arXiv subjects

Wei Hu

Publications and source records attributed to Wei Hu.

At least 361 records · Page 20Linked to original sources

arXiv2016

The laboratory measurement of radioactivity purification for Pb212 in liquid scintillator

The liquid scintillator (LS) has been widely utilized in the past, running and future neutrino experiments, and requirement to the LS radio-purity is higher and higher. The water extraction is a powerful method to remove soluble radioactive nuclei, and a mini-extraction station has been constructed. To evaluate the extraction efficiency and optimize the operation parameters, a setup to load radioactivity to LS and a laboratory scale setup to measure radioactivity which use Bi^{212}-Po^{212}-Pb^{208} cascade decay are developed. Experiences from laboratory study will be useful to large scale water extraction plants design and the optimization of working in future.

physics.ins-det↗

arXiv2016

Transport anomalies and quantum criticality in electron-doped cuprate superconductors

Superconductivity research is like running a marathon. Three decades after the discovery of high-Tc cuprates, there have been mass data generated from transport measurements, which bring fruitful information. In this review, we give a brief summary of the intriguing phenomena reported in electron-doped cuprates from the aspect of electrical transport as well as the complementary thermal transport. We attempt to sort out common features of the electron-doped family, e.g. the strange metal, negative magnetoresistance, multiple sign reversals of Hall in mixed state, abnormal Nernst signal, complex quantum criticality. Most of them have been challenging the existing theories, nevertheless, a unified diagram certainly helps to approach the nature of electron-doped cuprates.

cond-mat.supr-con↗

arXiv2016

Water on Silicene: Hydrogen Bond Autocatalysis Induced Physisorption-Chemisorption-Dissociation Transition

A single water molecule has nothing special. However, macroscopic water displays many anomalous properties at the interface, such as a high surface tension, hydrophobicity and hydrophillicity. Although the underlying mechanism is still elusive, hydrogen bond is expected to have played an important role. An interesting question is if the few-water molecule clusters will be qualitatively different from a single molecule. Using adsorption behavior as an example, by carefully choosing two-dimensional silicene as the substrate material, we demonstrate that water monomer, dimer and trimer show contrasting properties. The additional water molecules in dimer and trimer induce a transition from physisorption to chemisorption then to dissociation on silicene. Such a hydrogen bond autocatalytic effect is expected to have a broad application potential in silicene-based water molecule sensor and metal-free catalyst for water dissociation.

cond-mat.mtrl-sci↗

arXiv2016

Coupled orbital angular momentum conversions in a quasi-periodically poled LiTaO3 crystal

We experimentally demonstrate the orbital angular momentum (OAM) conversion by the coupled nonlinear optical processes in a quasi-periodically poled LiTaO3 crystal. In such crystal, third-harmonic generation (THG) is realized by the coupled second-harmonic generation (SHG) and sum-frequency generation (SFG) processes, i.e., SHG is dependent on SFG and vice versa. The OAMs of the interacting waves are proved to be conserved in such coupled nonlinear optical processes. As increasing the input OAM in the experiment, the conversion efficiency decreases because of the reduced fundamental power intensity. Our results provide better understanding for the OAM conversions, which can be used to efficiently produce an optical OAM state at a short wavelength.

physics.optics↗

arXiv2015

Stable functors of derived equivalences and Gorenstein projective modules

From certain triangle functors, called non-negative functors, between the bounded derived categories of abelian categories with enough projective objects, we introduce their stable functors which are certain additive functors between the stable categories of the abelian categories. The construction generalizes a previous work by Hu and Xi. We show that the stable functors of non-negative functors have nice exactness property and are compatible with composition of functors. This allows us to compare conveniently the homological properties of objects linked by the stable functors. Particularly, we prove that the stable functor of a derived equivalence between two arbitrary rings provides an explicit triangle equivalence between the stable categories of Gorenstein projective modules. This generalizes a result of Y. Kato. Our results can also be applied to provide shorter proofs of some known results on homological conjectures.

math.RT↗

arXiv2015

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracy required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H$_2$ and liquid Al-Si alloy systems, where we find excellent agreement with independent benchmark results in literature.

physics.comp-ph↗

arXiv2015

Transition between self-focusing and self-defocusing in nonlocally nonlinear media

We reveal the relevance between the nonlocality and the focusing/defocusing states in nonlocally nonlinear media, and predict a novel phenomenon that the self-focusing/self-defocusing property of the optical beam in the nonlocally nonlinear medium with a sine-oscillation response function depends on its degree of nonlocality. The transition from the focusing nonlinearity to the defocusing nonlinearity of the nonlinear refractive index will happen when the degree of nonlocality of the system goes cross a critical value, and vise verse. Bright and dark soliton solutions are obtained, respectively, in the focusing state and in the defocusing state, and their stabilities are also discussed. It is mentioned that such a phenomenon might be experimentally realized in the nematic liquid crystal with negative dielectric anisotropy or in the quadratic nonlinear medium.

physics.optics↗

arXiv2015

DGDFT: A Massively Parallel Method for Large Scale Density Functional Theory Calculations

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field (SCF) iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. It minimizes the number of degrees of freedom required to represent the solution to the Kohn-Sham problem for a desired level of accuracy. In particular, DGDFT can reach the planewave accuracy with far fewer numbers of degrees of freedom. By using the pole expansion and selected inversion (PEXSI) technique to compute electron density, energy and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of two-dimensional (2D) phosphorene systems with 3,500-14,000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

physics.comp-ph↗

arXiv2015

Evolution of electronic states in n-type copper oxide superconductor via electric double layer gating

Since the discovery of n-type copper oxide superconductors, the evolution of electron- and hole-bands and its relation to the superconductivity have been seen as a key factor in unveiling the mechanism of high-Tc superconductors. So far, the occurrence of electrons and holes in n-type copper oxides has been achieved by chemical doping, pressure, and/or deoxygenation. However, the observed electronic properties are blurred by the concomitant effects such as change of lattice structure, disorder, etc. Here, we report on successful tuning the electronic band structure of n-type Pr2-xCexCuO4 (x = 0.15) ultrathin films, via the electric double layer transistor technique. Abnormal transport properties, such as multiple sign reversals of Hall resistivity in normal and mixed states, have been revealed within an electrostatic field in range of -2 V to +2 V, as well as varying the temperature and magnetic field. In the mixed state, the intrinsic anomalous Hall conductivity invokes the contribution of both electron and hole-bands as well as the energy dependent density of states near the Fermi level. The two-band model can also describe the normal state transport properties well, whereas the carrier concentrations of electrons and holes are always enhanced or depressed simultaneously in electric fields. This is in contrast to the scenario of Fermi surface reconstruction by antiferromagnetism, where an anti-correlation between electrons and holes is commonly expected. Our findings paint the picture where Coulomb repulsion plays an important role in the evolution of the electronic states in n-type cuprate superconductors.

cond-mat.supr-con↗

arXiv2015

(Li0.84Fe0.16)OHFe0.98Se superconductor: Ion-exchange synthesis of large single crystal and highly two-dimensional electron properties

A large and high-quality single crystal (Li0.84Fe0.16)OHFe0.98Se, the optimal superconductor of newly reported (Li1-xFex)OHFe1-ySe system, has been successfully synthesized via a hydrothermal ion-exchange technique. The superconducting transition temperature (Tc) of 42 K is determined by magnetic susceptibility and electric resistivity measurements, and the zero-temperature upper critical magnetic fields are evaluated as 79 and 313 Tesla for the field along the c-axis and the ab-plane, respectively. The ratio of out-of-plane to in-plane electric resistivity,\r{ho}c/\r{ho}ab, is found to increases with decreasing temperature and to reach a high value of 2500 at 50 K, with an evident kink occurring at a characteristic temperature T*=120 K. The negative in-plane Hall coefficient indicates that electron carriers dominate in the charge transport, and the hole contribution is significantly reduced as the temperature is lowered to approach T*. From T* down to Tc, we observe the linear temperature dependences of the in-plane electric resistivity and the magnetic susceptibility for the FeSe layers. Our findings thus reveal that the normal state of (Li0.84Fe0.16)OHFe0.98Se becomes highly two-dimensional and anomalous prior to the superconducting transition, providing a new insight into the mechanism of high-Tc superconductivity.

cond-mat.supr-con↗

arXiv2015

Preliminary study of light yield dependence on LAB liquid scintillator composition

Liquid scintillator (LS) will be adopted as the detector material in JUNO (Jiangmen Underground Neutrino Observatory). The energy resolution requirement of JUNO is 3%, which has never previously been reached. To achieve this energy resolution, the light yield of liquid scintillator is an important factor. PPO (the fluor) and bis-MSB (the wavelength shifter) are the two main materials dissolved in LAB. To study the influence of these two materials on the transmission of scintillation photons in LS, 25 and 12 cm-long quartz vessels were used in a light yield experiment. LS samples with different concentration of PPO and bis-MSB were tested. At these lengths, the light yield growth is not obvious when the concentration of PPO is higher than 4 g/L. The influence from bis-MSB becomes insignificant when its concentration is higher than 8 mg/L. This result could provide some useful suggestions for the JUNO LS.

physics.ins-det↗

arXiv2015

First-principles study of two-dimensional van der Waals heterojunctions

Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has recently received considerable interest owing to their outstanding properties and wide applications. Looking beyond this field, combining the electronic structures of 2D materials in ultrathin van der Waals heterojunctions has also emerged to widely study theoretically and experimentally to explore some new properties and potential applications beyond their single components. Here, this article reviews our recent theoretical studies on the structural, electronic, electrical and optical properties of 2D van der Waals heterojunctions using density functional theory calculations, including the Graphene/Silicene, Graphene/Phosphorene, Graphene/g-ZnO, Graphene/MoS2 and g-C3N4/MoS2 heterojunctions. Our theoretical simulations, designs and calculations show that novel 2D van der Waals heterojunctions provide a promising future for electronic, electrochemical, photovoltaic, photoresponsive and memory devices in the experiments.

cond-mat.mtrl-sci↗

arXiv2015

Observation of Optical Solitons and Abnormal Modulation Instability in Liquid Crystals with Negative Dielectric Anisotropy

We investigate theoretically and experimentally the optical beam propagation in the nematic liquid crystal with negative dielectric anisotropy, which is aligned homeotropically in a $80μm$-thickness planar cell in the presence of an externally voltage. It is predicted that the nonlocal nonlinearity of liquid crystal undergo an oscillatory response function with a negative nonlinear refractive index coefficient. We found that the oscillatory nonlocal nonlinearity can support stable bright solitons, which are observed in experiment. We also found that abnormal modulation instability occurs with infinity gain coefficient at a fixed spatial frequency, which is no depend on the beam intensity. We observed the modulation instability in the liquid crystal at a very low intensity ($0.26W/cm^2$), and the maximum gain frequency were found kept unchange when beam power changes over 2-3 orders of magnitude.

nlin.PS↗

arXiv2015

Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory

With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with armchair edges (ACPNRs) containing a few thousands to ten thousand atoms. The use of DGDFT allows us to systematically achieve conventional plane wave basis set type of accuracy, but with a much smaller number (about 15) of adaptive local basis (ALB) functions per atom for this system. The relatively small number degrees of freedom required to represent the Kohn-Sham Hamiltonian, together with the use of the pole expansion the selected inversion (PEXSI) technique that circumvents the need to diagonalize the Hamiltonian, result in a highly efficient and scalable computational scheme for analyzing the electronic structures of ACPNRs as well as its dynamics. The total wall clock time for calculating the electronic structures of large-scale ACPNRs containing 1080-10800 atoms is only 10-25 s per self-consistent field (SCF) iteration, with accuracy fully comparable to that obtained from conventional planewave DFT calculations. For the ACPNR system, we observe that the DGDFT methodology can scale to 5,000-50,000 processors. We use DGDFT based ab-initio molecular dynamics (AIMD) calculations to study the thermodynamic stability of ACPNRs. Our calculations reveal that a 2 * 1 edge reconstruction appears in ACPNRs at room temperature.

cond-mat.mtrl-sci↗

arXiv2014

Defect in Phosphorene

Defects are inevitably present in materials and always can affect their properties. Here, first-principles calculations are performed to systematically study the stability, structural and electronic properties of ten kinds of point defects in semiconducting phosphorene, including the Stone-Wales (SW-1 and SW-2) defect, single (SV59 and SV5566) and double vacancy (DV585-1, DV585-2, DV555777-1, DV555777-2, DV555777-3 and DV4104) defects. We find that these defects are all much easily created in phosphorene with higher areal density compared with graphene and silicene. They are easy distinguish each other and correlate with their defective atomic structures with simulated scanning tunneling microscopy images at positive bias. The SW, DV585-1, DV555777 and DV4104 defects have little effect on phosphorene's electronic properties and defective phosphorene monolayers still show semiconducting with similar band gap values to perfect phosphorene. The SV59 and DV585-2 defects can introduce unoccupied localized states into phosphorene's fundamental band gap. Specifically, the SV59 and 5566 defects can induce hole doping in phosphorene, and only the stable SV59 defect can result in local magnetic moments in phosphorene different from all other defects.

cond-mat.mtrl-sci↗

arXiv2014

Derived equivalences and stable equivalences of Morita type, II

Motivated by understanding the Broué's abelian defect group conjecture from algebraic point of view, we consider the question of how to lift a stable equivalence of Morita type between arbitrary finite dimensional algebras to a derived equivalence. In this paper, we present a machinery to solve this question for a class of stable equivalences of Morita type. In particular, we show that every stable equivalence of Morita type between Frobenius-finite algebras over an algebraically closed field can be lifted to a derived equivalence. %Thus Frobenius-finite algebras share many common %invariants of both derived equivalences and stable equivalences. Especially, Auslander-Reiten conjecrure is true for stable equivalences of Morita type between Frobenius-finite algebras without semisimple direct summands. Examples of such a class of algebras are abundant, including Auslander algebras, cluster-tilted algebras and certain Frobenius extensions. As a byproduct of our methods, we further show that, for a Nakayama-stable idempotent element $e$ in an algebra $A$ over an arbitrary field, each tilting complex over $eAe$ can be extended to a tilting complex over $A$ that induces an almost $ν$-stable derived equivalence studied in the first paper of this series. Moreover, we demonstrate that our techniques are applicable to verify the Broué's abelian defect group conjecture for several cases mentioned by Okuyama.

math.RT↗

arXiv2014

Electronic Structures of Hybrid Graphene/Phosphorene Nanocomposite

Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the structural, electronic and optical properties of hybrid graphene and phosphorene nanocomposite. It turns out that weak van der Waals interactions dominate between graphene and phosphorene with their intrinsic electronic properties preserved. Hybrid graphene and phosphorene nanocomposite shows tunable band gaps at graphene's Dirac point and a transition from hole doing to electron doing for graphene as the interfacial distance decreases. Charge transfer between graphene to phosphorene induces interfacial electron-hole pairs in hybrid graphene and phosphorene nanocomposite with enhanced visible light response.

cond-mat.mtrl-sci↗

arXiv2014

First-Principles Study of Hybrid Graphene and MoS$_2$ Nanocomposites

Combining the electronic properties of graphene and molybdenum disulphide (MoS$_2$) monolayers in two-dimensional (2D) ultrathin hybrid nanocomposites have been synthesized experimentally to create excellent electronic, electrochemical, photovoltaic, photoresponsive and memory devices. Here, first-principles calculations are performed to investigate the electronic, electrical and optical properties in hybrid G/MoS$_2$ and G/MoS$_2$/G nanocomposites. It turns out that weak van der Waals interactions dominate between graphene and MoS$_2$ with their intrinsic electronic properties preserved. Interestingly, tunable p-type doping of graphene is very easy to achieve by applying electric fields perpendicular to hybrid G/MoS$_2$ and G/MoS$_2$/G nanocomposites, because electrons can easily transfer from the Dirac point of graphene to the conduction band of MoS$_2$ due to the work function of graphene close to the electronic affinity of MoS$_2$. Vertical electric fields can generate strong p-type but weak n-type doping of graphene, inducing electron-hole pairs in hybrid G/MoS$_2$/G sandwiched nanocomposites. Moreover, improved optical properties in hybrid G/MoS$_2$ and G/MoS$_2$/G nanocomposites are also expected with potential photovoltaic and photoresponsive applications.

cond-mat.mtrl-sci↗