Publisher’s Note: “Electron correlation in the GK state of the hydrogen molecule” [J. Chem. Phys. 127, 074307 (2007)]
No abstract prepared.
74 ATOMIC AND MOLECULAR PHYSICS↗
Engineering topics
Wang, Yu
Publications and source records attributed to Wang, Yu.
Non-equilibrium Green's functions method: Non-trivial and disordered leads
The non-equilibrium Green's function algorithm requires contact self-energies to model charge injection and extraction. All existing approaches assume infinitely periodic leads attached to a possibly quite complex device. This contradicts today's realistic devices in which contacts are spatially inhomogeneous, chemically disordered, and impacting the overall device characteristics. This work extends the complex absorbing potentials method for arbitrary, ideal, or non-ideal leads in atomistic tight binding representation. The algorithm is demonstrated on a Si nanowire with periodic leads, a graphene nanoribbon with trumpet shape leads, and devices with leads of randomly alloyed Si{sub 0.5}Ge{sub 0.5}. It is found that alloy randomness in the leads can reduce the predicted ON-state current of Si{sub 0.5}Ge{sub 0.5} transistors by 45% compared to conventional lead methods.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Transfer matrix theory of monolayer graphene/bilayer graphene heterostructure superlattice
We have formulated a transfer matrix method to investigate electronic properties of graphene heterostructure consisting of monolayer graphene and bilayer counterpart. By evaluating transmission, conductance, and band dispersion, we show that, irrespective of the different carrier chiralities in monolayer graphene and bilayer graphene, superlattice consisting of biased bilayer graphene barrier and monolayer graphene well can mimic the electronic properties of conventional semiconductor superlattice, displaying the extended subbands in the quantum tunneling regime and producing anisotropic minigaps for the classically allowed transport. Due to the lateral confinement, the lowest mode has shifted away from the charge neutral point of monolayer graphene component, opening a sizeable gap in concerned structure. Following the gate-field and geometry modulation, all electronic states and gaps between them can be externally engineered in an electric-controllable strategy.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Electric-field-controlled interface strain coupling and non-volatile resistance switching of La{sub 1-x}Ba{sub x}MnO₃ thin films epitaxially grown on relaxor-based ferroelectric single crystals
We have fabricated magnetoelectric heterostructures by growing ferromagnetic La{sub 1-x}Ba{sub x}MnO₃ (x=0.2, 0.4) thin films on (001)-, (110)-, and (111)-oriented 0.31Pb(In{sub 1/2}Nb{sub 1/2})O₃-0.35Pb(Mg{sub 1/3}Nb{sub 1/2})O₃-0.34PbTiO₃ (PINT) ferroelectric single-crystal substrates. Upon poling along the [001], [110], or [111] crystal direction, the electric-field-induced non-180° domain switching gives rise to a decrease in the resistance and an enhancement of the metal-to-insulator transition temperature T C of the films. By taking advantage of the 180° ferroelectric domain switching, we identify that such changes in the resistance and T C are caused by domain switching-induced strain but not domain switching-induced accumulation or depletion of charge carriers at the interface. Further, we found that the domain switching-induced strain effects can be efficiently controlled by a magnetic field, mediated by the electronic phase separation. Moreover, we determined the evolution of the strength of the electronic phase separation against temperature and magnetic field by recording the strain-tunability of the resistance [(ΔR/R){sub strain}] under magnetic fields. Additionally, opposing effects of domain switching-induced strain on ferromagnetism above and below 197 K for the La₀.₈Ba₀.₂MnO₃ film and 150 K for the La₀.₆Ba₀.₄MnO₃ film, respectively, were observed and explained by the magnetoelastic effect through adjusting the magnetic anisotropy. Finally, using the reversible ferroelastic domain switching of the PINT, we realized non-volatile resistance switching of the films at room temperature, implying potential applications of the magnetoelectric heterostructure in non-volatile memory devices.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system
By combining the density functional theory (DFT) and a hierarchical equations of motion (HEOM) approach, we investigate the Kondo phenomena in a composite system consisting of a dehydrogenated cobalt phthalocyanine molecule (d-CoPc) adsorbed on an Au(111) surface. DFT calculations are performed to determine the ground-state geometric and electronic structures of the adsorption system. It is found that the singly occupied d{sub z{sup 2}} orbital of Co forms a localized spin, which could be screened by the substrate conduction electrons. This screening leads to the prominent Kondo features as observed in the scanning tunneling microscopy experiments. We then employ the HEOM approach to characterize the Kondo correlations of the adsorption system. The calculated temperature-dependent differential conductance spectra and the predicted Kondo temperature agree well with the experiments, and the universal Kondo scaling behavior is correctly reproduced. This work thus provides important insights into the relevant experiments, and it also highlights the applicability of the combined DFT+HEOM approach to the studies of strongly correlated condensed matter systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
High color rendering index white light emitting diodes fabricated from a combination of carbon dots and zinc copper indium sulfide quantum dots
In a line with most recent trends in developing non-toxic fluorescent nanomaterials, we combined blue emissive carbon dots with green and red emissive zinc copper indium sulfide (ZCIS) core/shell quantum dots (QDs) to achieve white light-emitting diodes (WLEDs) with a high color rendering index of 93. This indicates that ZCIS QDs, with their broad emission bands, can be employed to effectively make up the emission of carbon dots in the yellow and red regions to produce WLEDs in the wide region of color temperature by tuning the volume ratio of these constituting luminophores. Their electroluminescence characteristics including color rendering index, Commission Internationale de l'Eclairage (CIE) color coordinates, and color temperatures were evaluated as a function of forward current. The CIE-1931 chromaticity coordinates of the as-prepared WLEDs, exhibiting good stability, were slightly shifted from (0.321, 0.312) at 10 mA to (0.351, 0.322) at 30 mA, which was mainly caused by the different thermal quenching coefficients of carbon dots and ZCIS QDs.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
The application of Raman laser in gravity measurement and metrology
Atom Interferometry is proved to be a potential method for measuring the acceleration of atoms due to Gravity, we are now building a feasible system of cold atom gravimeter, it is based on the atom interferometry technology by coherently manipulating the cold atoms in a fountain (with a height of 1m) with specific Raman lasers, the cold atom wave packet is splitted, combined, and then re-splitted in the process. Then the atomic wave packet will acquire different phase because of the different evolution path. The precise acceleration can be deduced through the precision measurement of atomic interference fringes phase, and this will be a high precision standard of acceleration. At present, the preparation of Raman laser and the precise control of the laser Frequency have been finished, and they have been proved to meet the requirements of the experiment.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Three distinct biochemical subtypes of C 4 photosynthesis? A modelling analysis
C 4 photosynthesis has higher light-use, nitrogen-use, and water-use efficiencies than C 3 photosynthesis. Historically, most of C 4 plants were classified into three subtypes (NADP-malic enzyme (ME), NAD-ME, or phosphoenolpyruvate carboxykinase (PEPCK) subtypes) according to their major decarboxylation enzyme. However, a wealth of historic and recent data indicates that flexibility exists between different decarboxylation pathways in many C 4 species, and this flexibility might be controlled by developmental and environmental cues. This work used systems modelling to theoretically explore the significance of flexibility in decarboxylation mechanisms and transfer acids utilization. The results indicate that employing mixed C 4 pathways, either the NADP-ME type with the PEPCK type or the NAD-ME type with the PEPCK type, effectively decreases the need to maintain high concentrations and concentration gradients of transport metabolites. Further, maintaining a mixture of C 4 pathways robustly affords high photosynthetic efficiency under a broad range of light regimes. A pure PEPCK-type C 4 photosynthesis is not beneficial because the energy requirements in bundle sheath cells cannot be fulfilled due to them being shaded by mesophyll cells. Therefore, only two C 4 subtypes should be considered as distinct subtypes, the NADP-ME type and NAD-ME types, which both inherently involve a supplementary PEPCK cycle.
59 BASIC BIOLOGICAL SCIENCES↗
Heteroepitaxial growth of Cu{sub 2}ZnSnS{sub 4} thin film on sapphire substrate by radio frequency magnetron sputtering
The heteroepitaxy of tetragonal Cu2ZnSnS4 (CZTS) thin films on hexagonal sapphire (0001) single crystal substrates is successfully obtained by radio frequency magnetron sputtering. The sputtered CZTS film has a mirror-like smooth surface with a root mean square roughness of about 5.44 nm. X-ray θ-2θ scans confirm that CZTS film is (112) oriented on sapphire with an out of plane arrangement of CZTS (112) ‖ sapphire (0001). X-ray Phi scan further illustrates an in plane ordering of CZTS [201{sup ¯}] ‖ sapphire [21{sup ¯}1{sup ¯}0]. The high resolution transmission electron microscopy image of the interface region clearly shows that the CZTS thin film epitaxially grows on the sapphire (0001) substrate. The band gap of the film is found to be approximately 1.51 eV.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Elements Required for an Efficient NADP-Malic Enzyme Type C4 Photosynthesis
Abstract C4 photosynthesis has higher light, nitrogen, and water use efficiencies than C3 photosynthesis. Although the basic anatomical, cellular, and biochemical features of C4 photosynthesis are well understood, the quantitative significance of each element of C4 photosynthesis to the high photosynthetic efficiency are not well defined. Here, we addressed this question by developing and using a systems model of C4 photosynthesis, which includes not only the Calvin-Benson cycle, starch synthesis, sucrose synthesis, C4 shuttle, and CO2 leakage, but also photorespiration and metabolite transport between the bundle sheath cells and mesophyll cells. The model effectively simulated the CO2 uptake rates, and the changes of metabolite concentrations under varied CO2 and light levels. Analyses show that triose phosphate transport and CO2 leakage can help maintain a high photosynthetic rate by balancing ATP and NADPH amounts in bundle sheath cells and mesophyll cells. Finally, we used the model to define the optimal enzyme properties and a blueprint for C4 engineering. As such, this model provides a theoretical framework for guiding C4 engineering and studying C4 photosynthesis in general.
09 BIOMASS FUELS↗
Resonant spin and valley polarization in ferromagnetic silicene quantum well
We propose a silicene-based lateral resonant tunneling device by placing silicene under the modulation of top nonmagnetic/ferromagnetic/nonmagnetic sandwich nanogates. Following the electric-tunable bandgap of silicene, lateral double-barrier structure is formed by imposing the flexible electrostatic modulation on top gates. By aligning the spin and valley-resolved confined states in magnetic well, remarkable spin/valley polarization can be accessed through spinor-relying resonant tunneling mechanism. Under the electrostatic, magnetic, and size manipulation, the confined well state can be efficiently engineered, and the observed spin and valley polarization can be further flexibly tuned, offering some helpful strategies to construct spinor-electronic logic atomically.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Comparing Intra-Arterial Chemotherapy Combined With Intravesical Chemotherapy Versus Intravesical Chemotherapy Alone: A Randomised Prospective Pilot Study for T1G3 Bladder Transitional Cell Carcinoma After Bladder-Preserving Surgery
Purpose: To compare the efficacy of intra-arterial chemotherapy combined with intravesical chemotherapy versus intravesical chemotherapy alone for T1G3 bladder transitional cell carcinoma (BTCC) followed by bladder-preserving surgery. Materials and Methods: Sixty patients with T1G3 BTCC were randomly divided into two groups. After bladder-preserving surgery, 29 patients (age 30-80 years, 24 male and 5 female) received intra-arterial chemotherapy in combination with intravesical chemotherapy (group A), whereas 31 patients (age 29-83 years, 26 male and 5 female) were treated with intravesical chemotherapy alone (group B). Twenty-nine patients were treated with intra-arterial epirubicin (50 mg/m{sup 2}) + cisplatin (60 mg/m{sup 2}) chemotherapy 2-3 weeks after bladder-preserving surgery once every 4-6 weeks. All of the patients received the same intravesical chemotherapy: An immediate prophylactic was administered in the first 6 h. After that, therapy was administered one time per week for 8 weeks and then one time per month for 8 months. The instillation drug was epirubicin (50 mg/m{sup 2}) and lasted for 30-40 min each time. The end points were tumour recurrence (stage Ta, T1), tumour progression (to T2 or greater), and disease-specific survival. During median follow-up of 22 months, the overall survival rate, tumour-specific death rate, recurrence rate, progression rate, time to first recurrence, and adverse reactions were compared between groups. Results: The recurrence rates were 10.3 % (3 of 29) in group A and 45.2 % (14 of 31) in group B, and the progression rates were 0 % (0 of 29) in group A and 22.6 % (7 of 31) in group B. There was a significant difference between the two groups regarding recurrence (p = 0.004) and progression rates (p = 0.011). Median times to first recurrence in the two groups were 15 and 6.5 months, respectively. The overall survival rates were 96.6 and 87.1 %, and the tumour-specific death rates were 0 % (0 of 29) and 13.5 % (4 of 31) in groups A and B, respectively. During the intra-arterial chemotherapy cycle, although more than 50 % patients experienced some toxicities, most were minor and reversible [grade 1-2 (46.7 %) vs. grade 1-2 (6.9 %)]. Conclusion: These findings suggest that combining intra-arterial chemotherapy with intravesical chemotherapy could delay tumour recurrence and progression compared with intravesical chemotherapy alone and this type treatment is relatively safe.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Giant tunneling magnetoresistance in silicene
We have theoretically studied ballistic electron transport in silicene under the manipulation of a pair of ferromagnetic gate. Transport properties like transmission and conductance have been calculated by the standard transfer matrix method for parallel and antiparallel magnetization configurations. It is demonstrated here that, due to the stray field-induced wave-vector filtering effect, remarkable difference in configuration-dependent transport gives rise to a giant tunneling magnetoresistance. In combination with the peculiar buckled structure of silicene and its electric tunable energy gap, the receiving magnetoresistance can be efficiently modulated by the externally-tunable stray field, electrostatic potential, and staggered sublattice potential, providing some flexible strategies to construct silicene-based nanoelectronic device.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Secondary battery material and synthesis method
A composite Li.sub.1+xMn.sub.2-x-yM.sub.yO.sub.4 cathode material stabilized by treatment with a second transition metal oxide phase that is highly suitable for use in high power and energy density Li-ion cells and batteries. A method for treating a Li.sub.1+xMn.sub.2-x-yM.sub.yO.sub.4 cathode material utilizing a dry mixing and firing process.
25 ENERGY STORAGE↗
Synthesis of CuO by Cu-CPPs with the determination of Cu(II) coordination modes from a novel complex of [Cu(terpyOH){sub 2}]·(HBTC)·2H{sub 2}O
In this study, we investigated the synthesis of CuO microrods by simple calcination of copper-based coordination polymer particles (Cu-CPPs) at high temperature in air. The photocatalytic activity of the CuO microrods was tested by the decomposition of aqueous solution of RhB, which was completely decomposed by irradiation with light. To analyze the relationship of metal ions and ligands in the Cu-CPPs, the single crystal of [Cu(terpyOH){sub 2}]∙(HBTC)∙2H{sub 2}O (1) (terpyOH=4′-hydroxy-2,2′:6′,2″-terpyridine, BTC=1,3,5-benzene tricarboxylate) was first prepared and characterized by X-ray single crystal structural analysis. A variety of hydrogen bonds constructing the 3D complex structure in [Cu(terpyOH){sub 2}]∙(HBTC)∙2H{sub 2}O (1) were observed. - Graphical abstract: Demonstrating a general method to synthesize CuO microrods via simple calcination of Cu-CPPs and Cu(II) coordination modes from a novel complex of [Cu(terpyOH){sub 2}]∙(HBTC)·2H{sub 2}O constructed by hydrogen bonding. Display Omitted - Highlights: • The formation of microrods CuO from thermal treatment of Cu-CPPs through an “escape-by-crafty-scheme” strategy has been studied. • Determination of Cu(II) coordination modes in Cu-CPPs from a novel complex of [Cu(terpyOH){sub 2}]∙(HBTC) 2H{sub 2}O. • Invested the behave of hydrogen bonding to construct the 3D complex structure. • Commendable photodegradation performance was observed.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of volume and surface charges on discharge structure of glow dielectric barrier discharge
The effect of volume and surface charges on the structure of glow dielectric barrier discharge (DBD) has been investigated numerically by using two-dimensional (2D) fluid modeling. The local increase of volume or surface charges induces a kind of activation-inhibition effect, which enhances the local volume discharge and inhibits the discharge in neighborhoods, resulting in non-uniform discharge. The activation-inhibition effect due to the non-uniform volume and/or surface charges depends on the non-uniformity itself and the applied voltage. The activation-inhibition of non-uniform charges has different effects on the volume charges and the accumulated surface charges. The distribution of remaining free charges (seed electrons) in volume at the beginning of voltage pulse plays a key role for the glow DBD structure, resulting in a patterned DBD, when the seed electrons are non-uniform at higher frequency and moderate voltage or uniform DBD, when the seed electrons are uniform at lower frequency or high voltage. The distribution of surface charges is not the determining factor but a result of the formed DBD structure.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Synthesis and photocatalytic activity of electrospun niobium oxide nanofibers
Graphical abstract: Different morphologies are obtained for the electrospun niobium oxide nanofibers with different phase structures. The nanofibers of the two phase structures present different band gap value and the light absorption. Hexagonal phase nanofibers show better photocatalytic activity compared with the orthorhombic nanofibers. Highlights: ► Niobium oxide nanofibers of two phase structures were fabricated by electrospinning. ► Photocatalytic properties of the niobium oxide nanofibers were first explored. ► Nanofibers of different phase structures showed different photocatalytic activities. ► Reasons for the differences in the photocatalysis were carefully discussed. - Abstract: Niobium oxide (Nb{sub 2}O{sub 5}) nanofibers have been synthesized by sol–gel based electrospinning technique. Pure hexagonal phase (H-Nb{sub 2}O{sub 5}) and orthorhombic phase (O-Nb{sub 2}O{sub 5}) nanofibers were obtained by thermally annealing the electrospun Nb{sub 2}O{sub 5}/polyvinylpyrrolidone composite fibers in air at 500 °C and 700 °C, respectively. The fibers were characterized using the X-ray diffraction, scanning electron microscopy, specific surface area analyzer and UV–vis diffuse reflectance spectroscopy. Photocatalytic activities of the obtained nanofibers were evaluated depending on the degradation of methyl orange. The results indicate that the heat-treatment temperature, the crystalline structure and the morphology affected the physical and chemical properties of the as-prepared Nb{sub 2}O{sub 5} nanofibers. The H-Nb{sub 2}O{sub 5} nanofibers obtained at lower temperature showed better potential for the application as a promising photocatalyst.
36 MATERIALS SCIENCE↗
EXPLORING THE COSMIC REIONIZATION EPOCH IN FREQUENCY SPACE: AN IMPROVED APPROACH TO REMOVE THE FOREGROUND IN 21 cm TOMOGRAPHY
With the intent of correctly restoring the redshifted 21 cm signals emitted by neutral hydrogen during the cosmic reionization processes, we re-examine the separation approaches based on the quadratic polynomial fitting technique in frequency space in order to investigate whether they work satisfactorily with complex foreground by quantitatively evaluating the quality of restored 21 cm signals in terms of sample statistics. We construct the foreground model to characterize both spatial and spectral substructures of the real sky, and use it to simulate the observed radio spectra. By comparing between different separation approaches through statistical analysis of restored 21 cm spectra and corresponding power spectra, as well as their constraints on the mean halo bias b and average ionization fraction x{sub e} of the reionization processes, at z = 8 and the noise level of 60 mK we find that although the complex foreground can be well approximated with quadratic polynomial expansion, a significant part of the Mpc-scale components of the 21 cm signals (75% for {approx}> 6 h {sup -1} Mpc scales and 34% for {approx}> 1 h {sup -1} Mpc scales) is lost because it tends to be misidentified as part of the foreground when the single-narrow-segment separation approach is applied. The best restoration of the 21 cm signals and the tightest determination of b and x{sub e} can be obtained with the three-narrow-segment fitting technique as proposed in this paper. Similar results can be obtained at other redshifts.
79 ASTRONOMY AND ASTROPHYSICS↗