorporation of all such degrees of freedom in a charge density wave (CDW) of monolayer (ML) TMDC 1$T$-TaS$_2$. We reveal that the CDW formed via the electron-phonon coupling is significantly stabilized by the orbital hybridization. The resulting lattice distortion to the "David-star" superstructure constituted of one cental, six nearest-neighbor, and six next-nearest-neighbor Ta atoms is accompanied by the formation of quasimolecular orbitals due to a strong hybridization of the Ta $t_{\rm 2g}$ orbitals. Furthermore, the flat band of the quasimolecular orbital at the Fermi level has a spin splitting caused by an intramolecular exchange, yielding a full spin polarization with a band-gap opening. Our finding of the intricate charge-lattice-orbital-spin coupling in ML 1$T$-TaS$_2$ provides a framework for the exploration of various CDW phases observed in few-layer or bulk 1$T$-TaS$_2$.

cond-mat.mes-hall↗

arXiv2017

Properties of In-Plane Graphene/MoS2 Heterojunctions

The graphene/MoS2 heterojunction formed by joining the two components laterally in a single plane promises to exhibit a low-resistance contact according to the Schottky-Mott rule. Here we provide an atomic-scale description of the structural, electronic, and magnetic properties of this type of junction. We first identify the energetically favorable structures in which the preference of forming C-S or C-Mo bonds at the boundary depends on the chemical conditions. We find that significant charge transfer between graphene and MoS2 is localized at the boundary. We show that the abundant 1D boundary states substantially pin the Fermi level in the lateral contact between graphene and MoS2, in close analogy to the effect of 2D interfacial states in the contacts between 3D materials. Furthermore, we propose specific ways in which these effects can be exploited to achieve spin-polarized currents.

cond-mat.mtrl-sci↗

arXiv2017

Density-functional calculations of multivalency-driven formation of Te-based monolayer materials with superior electronic and optical properties

Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method in combination with first-principles density functional theory calculations, here wepredict a new category of 2D monolayers named tellurene, composed of the metalloid element Te, with stable 1T-MoS2-like ( α-Te), and metastable tetragonal (\b{eta}-Te) and 2H-MoS2-like (γ-Te) structures. The underlying formation mechanism of such tri-layer arrangements is uniquely rooted in the multivalent nature of Te, with the central-layer Te behaving more metal-like (e.g., Mo), and the two outer layers more semiconductor-like (e.g.,S). In particular, the α-Te phase can be spontaneously obtained from the magic thicknesses truncated along the [001] direction of the trigonal structure of bulk Te. Furthermore, both the α- and \b{eta}-Te phases possess electron and hole mobilities much higher than MoS2, as well as salient optical absorption properties. These findings effectively extend the realm of 2D materials to group-VI monolayers, and provide a new and generic formation mechanism for designing 2D materials.

cond-mat.mes-hall↗

arXiv2016

Dirac node lines in pure alkali earth metals

Beryllium is a simple alkali earth metal, but has been the target of intensive studies for decades because of its unusual electron behaviors at surfaces. Puzzling aspects include (i) severe deviations from the description of the nearly free electron picture, (ii) anomalously large electron-phonon coupling effect, and (iii) giant Friedal oscillations. The underlying origins for such anomalous surface electron behaviors have been under active debate, but with no consensus. Here, by means of first-principle calculations, we discover that this pure metal system, surprisingly, harbors the Dirac node line (DNL) that in turn helps to rationalize many of the existing puzzles. The DNL is featured by a closed line consisting of linear band crossings and its induced topological surface band agrees well with previous photoemission spectroscopy observation on Be (0001) surface. We further reveal that each of the elemental alakali earth metals of Mg, Ca, and Sr also harbors the DNL, and speculate that the fascinating topological property of DNL might naturally exist in other elemental metals as well.

cond-mat.mtrl-sci↗

arXiv2016

Maximizing the thermoelectric performance of topological insulator Bi2Te3 films in the few-quintuple layer regime

Using first-principles calculations and Boltzmann theory, we explore the feasibility to maximize the thermoelectric figure of merit (ZT) of topological insulator Bi2Te3 films in the few-quintuple layer regime. We discover that the delicate competitions between the surface and bulk contributions, coupled with the overall quantum size effects, lead to a novel and generic non-monotonous dependence of ZT on the film thickness. In particular, when the system crosses into the topologically non-trivial regime upon increasing the film thickness, the much longer surface relaxation time associated with the robust nature of the topological surface states results in a maximal ZT value, which can be further optimized to ~2.0 under physically realistic conditions. We also reveal the appealing potential of bridging the long-standing ZT asymmetry of p- and n-type Bi2Te3 systems.

cond-mat.mes-hall↗

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

Induced effects by the substitution of Zn in Cu2ZnSnX4 (X = S and Se)

Based on the density functional theory with hybrid functional approach, we have studied the structural and thermodynamic stabilities of Cu2MSnX4 (M = Zn, Mg, and Ca; X = S and Se) alloy, and have further investigated the electronic and optical properties of stable Cu2MgSnS4 and Cu2MgSnSe4 phases. Thermal stability analysis indicates that Cu2MgSnS4 and Cu2MgSnSe4 are thermodynamically stable, while Cu2CaSnS4 and Cu2CaSnSe4 are unstable. The ground state configuration of the compound changes from kesterite into stannite structure when Zn atoms are substitued by larger Mg or Ca atoms. An energy separation between stannite and kesterite phase similar to that of CZTS is observed. Calculated electronic structures and optical properties suggest that Cu2MgSnS4 and Cu2MgSnSe4 can be efficient photovoltaic materials.

cond-mat.mtrl-sci↗

arXiv2015

Optical Control of Fluorescence through Plasmonic Eigenmode Extinction

We introduce the concept of optical control of the fluorescence yield of CdSe quantum dots through plasmon-induced structural changes in random semicontinuous nanostructured gold films. We demonstrate that the wavelength- and polarization dependent coupling between quantum dots and the semicontinuous films, and thus the fluorescent emission spectrum, can be controlled and significantly increased through the optical extinction of a selective band of eigenmodes in the films. This optical method of effecting controlled changes in the metal nanostructure allows for versatile functionality in a single sample and opens a pathway to in situ control over the fluorescence spectrum.

physics.optics↗

arXiv2015

Ab-initio Studies of (Li$_{0.8}$Fe$_{0.2}$)OHFeSe Superconductors: Revealing the Dual Roles of Fe$_{0.2}$ in Structural Stability and Charge Transfer

The recently discovered (Li$_{0.8}$Fe$_{0.2}$)OHFeSe superconductor provides a new platform for exploiting the microscopic mechanisms of high-$T_c$ superconductivity in FeSe-derived systems. Using density functional theory calculations, we first show that substitution of Li by Fe not only significantly strengthens the attraction between the (Li$_{0.8}$Fe$_{0.2}$)OH spacing layers and the FeSe superconducting layers along the \emph{c} axis, but also minimizes the lattice mismatch between the two in the \emph{ab} plane, both favorable for stabilizing the overall structure. Next we explore the electron injection into FeSe from the spacing layers, and unambiguously identify the Fe$_{0.2}$ components to be the dominant atomic origin of the dramatically enhanced interlayer charge transfer. We further reveal that the system strongly favors collinear antiferromagnetic ordering in the FeSe layers, but the spacing layers can be either antiferromagnetic or ferromagnetic depending on the Fe$_{0.2}$ spatial distribution. Based on these understandings, we also predict (Li$_{0.8}$Co$_{0.2}$)OHFeSe to be structurally stable with even larger electron injection and potentially higher $T_c$.

cond-mat.supr-con↗

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↗

arXiv2015

Competing Magnetic Orderings and Tunable Topological States in Two-Dimensional Hexagonal Organometallic Lattices

The exploration of topological states is of significant fundamental and practical importance in contemporary condensed matter physics, for which the extension to two-dimensional (2D) organometallic systems is particularly attractive. Using first-principles calculations, we show that a 2D hexagonal triphenyl-lead lattice composed of only main group elements is susceptible to a magnetic instability, characterized by a considerably more stable antiferromagnetic (AFM) insulating state rather than the topologically nontrivial quantum spin Hall state proposed recently. Even though this AFM phase is topologically trivial, it possesses an intricate emergent degree of freedom, defined by the product of spin and valley indices, leading to Berry curvature-induced spin and valley currents under electron or hole doping. Furthermore, such a trivial band insulator can be tuned into a topologically nontrivial matter by the application of an out-of-plane electric field, which destroys the AFM order, favoring instead ferrimagnetic spin ordering and a quantum anomalous Hall state with a non-zero topological invariant. These findings further enrich our understanding of 2D hexagonal organometallic lattices for potential applications in spintronics and valleytronics.

cond-mat.mes-hall↗

arXiv2015

Converting a topologically trivial superconductor into a topological superconductor via magnetic doping

We present a comparative theoretical study of the effects of standard Anderson and magnetic disorders on the topological phases of two-dimensional Rashba spin-orbit coupled superconductors, with the initial state to be either topologically trivial or nontrivial. Using the self-consistent Born approximation approach, we show that the presence of Anderson disorders will drive a topological superconductor into a topologically trivial superconductor in the weak coupling limit. Even more strikingly, a topologically trivial superconductor can be driven into a topological superconductor upon diluted doping of independent magnetic disorders, which gradually narrow, close, and reopen the quasi-particle gap in a nontrivial manner. These topological phase transitions are distinctly characterized by the changes in the corresponding topological invariants. The central findings made here are also confirmed using a complementary numerical approach by solving the Bogoliubov-de Gennes equations self-consistently within a tight-binding model. The present study offers appealing new schemes for potential experimental realization of topological superconductors.

cond-mat.supr-con↗

arXiv2015

Rayleigh scattering of linear alkylbenzene in large liquid scintillator detectors

Rayleigh scattering poses an intrinsic limit for the transparency of organic liquid scintillators. This work focuses on the Rayleigh scattering length of linear alkylbenzene (LAB), which will be used as the solvent of the liquid scintillator in the central detector of the Jiangmen Underground Neutrino Observatory. We investigate the anisotropy of the Rayleigh scattering in LAB, showing that the resulting Rayleigh scattering length will be significantly shorter than reported before. Given the same overall light attenuation, this will result in a more efficient transmission of photons through the scintillator, increasing the amount of light collected by the photosensors and thereby the energy resolution of the detector.

physics.ins-det↗

arXiv2015

High-Temperature Quantum Anomalous Hall Effect in n-p Codoped Topological Insulators

The quantum anomalous Hall effect (QAHE) is a fundamental quantum transport phenomenon that manifests as a quantized transverse conductance in response to a longitudinally applied electric field in the absence of an external magnetic field, and promises to have immense application potentials in future dissipation-less quantum electronics. Here we present a novel kinetic pathway to realize the QAHE at high temperatures by $n$-$p$ codoping of three-dimensional topological insulators. We provide proof-of-principle numerical demonstration of this approach using vanadium-iodine (V-I) codoped Sb$_2$Te$_3$ and demonstrate that, strikingly, even at low concentrations of $\sim$2\% V and $\sim$1\% I, the system exhibits a quantized Hall conductance, the tell-tale hallmark of QAHE, at temperatures of at least $\sim$ 50 Kelvin, which is three orders of magnitude higher than the typical temperatures at which it has been realized so far. The proposed approach is conceptually general and may shed new light in experimental realization of high-temperature QAHE.

cond-mat.mtrl-sci↗