Search

Electric field-induced point electron source is highly demanded for microscopy, spectroscopy, lithography, X-ray tubes, microwave devices, and data displays. However, the instability in emission current and requirement of ultrahigh vacuum have often limited its extensive applications. Herewith we report a single-crystalline HfC nanowire with oxycarbide emission surface for stable electron emission at 50 nA with fluctuations less than 1% in a vacuum of 4 × 10−7 Pa. The emitter has a low work function of 2.5 eV measured by the field emission Fowler-Nordheim curve and it is in good agreement with density functional theory (DFT) calculations. The energy spread is in a range of 0.21–0.26 eV with a corresponding reduced brightness 1.95 × 1011−3.81 × 1011 A·m−2·sr−1·V−1. The HfC nanowire with oxycarbide emission surface is a qualified candidate for the next-generation electron source with high brightness, large current, and low energy spread.

The resolution of the electron microscope is now largely limited by the performance of its electron source when various aberrations in the electron imaging system, especially spherical aberrations, are corrected. A nanowire tip could be an ideal point electron source, where electrons are emitted from a small physical area. In this article, we review recent advances in electric-field-induced electron emission using a single nanowire, specifically, single-crystalline lanthanum hexaboride (LaB6) nanowire, compared to the state-of-the-art contemporary tungsten cold-field electron emitter W(310) as well as single atom tip and single-carbon nanotube emitters. Owing to its low work function, improved emission stability, and high emission brightness, the LaB6 nanowire as a cold-field-emission electron source offers a new and exciting opportunity for developing the next generation of electron microscopes.

Electron sources in the form of one-dimensional nanotubes and nanowires are an essential tool for investigations in a variety of fields, such as X-ray computed tomography, flexible displays, chemical sensors and electron optics applications. However, field emission instability and the need to work under high-vacuum or high-temperature conditions have imposed stringent requirements that are currently limiting the range of application of electron sources. Here we report the fabrication of a LaB6 nanowire with only a few La atoms bonded on the tip that emits collimated electrons from a single point with high monochromaticity. The nanostructured tip has a low work function of 2.07 eV (lower than that of Cs) while remaining chemically inert, two properties usually regarded as mutually exclusive. Installed in a scanning electron microscope (SEM) field emission gun, our tip shows a current density gain that is about 1,000 times greater than that achievable with W(310) tips, and no emission decay for tens of hours of operation. Using this new SEM, we acquired very low-noise, high-resolution images together with rapid chemical compositional mapping using a tip operated at room temperature and at 10-times higher residual gas pressure than that required for W tips.

Organic solar cells suffer from device degradation under various undesirable ambient conditions, which limits their efficiencies and applications a lot. The frequently appeared S-shaped current density–voltage ( J – V ) characteristics just reflect this effect and make its underlying mechanisms even obscurer for experimentalists. By performing device model simulation, we investigate the J – V curves of a organic bulk heterojunction solar cell for different interfacial charge injection conditions. We find the S-shaped kinks appear when both electron and hole injection barriers exceed 0.3 eV, which is attributed to the shortage of dark injection carriers. For the nearly Ohmic contacts, the open circuit voltage is significantly reduced. The quantitative study suggests it arising from the majority carrier accumulation and the induced local field variation at the vicinity of the contacts. S-shaped kink is gradually eliminated with increasing carrier mobilities. Finally, we find the decreasing of fill factor under enhanced light absorption, which results from the drastic bimolecular recombination and thus signifies remarkable internal losses.

Roles of the buried interface between polymer poly(3-hexylthiophene) (P3HT) layer and indium tin oxide (ITO) on the glass substrate have been characterized by transient photovoltage (TPV). Since P3HT is the hole-transporting material, from intuitiveness, ITO/P3HT contact (IPcontact) tends to be hole extracting. However, in this letter, the negative TPV of ITO/P3HT/Al demonstrates that IPcontact dominates the reversed built in electric field, namely pointing from ITO to Al, and is confirmed to be electron extracting. Meanwhile, an interesting biphasic feature of TPV is demonstrated in a device of ITO/P3HT:[6,6]-phenyl-C61-butyric acid methyl ester/Al. The negative component in biphasic TPV shows that IPcontact is one reason resulting in the leakage current for P3HT based solar cells in normal structures. The theoretical study is conducted, and reveals that the interaction between P3HT and ITO reduces electron barrier by 0.5 eV for IPcontact. Band bending and dipole formation are two possible reasons to reduce the electron barrier. By taking advantage of the electron extraction, IPcontact is employed as a composite cathode in an inverted solar cell by pre-coating a pristine P3HT buffer layer between a blended layer and ITO. The study paves a way to characterize the buried interface in solution processable optoelectronics by observing polarity change of TPV, and to fabricate the simplified inverted organic solar cell employing IPcontact to extract electrons.

We investigate the direct-current response of crystalline organic semiconductors in the presence of finite external electric fields by the quantum-classical Ehrenfest dynamics complemented with instantaneous decoherence corrections (IDC). The IDC is carried out in the real-space representation with the energy-dependent reweighing factors to account for both intermolecular decoherence and energy relaxation by which conduction occurs. In this way, both the diffusion and drift motion of charge carriers are described in a unified framework. Based on an off-diagonal electron-phonon coupling model for pentacene, we find that the drift velocity initially increases with the electric field and then decreases at higher fields due to the Wannier-Stark localization, and a negative electric-field dependence of mobility is observed. The Einstein relation, which is a manifestation of the fluctuation-dissipation theorem, is found to be restored in electric fields up to ~$10^5$ V/cm for a wide temperature region studied. Furthermore, we show that the incorporated decoherence and energy relaxation could explain the large discrepancy between the mobilities calculated by the Ehrenfest dynamics and the full quantum methods, which proves the effectiveness of our approach to take back these missing processes., Comment: 8 pages, 5 figures

We investigate the thermoelectric properties of one-dimensional (1D) graphene antidot arrays by nonequilibrium Greenʼs function method. We show that by introducing antidots to the pristine graphene nanoribbon the thermal conductance can be reduced greatly while keeping the power factor still high, thus leading to an enhanced thermoelectric figure of merit (ZT). Our numerical results indicate that ZT values of 1D antidot graphene arrays can be up to unity, which means the 1D graphene antidot arrays may be promising for thermoelectric applications.

Single-walled carbon nanotubes were deposited on one end of the etched carbon fiber electrodes by an electrophoretic method. The carbon nanotube bundles formed a dense network on the carbon fiber surface. The electrochemical properties of the composite carbon electrodes were studied in the buffered neutral solutions. The results in cyclic voltammetry's characteristic indicate that the electrons on the electrodes transfer very fast. Furthermore, the redox reactions of dopamine (DA) on the composite electrodes show good sensitivity. When the DA concentration was 0.02 mM, the peak current in differential pulse technique reached 1.33 microA after performing the background subtraction. In addition, the simultaneous detection of DA and ascorbic acid (AA) showed that the interference effect was not observed. It was suggested that the carbon composite microelectrodes have potential applications as electrochemical sensors inside a single cell.

Article history: By using the atomistic nonequilibrium Green's function method, we investigate the thermoelectric properties of graphene nanoribbons in the presence of two constrictions (or hexagonal graphene quantum dots). With decreasing widths of the constrictions, the thermal conductance of the nanoribbon can be reduced largely while S 2 Ge (S is the Seebeck coefficient and Ge is the electronic conductance) remains still high as compared with the results of the pristine nanoribbon. Thus, the thermoelectric figure of merit ZT can be enhanced largely. In fact, in the presence of narrowest constrictions the ZT values of the zigzag quantum dots can exceed one at room temperature, while the ZT values of the armchair quantum dots may be close to one, depending on the size of the dot.

This study introduces the general method of differential scanning calorimetry (DSC) for the purity assessment of chemical reference substances (CRSs). Thirty high-purity chemical reference substances were calibrated by the DSC method and the uncertainty of the measurements was calculated. The DSC method provided comparable CRS purity and uncertainty results to the method based on principle of mass balance (mass balance method). Therefore, the DSC method can be used for the purity assessment of suitable CRS. Purity determination by DSC has the advantage of practicality, speed, reproducibility, no corresponding reference standard requirement and no sample preparation is required. The DSC method is complementary to the mass balance method for the assay of chemical reference substances.

The discovery of magnetic field effects (MFEs) in organic light-emitting devices poses a new challenge for the theoretical studies. Based on the spin-boson theory of magnetotransport that we proposed recently, this article considers various contributions to the MFE. The role of triplet exciton, as an irreducible gradient of the environment in magnetotransport, is discussed extensively. Possible effect of the current caused by secondary charge on the MFE is taken into account to discuss the relation between magnetoresistance and magnetoelectroluminescence. Further experimental correspondence is also discussed.

We show a crossover from coherent to incoherent behavior of charge transport in crystalline organic semiconductors by considering the effect of shallow traps within the dynamical disorder model. The mixed quantum-classical system is treated by the Ehrenfest dynamics method complementing with instantaneous decoherence corrections and energy relaxation, which has been shown to properly make the system close to equilibrium. The shallow traps, which are incorporated by a static diagonal disorder, are shown to play a central role in the crossover. Temperature dependence of charge-carrier mobility is shown to be changed from being negative to positive with the strength of shallow traps increasing, which implies that there is a crossover from hopping to band-like transport. A higher electric field helps to recover the charge-carrier band-like transport behavior from the traps-caused hopping transport. In this way, a unified physical picture of the charge transport in crystalline organic semiconductors is proposed.

LaB(6) nanowires are ideal for applications as an electrical field-induced ion and electron point source due to their miniature dimensions, low work function, as well as excellent electrical, thermal, and mechanical properties. We present here a reliable method to fabricate and assemble single LaB(6) nanowire-based field emitters of different crystal orientations. The atomic arrangement, emission brightness from each crystal plane, and field emission stability have been characterized using field ion microscopy (FIM) and field emission microscopy (FEM). It is found that the 001 oriented LaB(6) nanowire emitter has the highest field emission symmetry while the 012 oriented LaB(6) nanowire has the lowest apical work function. The field emission stability from the single LaB(6) nanowire emitter is significantly better than either the LaB(6) needle-type emitter or W cold field emitters.

Annexin B1 (AnxB1) is a calcium-dependent phospholipid binding protein from Taenia solium cysticercus and has been reported to possess anticoagulant activity, to inhibit phospholipase A2, and to regulate membrane transport. Native AnxB1 and its selenomethionyl derivative have been overproduced in Escherichia coli and purified. The results of dynamic light scattering analysis showed that Hepes buffer combined with low concentration salts (NaCl or CaCl2) was beneficial for preventing aggregation and for AnxB1 stabilization in the storage. After the additive screen, crystals have been yielded in the presence of guanidine hydrochloride (Gn-HCl). We determined that a low concentration of Gn-HCl significantly delayed clotting time and increased anticoagulant activity. Analysis of the crystal showed that in the presence of Gn-HCl, AnxB1 crystallizes in orthorhombic space group, which is modified from the cubic space group for crystals grown in the absence of Gn-HCl. A high quality data set (at 1.9 A) has been co...

Single-crystalline potassium hollandite KTi{sub 8}O{sub 16.5} nanowires were synthesized by the molten salt method at 800 deg. C. Scanning electron microscopy observation shows that the nanowires are with octagonal cross-sections, and combined analyses of transmission electron microscopy and the electron diffraction results show that the terminated planes are angled 90 or 60 degrees to the growth direction, [001] crystallography direction. Ordering of the potassium cations in the tunnels was revealed by electron diffraction. The mechanism of one-dimensional growth of the nanowires was attributed to the oriented attachment mechanism.

Millimeter-long single-crystalline hexagonal ZnS nanobelts were grown on specific locations on a wafer scale. This is the first time that the millimeter-scale ZnS nanobelt has been synthesized. The longest nanobelts are about 3 mm. The as-grown nanobelts were characterized by means of field emission scanning electron microscopy, X-ray powder diffraction, high-resolution transmission electron microscopy, and selected area electron diffraction. The results indicate that the ultra-long nanobelts are pure single-crystalline hexagonal ZnS. There are two kinds of ZnS nanobelts existing in the products. One is the nanobelts that have two smooth sides and grow along the [0 0 1] longitudinal direction, and the other is the nanobelts that have one smooth side and one saw-teeth-like side, namely nanosaws, and grow along the [2 1 0] longitudinal direction. A vapor–liquid–solid mechanism is suggested for the lengthwise growth of the ZnS nanobelts (nanosaws) and a vapor–solid mechanism for the side direction growth of the saw-teeth of the nanosaws.

A Gaussian type spin-polarized electronic wave packet is constructed to investigate the spin transport behaviour in an infinite two-dimensional electron gas system with Rashba spin-orbit (SO) interaction by solving the Schrodinger equation exactly. In the presence of Rashba SO interaction, the spin-dependent force induces a momentum dependent splitting of the two spin directions, the average spin current indicates the corresponding spin accumulation clearly. Furthermore, the coherence of the injected spin-polarized wave packet, as well as the transverse force, decays during the motion in the Rashba SO regime.

Within an one-dimensional tight-binding model, we investigate the inelastic scattering processes of oppositely charged polarons in conjugated polymers under the influence of an external electric field, by using a nonadiabatic evolution method. It is found that the polaron pair does not necessarily scatter into an entity(neutral exciton), but a mixed state composed of both polarons and excitons. The yield of the neutral exciton depends sensitively on the strength of applied fields. Additionally, effects of interchain coupling on the scattering processes are also discussed, which shows that the interchain coupling is of fundamental importance and facilitates the formation of the polaron-exciton.

Electrical devices based on suspended multi-wall carbon nanotubes were constructed and studied. The chiral structure of each shell in a particular nanotube was determined using nanobeam electron diffraction in a transmission electron microscope. The transport properties of the carbon nanotube were also measured. The nanotube device length was short enough that the transport was nearly ballistic, and multiple subbands contributed to the conductance. Thermal excitation of carriers significantly affected nanotube resistance at room temperature.

Bipolaron dynamics in non-degenerate polymers are discussed using the nonadiabatic dynamic method. First, charge injection process from metal electrode to a nondegenerate polymer in a metal/polymer/metal structure has been investigated. We demonstrate that the dynamical formation of a bipolaron sensitively depends on the work function of metal electrode. We also study the bipolaron dissociation process. It is found that the electric field that can dissociate the bipolaron is up to 106 V/cm, which is consistent with experiments.

We investigate the dynamics of bipolaron in non-degenerate polymer (e.g. PPV) in an external electric field by using a nonadiabatic evolution method, which allows transition between instantaneous electronic states. When the applied electric field exceeds a critical value, a bipolaron is found to dissociate like the case of polaron due to the lattice distortion not being able to follow the fast moving electrons. The critical value is estimated to be of order 10 6 V / cm . This result is consistent with experiment in that a large increase in current in PPV occurs at high fields. At a given electric field, the saturation velocity of bipolaron will decrease with the increase of non-degenerate parameters t e .

Structural and magnetic properties of Fe-25Cr-12Co-1Si alloy thermo-magnetically treated under different external magnetic field conditions were investigated. Orientation and morphology of the ferromagnetic α1 phase embedded in α2 phase matrix before and after step ageing are characterized by transmission electron microscope(TEM). The results show that the ellipsoidal particles of ferromagnetic α1 phase are aligned along the direction of external magnetic field during isothermal magnetic ageing. Approximately 28% of the total coercivity can be attributed to the shape anisotropy of α1 phase particles induced by external magnetic field for Fe-25Cr-12Co-1Si alloy thermo-magnetically treated with a parallel magnetic field.

The structural and electronic properties of individual titanium oxide nanotubes have been studied using both empirical and ab initio calculations. Two different types of titanium oxide nanotubes (A-nanotube and B-nanotube) have been constructed and energy-minimized by molecular mechanics calculations. We found that the A-nanotubes are energetically more favorable than the B-nanotubes. The electronic band structure of the titanium oxide nanotubes was also calculated with respect to the tubule diameter and the tubule type using the ab initio method. The band gap of the A-nanotube was reduced by up to 60% as the tubule diameter decreases from 1.2 nm to 0.5 nm.

In the regime of strong nonlinearity, the validity of conventional perturbation based phonon transport theories is questionable. In particular, the renormalized phonons instead of phonons are responsible for heat transport in nonlinear lattices. In this work, we directly study the temperature and frequency dependent Mean Free Path (MFP) of renormalized phonons with the newly developed numerical tuning fork method. The typical 1D nonlinear lattices such as Fermi-Pasta-Ulam $\beta$ (FPU-$\beta$) lattice and $\phi^4$ lattice are investigated in details. It is found that the MFPs are inversely proportional to the frequencies of renormalized phonons rather than the square of phonon frequencies predicted by existing phonon scattering theory., Comment: 5 pages, 5 figures

The cell mapping methods were originated by Hsu in 1980s for global analysis of nonlinear dynamical systems that can have multiple steady-state responses including equilibrium states, periodic motions, and chaotic attractors. The cell mapping methods have been applied to deterministic, stochastic, and fuzzy dynamical systems. Two important extensions of the cell mapping method have been developed to improve the accuracy of the solutions obtained in the cell state space: the interpolated cell mapping (ICM) and the set-oriented method with subdivision technique. For a long time, the cell mapping methods have been applied to dynamical systems with low dimension until now. With the advent of cheap dynamic memory and massively parallel computing technologies, such as the graphical processing units (GPUs), global analysis of moderate- to high-dimensional nonlinear dynamical systems becomes feasible. This paper presents a parallel cell mapping method for global analysis of nonlinear dynamical systems. The simple cell mapping (SCM) and generalized cell mapping (GCM) are implemented in a hybrid manner. The solution process starts with a coarse cell partition to obtain a covering set of the steady-state responses, followed by the subdivision technique to enhance the accuracy of the steady-state responses. When the cells are small enough, no further subdivision is necessary. We propose to treat the solutions obtained by the cell mapping method on a sufficiently fine grid as a database, which provides a basis for the ICM to generate the pointwise approximation of the solutions without additional numerical integrations of differential equations. A modified global analysis of nonlinear systems with transient states is developed by taking advantage of parallel computing without subdivision. To validate the parallelized cell mapping techniques and to demonstrate the effectiveness of the proposed method, a low-dimensional dynamical system governed by implicit mappings is first presented, followed by the global analysis of a three-dimensional plasma model and a six-dimensional Lorenz system. For the six-dimensional example, an error analysis of the ICM is conducted with the Hausdorff distance as a metric.

Spinodal decomposition in Fe–25Cr–12Co–1Si alloy subjected to thermo-magnetic treatment under a 100 kOe magnetic field was investigated by transmission electron microscopy (TEM) and Mossbauer spectrometry. The high magnetic field was found to accelerate spinodal decomposition in the early stage, but restrain the coarsening process, which led to the formation of very fine modulated structures with small aspect ratio for the ferromagnetic α 1 phase. The abnormal deterioration of magnetic properties was mainly attributed to the decrease of shape anisotropy of ferromagnetic α 1 phase for the step-aged Fe–25Cr–12Co–1Si alloy.

Using a nonadiabatic evolution method, we investigate the spin filter effect in organic polymers in the presence of a local magnetic field. Through a spin-dependent magnetic field, polarons (charge carrier) with different spins will feel repulsive or attractive force determined by their spins. Our simulations show that in a single-site magnetic field (affecting electrons at a single site), for example V150 = 0.35 eV, or V150 = 0.45 eV, a spin-up polaron accelerated to saturated velocity by an electric field can pass through the field while the spin-down polaron is trapped. When the local field extends over several sites (Vn~exp[−(n−nc)2/n2w]), similar behaviour is also found. Simultaneously we find that it is more likely to realize the spin filter effect in a comparatively large field since the polaron which feels attractive force is easily trapped by a local magnetic field.

A unique type of carbon nanotubes with 2 to 5 layers of sidewalls and diameters less than 10 nm was synthesized by the thermal chemical vapor deposition (CVD) method with MgO supported Fe/Mo catalyst. Unlike the typical CVD grown multi-walled carbon nanotubes, these few-walled carbon nanotubes (FWNTs) have a high degree of structural perfection. They have enhanced electron field emission characteristics compared to the current commercial nanotubes, with a low threshold field for emission and improved emission stability.

Phonon effects in tunnelling through a double quantum dot molecule are investigated by use of a recently developed technique, which is based on an exact mapping of a many-body electron-phonon interaction problem onto a multichannel one-body problem. The molecule is sandwiched between two ideal electrodes and the electron at each dot of the molecule interacts independently with Einstein phonons. Single-electron transmission rates through the molecule are computed and the nonlinear spectrum obtained shows a structure with many more satellite peaks due to the excitations of phonons. The strength of resonant peaks is found to be strongly dependent on the number of excited phonons. The effects of electron-phonon interaction on the current and shot noise, depending on the voltage bias applied at the two electrodes as well as the potential energy of the molecule, are discussed.

Charge injection process from metal electrode to a nondegenerate polymer in a metal/ polymer/ metal structure has been investigated by using a nonadiabatic dynamic method. We demonstrate that the dynamical formation of a bipolaron sensitively depends on the strength of applied electric field, the work function of metal electrode, and the contact between the polymer and the electrode. For a given bias applied to one of the electrode (V0) and coupling between the electrode and the polymer (t′), such as V0=0.79 eV and t′=1 eV, the charge injection process depending on the electric field can be divided into the following three cases: (1) in the absence of the electric field, only one electron tunnels into the polymer to form a polaron near the middle of the polymer chain; (2) at low electric fields, two electrons transfer into the polymer chain to form a bipolaron; (3) at higher electric fields, bipolaron can not be formed in the polymer chain, electrons are transferred from the left electrode to right electrode through the polymer one by one accompanying with small irregular lattice deformations.

In a polymer chain, an extra electron or hole will distort the chain to form a charged polaron. Under the influence of an applied electric field, the polaron will be accelerated for a short time and then move at a constant velocity while it will be dissociated for the field being stronger than a threshold. Within a dynamical non-adiabatic evolution method, we simulate the motion of polaron under the influence of the electric field which is present for different periods. (1) We find the lattice oscillation behind the polaron is a moving multi-breather excitation, which bears the incresed energy due to the electric field acting on the polaron, so that the polaron can move at a constant speed even in the presence of an electric field. (2) We present a full picture for the polaron scattering from an impurity, which may trap or repulse the charged polaron.

Within an extended Su-Schrieffer-Heeger model, we made a lattice vibrational analysis of polyacene. In a singly-charged polyacene, the ground state contains an interchain-coupled polaron of quasi-D2h symmetry, around which we found thirteen localized modes in total. Among these localized modes, five (three B2u and two B3u) are infrared active, six (four Ag and two B1g) modes are Raman active, and the other two localized modes are asymmetric, which are both infrared active and Raman active. For the case a charged polaron is coupled with a neutral soliton in a finite polyacene chain, the vibrational modes are also calculated to display the coupling effect between self-trapping excitations on phonons. It is found that the localized phonons are determined mainly by the charged polaron, but the number and frequencies of the localized modes are influenced by the existence of the neutral soliton.

Dynamical formation processes of self-localized excitations induced by charge injection or photoexcitations in a polyacene chain are investigated by a nonadiabatic dynamic method. The polyacene chain is treated as two alternatively coupled polyacetylene chains. The initial lattice configuration is taken as the pristine polyacene chain. It contains an interchain-coupled neutral soliton as a consequence of odd-number sites in each of the two chains. The nonadiabatic dynamical processes are carefully investigated in the following physical cases: (1) electron injection; (2) electron transition from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO); (3) electron transition from HOMO to the localized soliton level, and (4) electron-hole pair excited at the continuum absorbtion edge for light polarized parallel to the chain. It is interestingly found that the centers of the electron and the hole excited by light polarized parallel to the chain are separated. Therefore, the photogenerated charge carriers should be favorable in polyacene, which is remarkably different from those found in a single polyacetylene chain.

In a polymer chain, an extra electron or hole distorts the chain to form a charged polaron, which is the charge carrier being responsible for conductivity. When an intermediate-strength electric field is applied, the polaron will be accelerated for a short time and then move at a constant velocity. The dynamical process of polaron in a polymer chain with impurities is simulated within a non-adiabatic evolution method, in which the electron wave function is described by the time-dependent Schrodinger equation while the polymer lattice is treated classically by a Newtonian equation of motion. We have considered two kinds of dynamical processes, one is the field-induced depinning of a charged polaron, which is initially bound by an attractive impurity; and the other is the scattering of a polaron from an impurity. In the former process, the charged polaron will depart from the attractive impurity only for the applied field with strength over a threshold, otherwise, the polaron will oscillate around the impurity. In the latter process, the charged polaron moves through the impurity in the presence of an electric field while it will be bounced back for a repulsive impurity or trapped to oscillate around an attractive impurity in the case that the applied electric field is weak and just be present for the polaron acceleration.

We have theoretically studied various one-, two- and three-dimensional half-filled Hubbard models from weak correlation cases to strong ones, and calculated the Lehmann’s spectra of the momentum-specified one-electron Green’s functions, as well as the total density of states (DOS), using the quantum Monte-Carlo method. In the region of intermediate correlation strength, we have found the DOS has new characteristic peaks near the Fermi level, in addition to the well-known upper and lower Hubbard-band peaks. We show these new peaks near the Fermi level comes from quasi-coherent states, while the upper and lower Hubbard-band peaks comes from strongly incoherent ones. This multi-peaked structure, appearing only in the intermediate region, is shown to be quite insensitive to the dimensionality. Finally, we compare our results with the static single impurity model, and give a rough and intuitive explanation for the origin of this newly obtained multi-peaked structure. Our results also qualitatively agree with the recent photoemission experiments on CaVO 3 and SrVO 3 crystals.

Within a tight-binding Su–Schrieffer–Heeger model, the elementary excitations and optical absorption of a polyacene chain are investigated. The polyacene chain composed of a number of aromatic rings is considered as two strongly coupled polyacetylene chains with an open boundary condition. First of all we found an interchain-coupled neutral soliton in a pristine chain as a consequence of odd-number sites in each chain. There are two localized electronic states accompanying the soliton and appearing in the conduction and valence bands, respectively. Moreover, an injected electron or hole will induce a polaron-like deformation mixed with the interchain soliton, while two extra electrons or holes will result in three separate solitons, among which one is doubly charged and other two are neutral. The optical absorption due to these elementary excitations are obtained.

We explore an instantaneous decoherence correction (IDC) approach for the decoherence and energy relaxation in the quantum-classical dynamics of charge transport in organic semiconducting crystals. These effects, originating from environmental fluctuations, are essential ingredients of the carrier dynamics. The IDC is carried out by measurement-like operations in the adiabatic representation. While decoherence is inherent in the IDC, energy relaxation is taken into account by considering the detailed balance through the introduction of energy-dependent reweighing factors, which could be either Boltzmann (IDC-BM) or Miller-Abrahams (IDC-MA) type. For a non-diagonal electron-phonon coupling model, it is shown that the IDC tends to enhance diffusion while energy relaxation weakens this enhancement. As expected, both the IDC-BM and IDC-MA achieve a near-equilibrium distribution at finite temperatures in the diffusion process, while the Ehrenfest dynamics renders system tending to infinite temperature limit. The resulting energy relaxation times with the two kinds of factors lie in different regimes and exhibit different dependence on temperature, decoherence time and electron-phonon coupling strength, due to different dominant relaxation process., Comment: 8 pages, 4 figures

The superconductivity and the lattice properties of a sintered MgB2 material have been investigated under high pressure up to 10 GPa. The transition temperature was found to decrease linearly with increasing hydrostatic pressure at a rate of 1.03 K GPa−1, which can be explained with the classical Bardeen–Cooper–Shrieffer theory based on an electron–phonon coupling mechanism. The crystal lattice exhibits an anisotropic compressibility characterized by a larger compressibility along the c-direction than the a/b-directions. The anisotropy is attributed to a weaker inter-plane bonding along the c-axis in comparison with a stronger intra-plane bonding perpendicular to the c-axis. The bulk modulus of the measured material was deduced to be 172 GPa.

It was found by the x-ray diffraction experiment under hydrostatic pressure that the carbon nanotubes are compressed easily with a high volume compressibility of 0.024 GPa−1. The single-walled carbon nanotubes are polygonized when they form bundles of hexagonal close-packed structure and the inter-tubular gap is smaller than the equilibrium spacing of graphite. Under high pressure, further polygonization occurs to accommodate the extra amount of volume reduction. The ratio of the short and the long diagonals in the hexagonalized cross section is found to have changed from 0.991 at zero pressure to 0.982 at 1.5 GPa pressure, when the Bragg reflection from the nanotube lattice diminished. Accompanying polygonization, a discontinuous change in electrical resistivity was observed at 1.5 GPa pressure, suggesting a phase transition had occurred.

Within an extended Su-Schrieffer-Heeger model, we investigate the localized phonons in a pristine polyacene chain, in which there is an interchain-coupled neutral soliton of D2h symmetry. In addition to three pairs of twofold-degenerate edge modes (three infrared active and three Raman active), we found in total nine localized modes, among which four (three B2u and one B3u) modes are infrared active and the others (two Ag and three B1g) modes are Raman active.

In this work, the structure stability of hexagonal Bi(PO[Formula: see text](H2O)[Formula: see text] has been investigated by high-pressure synchrotron X-ray diffraction measurements. The results show that the structure is stable within the pressure up to 18.3 GPa. The diffraction data are refined and the lattice constants [Formula: see text] and [Formula: see text] are determined, which is compressed by 6.3(7)% and 3.5(0)% within the experimental pressure, respectively. By fitting the pressure dependence of [Formula: see text] (unit cell volume divided by that at ambient pressure) with the second-order Birch equation of state, the bulk modulus [Formula: see text] is given to be about 87.1(0) GPa.

The thermoelectric effects of a single Aharonov–Bohm (SAB) ring and coupled double Aharonov–Bohm (DAB) rings have been investigated on a theoretical basis, taking into account the contributions of both electrons and phonons to the transport process by using the nonequilibrium Green's function technique. The thermoelectric figure of merit of the coupled DAB rings cannot be predicted directly by combining the values of two SAB ring systems due to the contribution of electron–phonon interaction to coupling between the two sites connecting the rings. We find that thermoelectric efficiency can be optimized by modulating the phases of the magnetic flux threading the two rings.

By using a simple model of soliton–antisoliton pairs to simulate the quantum lattice fluctuations in one-dimensional conjugated polymers, the subgap optical absorption results from the transitions between the lowest unoccupied and the highest occupied levels off the conduction and valence bands, respectively, in the soliton–antisoliton excitations. There is no gap in the absorption induced by the quantum fluctuation. It is shown that the ground-state nondegeneracy suppresses the quantum fluctuations, so that the subgap absorption is reduced and then there appears a clear onset in the absorption spectrum of nondegenerate polymers. The result is in good agreement with experiments.

An electron diffraction technique is described that enables both the calculation of electron diffraction intensity distribution from a given tubule structure and the deduction of its true helicity from an experimental electron diffraction pattern of the nanotube. The cylindricality and the helicity of nanotubes are taken into full account. An example of the applications is also presented as an illustration for the simulation of the electron diffraction pattern and the deduction of its true helicity of a single-walled helical carbon nanotube of indices 12 , 1 .

Single-crystalline CoWO 4 nanorods with average diameter of 20 nm and lengths of 100 to 300 nm have been successfully synthesized by a hydrothermal method using only CoCl 2 and Na 2 WO 4 as reaction reagents and distilled water as solvents. The structure and morphology of the nanorods were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscope (TEM), selected-area electron diffraction (SAED) and high-resolution TEM (HRTEM). This facile method does not need any seed, catalyst, surfactant, or template, thus is promising for large-scale and low-cost production with high-quality.