Searcharxiv⌕ Search

arXiv subjects

Zhibin Gao

Publications and source records attributed to Zhibin Gao.

At least 55 records · Page 3Linked to original sources
arXiv2020

Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2

Charge-density-wave (CDW) instability and pressure-induced superconductivity in bulk 1T-NbS2 are predicted theoretically by first-principles calculations. We reveal a CDW instability towards the formation of a stable commensurate CDW order, resulting in a sqart(13)*sqart(13) structural reconstruction featured with star-of-David clusters. The CDW phase exhibits one-dimensional metallic behavior with in-plane flat-band characteristics, and coexists with an orbital-density-wave order predominantly contributed by 4d_(z^2-r^2 ) orbital from the inner Nb atoms of the star-of-David cluster. By doubling the cell of the CCDW phase along the layer stacking direction, a metal-insulator transition may be realized in the CDW phase in case the interlayer antiferromagnetic ordering and Coulomb correlation effect have been considered simultaneously. Bare electron susceptibility, phonon linewidth and electron-phonon coupling calculations suggest that the CDW instability is driven by softened phonon modes due to the strong electron-phonon coupling interactions. CDW order can be suppressed by pressure, concomitant with appearance of superconductivity. Our theoretical predictions call for experimental investigations to further clarify the transport and magnetic properties of 1T-NbS2. Furthermore, it would also be very interesting to explore the possibility to realize the CDW order coexisting with the superconductivity in bulk 1T-NbS2.

cond-mat.str-el↗
arXiv2020

Insights into thermal transport property of monolayer C$_4$N$_3$H: a first-principles study

The electronic and thermal transport properties have been systematically investigated in monolayer C$_4$N$_3$H with first-principles calculations. The intrinsic thermal conductivity of monolayer C$_4$N$_3$H was calculated coupling with phonons Boltzmann transport equation. For monolayer C$_4$N$_3$H, the thermal conductivity (\k{appa}) (175.74 and 157.90 W m-1K-1 with a and b-plane, respectively) is significantly lower than that of graphene (3500 Wm$^{-1}$K$^{-1}$) and C3N(380 Wm$^{-1}$K$^{-1}$). Moreover, it is more than the second time higher than C$_2$N (82.88 Wm$^{-1}$K$^{-1}$) at 300 K. Furthermore, the group velocities, relax time, anharmonicity, as well as the contribution from different phonon branches, were thoroughly discussed in detail. A comparison of the thermal transport characters among 2D structure for monolayer C$_4$N$_3$H, graphene, C$_2$N and C$_3$N has been discussed. This work highlights the essence of phonon transport in new monolayer material.

cond-mat.mtrl-sci↗
arXiv2020

Structures and Properties of $β$-Titanium Doping Trace Transition Metal Elements: a Density Functional Theory Study

We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of transition metal X (X=Ag, Cd, Co, Cr, Cu, Fe, Mn, Mo, Nb, Ni, Pd, Rh, Ru, Tc, and Zn) on the stability mechanism of $β$-titanium. Based on our calculations, the results of formation enthalpy and free energy show that adding trace X is beneficial to the thermodynamic stability of $β$-titanium. This behavior is well explained by the density of state (DOS). However, the tetragonal shear moduli of Ti$_{0.98}$X$_{0.02}$ systems are negative, indicating that $β$-titanium doping with a low concentration of X is still elastically unstable at 0 K. Therefore, we theoretically explain that $β$-titanium doping with trace transition metal X is unstable in the ground state.

cond-mat.mtrl-sci↗
arXiv2020

Learning-Based Joint User-AP Association and Resource Allocation in Ultra Dense Network

With the advantages of Millimeter wave in wireless communication network, the coverage radius and inter-site distance can be further reduced, the ultra dense network (UDN) becomes the mainstream of future networks. The main challenge faced by UDN is the serious inter-site interference, which needs to be carefully addressed by joint user association and resource allocation methods. In this paper, we propose a multi-agent Q-learning based method to jointly optimize the user association and resource allocation in UDN. The deep Q-network is applied to guarantee the convergence of the proposed method. Simulation results reveal the effectiveness of the proposed method and different performances under different simulation parameters are evaluated.

cs.NI↗
arXiv2020

A Truthful Auction for Graph Job Allocation in Vehicular Cloud-assisted Networks

Vehicular cloud computing has emerged as a promising solution to fulfill users' demands on processing computation-intensive applications in modern driving environments. Such applications are commonly represented by graphs consisting of components and edges. However, encouraging vehicles to share resources poses significant challenges owing to users' selfishness. In this paper, an auction-based graph job allocation problem is studied in vehicular cloud-assisted networks considering resource reutilization. Our goal is to map each buyer (component) to a feasible seller (virtual machine) while maximizing the buyers' utility-of-service, which concerns the execution time and commission cost. First, we formulate the auction-based graph job allocation as an integer programming (IP) problem. Then, a Vickrey-Clarke-Groves based payment rule is proposed which satisfies the desired economical properties, truthfulness and individual rationality. We face two challenges: 1) the above-mentioned IP problem is NP-hard; 2) one constraint associated with the IP problem poses addressing the subgraph isomorphism problem. Thus, obtaining the optimal solution is practically infeasible in large-scale networks. Motivated by which, we develop a structure-preserved matching algorithm by maximizing the utility-of-service-gain, and the corresponding payment rule which offers economical properties and low computation complexity. Extensive simulations demonstrate that the proposed algorithm outperforms the benchmark methods considering various problem sizes.

cs.DC↗
arXiv2020

Energy-aware Allocation of Graph Jobs in Vehicular Cloud Computing-enabled Software-defined IoV

Software-defined internet of vehicles (SDIoV) has emerged as a promising paradigm to realize flexible and comprehensive resource management, for next generation automobile transportation systems. In this paper, a vehicular cloud computing-based SDIoV framework is studied wherein the joint allocation of transmission power and graph job is formulated as a nonlinear integer programming problem. To effectively address the problem, a structure-preservation-based two-stage allocation scheme is proposed that decouples template searching from power allocation. Specifically, a hierarchical tree-based random subgraph isomorphism mechanism is applied in the first stage by identifying potential mappings (templates) between the components of graph jobs and service providers. A structure-preserving simulated annealing-based power allocation algorithm is adopted in the second stage to achieve the trade-off between the job completion time and energy consumption. Extensive simulations are conducted to verify the performance of the proposed algorithms.

cs.DC↗
arXiv2020

Thermoelectric Penta-Silicene with a High Room-Temperature Figure of Merit

Silicon is one of the most frequently used chemical elements of the periodic table in nanotechnology. Two-dimensional (2D) silicene, a silicon analog of graphene, has been readily obtained to make field-effect transistors since 2015. Recently, as new members of the silicene family, penta-silicene and its nanoribbon have been experimentally grown on Ag(110) surface with exotic electronic properties. However, the thermoelectric performance of penta-silicene has not been so far studied that would hinder its potential applications of electric generation from waste heat and solid-state Peltier coolers. Based on the Boltzmann transport theory and ab initio calculations, we find that penta-silicene shows a remarkable room temperature figure of merit ZT of 3.4 and 3.0 at the reachable hole and electron concentrations, respectively. We attribute this high ZT to the superior pudding-mold electronic band structure and ultralow lattice thermal conductivity. The discovery provides new insight into the transport property of pentagonal nanostructures and highlights the potential applications of thermoelectric materials at room temperature.

cond-mat.mtrl-sci↗
arXiv2020

Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18

The successful isolation of cyclo-C18 in the experiment means the ground-breaking epoch of carbon rings. Herein, we studied the thermodynamic stabilities of cyclo-Cn (4 $\leq$ n $\leq$ 34) with density functional theory. When n = 4N + 2 (N is integer), cyclo-Cn (10 $\leq$ n $\leq$ 34) were thermodynamically stable. Especially, cyclo-C10 and cyclo-C14 were thermodynamically, kinetically, dynamically, and optically preferred to cyclo-C18, and were the candidates of zero-dimension carbon rings. The carbon atoms were sp hybridization in cyclo-C10, cyclo-C14 and cyclo-C18. Cyclo-C14 and cyclo-C18 had alternating abnormal single and triple bonds, but cyclo-C10 had equal bonds. Cyclo-C10, cyclo-C14, and cyclo-C18 with large aromaticities had out-plane and in-plane pi systems, which were perpendicular to each other. The number of pi electrons in out-plane and in-plane pi systems followed the Huckel rule. Simulated UV-vis-NIR spectra indicated the similar electronic structures of cyclo-C14 and cyclo-C18.

cond-mat.mtrl-sci↗
arXiv2020

Abnormally low thermal conductivity of 2D selenene: An ab initio study

The lattice thermal conductivity and thermal transport properties of 2D $α$-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m$^{-1}$ K$^{-1}$ at room temperature, even abnormally lower than $α$-tellurene which processes analogous configuration and lower Debye temperature. We find this abnormal phenomenon reasonably stems from the larger anharmonicity of the acoustic phonon branch. Moreover, the phonon spectra, elastic properties, and related thermal properties are also exhibited. Acoustic phonons contribute mainly to the total thermal conductivity. Furthermore, size effect, boundary effect, the total phase space for three-phonon processes, phonon group velocity and relaxation time are further investigated, and the last one is unveiled to be the key ingredient of thermal transport in 2D selenene.

physics.comp-ph↗
arXiv2019

Multi-Task Offloading over Vehicular Clouds under Graph-based Representation

Vehicular cloud computing has emerged as a promising paradigm for realizing user requirements in computation-intensive tasks in modern driving environments. In this paper, a novel framework of multi-task offloading over vehicular clouds (VCs) is introduced where tasks and VCs are modeled as undirected weighted graphs. Aiming to achieve a trade-off between minimizing task completion time and data exchange costs, task components are efficiently mapped to available virtual machines in the related VCs. The problem is formulated as a non-linear integer programming problem, mainly under constraints of limited contact between vehicles as well as available resources, and addressed in low-traffic and rush-hour scenarios. In low-traffic cases, we determine optimal solutions; in rush-hour cases, a connection-restricted randommatching-based subgraph isomorphism algorithm is proposed that presents low computational complexity. Evaluations of the proposed algorithms against greedy-based baseline methods are conducted via extensive simulations.

cs.DC↗
arXiv2019

Three metallic BN polymorphs: 1D multi-threaded conduction in 3D network

In this paper, three novel metallic sp2/sp3 -hybridized Boron Nitride (BN) polymorphs are proposed by first-principles calculations. One of them, named as tP-BN, is predicted based on the evolutionary particle swarm structural search. tP-BN is constructed by two interlocked rings forming a tube-like 3D network. The stability and band structure calculations show tP-BN is metastable and metallic at zero pressure. Calculations for the density of states and electron orbits confirm that the metallicity originates from the sp2 -hybridized B and N atoms, and forming 1D linear conductive channels in the 3D network. According to the relationship between the atomic structure and electronic properties, another two 3D metastable metallic sp2/sp3 -hybridized BN structures are constructed manually. Electronic properties calculations show that both of these structures have 1D conductive channel along different axes. The polymorphs predicted in this study enrich the structures and provide a different picture of the conductive mechanism of BN compounds.

cond-mat.mtrl-sci↗
arXiv2019

Insight into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity

We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical borophenes. We find that super-B has a fascinating chemical bond environment consisting of standard sp, sp2 hybridizations, and delocalized five-center three-electron $π$ bond, called $π$(5c-3e). This particular electronic structure plays a pivotal role in stabilizing the super-B chemically. By extra doping, super-B can be transformed into a Dirac material from pristine metal. Like graphene, it can also sustain tensile strain smaller than 24%, indicating superior flexibility. Moreover, due to the small atomic mass and large density of states at the Fermi level, super-B has the highest critical temperature Tc of 25.3 K in single-element superconductors at ambient conditions. We attribute this high Tc of super-B to the giant anharmonicity of two linear acoustic phonon branches and an unusually low optic phonon mode. These predictions provide new insight into the chemical nature of low dimensional boron nanostructures and highlight the potential applications of designing flexible devices and high Tc superconductors.

cond-mat.mtrl-sci↗
arXiv2019

Ultralow lattice thermal conductivity of monolayer penta-silicene and penta-germanene

We study the lattice thermal conductivity of two-dimensional (2D) pentagonal systems, such as penta-silicene and penta-germanene. Penta-silicene has been recently reported, while the stable penta-germanene, belonging to the same group IV element, is revealed firstly by our ab initio calculations. We find that both penta-silicene and penta-germanene at room temperature have ultralow lattice thermal conductivities $κ$ of 1.29 W/mK and 0.30 W/mK respectively. To the best of our knowledge, penta-germanene may have the lowest $κ$ in 2D crystal materials. We attribute ultralow $κ$ to the weak phonon harmonic interaction and strong anharmonic scattering. A small phonon group velocity, a small Debye frequency, a large Gruneisen parameter, and a large number of modes available for phonon-phonon interplay together lead to the ultralow $κ$ of penta-silicene and penta-germanene. These discoveries provide new insight into the manipulation of ultralow $κ$ in 2D materials and highlight the potential applications of designing silicon and germanium based high thermoelectric materials.

cond-mat.mtrl-sci↗
arXiv2019

Allocation of Computation-Intensive Graph Jobs over Vehicular Clouds in IoV

Graph jobs represent a wide variety of computation-intensive tasks in which computations are represented by graphs consisting of components (denoting either data sources or data processing) and edges (corresponding to data flows between the components). Recent years have witnessed dramatic growth in smart vehicles and computation-intensive graph jobs, which pose new challenges to the provision of efficient services related to the Internet of Vehicles. Fortunately, vehicular clouds formed by a collection of vehicles, which allows jobs to be offloaded among vehicles, can substantially alleviate heavy on-board workloads and enable on-demand provisioning of computational resources. In this paper, we present a novel framework for vehicular clouds that maps components of graph jobs to service providers via opportunistic vehicle-to-vehicle communication. Then, graph job allocation over vehicular clouds is formulated as a non-linear integer programming with respect to vehicles' contact duration and available resources, aiming to minimize job completion time and data exchange cost. The problem is addressed for two scenarios: low-traffic and rush-hours. For the former, we determine the optimal solutions for the problem. In the latter case, given the intractable computations for deriving feasible allocations, we propose a novel low complexity randomized graph job allocation mechanism by considering hierarchical tree based subgraph isomorphism. We evaluate the performance of our proposed algorithms through extensive simulations.

cs.NI↗
arXiv2019

Ultralow lattice thermal conductivity and electronic properties of monolayer 1T phase semimetal SiTe2 and SnTe2

2H phase (trigonal prismatic D3h) of layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a lot of interests due to the superior electronic and optoelectronic properties. However, flexible electronic devices and thermoelectric performances based on 2H phase have been potentially limited by the strain sensitive electronic band gap and high lattice thermal conductivity (kappa_L). Here, we predict and calculate two 1T (octahedral Oh) phase monolayer telluride materials SnTe2 and SiTe2 with soft mechanics, ultralow kappa_L and electronic properties. The calculated in-plane Young's modulus of monolayer SnTe2 is softer than most of 1T-MX2 compounds. Furthermore, monolayer SiTe2 and SnTe2 also have relatively flexible electronic properties under large biaxial strain, indicating potential flexible electrode materials. Meanwhile, monolayer SiTe2 and SnTe2 both exhibit ultralow \k{appa}_L (2.27 W/mK of SiTe2 and 1.62 W/mK of SnTe2) at room temperature. Considering both acoustic and polar optical phonon scattering of the electronic relaxation time, the figure of merit (ZT) can achieve 0.46 at 600 K and 0.71 at 900 K for monolayer SiTe2 and SnTe2 respectively.

physics.comp-ph↗
arXiv2019

High Thermoelectric Performance in Two-Dimensional Tellurium: An Ab Initio Study

In 2016, bulk tellurium was experimentally observed as a remarkable thermoelectric material. Recently, two-dimensional (2D) tellurium, called tellurene, has been synthesized and has exhibited unexpected electronic properties compared with the 2D MoS$_2$. They have also been fabricated into air-stable and high efficient field-effect transistors. There are two stable 2D tellurene phases. One ($β$-Te) has been confirmed with an ultralow lattice thermal conductivity ($κ_L$). However, the study of the transport properties of the other more stable phase, $α$-Te, is still lacking. Here, we report the thermoelectric performance and phonon properties of $α$-Te using Boltzmann transport theory and first principle calculations. A maximum ZT value of 0.83 is achieved under reasonable hole concentration, suggesting that the monolayer $α$-Te is a potential competitor in the thermoelectric field.

physics.comp-ph↗
arXiv2019

Prediction on Elastic Properties of Nb-doped Ni Systems

On the basis of the first principles simulation, the structure, formation enthalpy, and mechanical properties (elastic constant, bulk, and shear modulus and hardness) of five Nb-doped Ni systems are systematically studied. The calculated equilibrium volume increases with the Nb concentration increasing. The computational elastic constants and formation enthalpy indicate that all Nb-doped Ni systems are mechanically and thermodynamically stable in our research. The hardness of these systems also be predicted after the bulk modulus and shear modulus have been accurately calculated. The results show that the hardness increases with the Nb concentration increasing when the Nb concentration below 4.9%, beyond which the hardness will decrease within the scope of our study.

cond-mat.mtrl-sci↗