Structural and mass transport properties of liquid ytterbium in the temperature range 1123 K–1473 K

We have studied the structural and atomic transport properties of liquid f-shell Yb in the temperature range 1123 K–1473 K. Pair interactions between atoms are derived using a local pseudopotential. The potential parameters are fitted to the phonon dispersion curve at room temperature. The local pseudopotential used in the present study is computationally more efficient with only three parameters, and it is found to be transferable to the liquid phase without changing the parameters.Since the various computed properties agree with reported theoretical and experimental findings, the adopted fitting scheme is justified. As a significant outcome of the study, we find that(i) the melting in Yb is governed by the Lindemann's law,(ii)the mass transport mechanism obeys the Arrhenius law,(iii) the role of the three-particle correlation function in deriving the velocity autocorrelation function is small,(iv) the mean-square atomic displacement is more sensitive to the choice of interaction potential than the other bulk properties, and(v) liquid Yb does not show liquid–liquid phase transition within the studied temperature range. Further, due to the good description of the structural and mass transport properties, we propose that Yb remains divalent at reduced density.

Calculation of Transport Properties of CF4＋Noble Gas Mixtures

The present work is concerned with determining the viscosity,diffusion,thermal diffusion factor and thermal conductivity of five equimolar binary gas mixtures including:CF4-He,CF4-Ne,CF4-Ar,CF4-Kr,CF4-Xe from the principle of corresponding states of viscosity by the inversion technique.The Lennard-Jones (12-6) model potential is used as the initial model potential.The calculated interaction potential energies obtained from the inversion procedure is employed to reproduce the viscosities,diffusions,thermal diffusion factors,and thermal conductivities.The accuracies of the calculated viscosity and diffusion coefficients were 1% and 4%,respectively.

Determination of the transport properties in 4H-SiC wafers by Raman scattering measurement

The free carrier density and mobility in n-type 4H-SiC substrates and epilayers were determined by accurately analysing the frequency shift and the full-shape of the longitudinal optic phono-plasmon coupled （LOPC） modes, and compared with those determined by Hall-effect measurement and that provided by the vendors. The transport properties of thick and thin 4H-SiC epilayers grown in both vertical and horizontal reactors were also studied. The free carrier density ranges between 2× 10^18 cm^-3 and 8× 10^18 cm^-3with a carrier mobility of 30-55 cm2/（V.s） for ntype 4H-SiC substrates and 1× 10^16 -3× 10^16 cm^-3 with mobility of 290-490 cm2/（V.s） for both thick and thin 4H-SiC epilayers grown in a horizontal reactor, while thick 4H-SiC epilayers grown in vertical reactor have a slightly higher carrier concentration of around 8.1×10^16 cm^-3 with mobility of 380 cm2/（V.s）. It was shown that Raman spectroscopy is a potential technique for determining the transport properties of 4H-SiC wafers with the advantage of being able to probe very small volumes and also being non-destructive. This is especially useful for future mass production of 4H-SiC epi-wafers.

Transport properties of Tl_(2)Ba_(2)CaCu_(2)O_(8) microbridges on a low-angle step substrate

Tl-based superconducting devices have been drawn much attention for their high transition temperature(T_c), which allow the high temperature superconductors(HTS) devices to operate at temperature near 100 K. The realization of Tlbased devices will promote the research and application of HTS devices. In this work, we present transport properties of Tl_(2) Ba_(2) CaCu_(2) O_(8)(Tl-2212) microbridges across a low-angle step on LaAlO_(3)(LAO) substrate. We experimentally demonstrate intrinsic Josephson effects(IJEs) in Tl-2212 films by tailoring the geometry, i.e., reducing the width of the microbridges. In the case of a 1 μm width microbridge, in addition to the observation of voltage branches and remarkable hysteresis on the current–voltage(I–V) characteristics, the temperature dependence of differential resistance shows a finite resistance above 60 K when the bias current is below the critical current. For comparison, the wider microbridges are also investigated, exhibiting a highly critical current but do not showing obvious IJEs.

Transport Properties of LCMO Granular Films Deposited by the Pulsed Electron Deposition Technique

By finely controlling the deposition parameters in the pulsed electron deposition process, granular La 2/3 Ca 1/3 MnO 3 （LCMO） film was grown on silicon substrates. The substrate temperature, ambient pressure in the deposition chamber and acceleration potential for the electron beam were all found to affect the grain size of the film, resulting in different morphologies of the samples. Transport properties of the obtained granular films, especially the magnetoresistance （MR）, were studied. Prominent low-field MR was observed in all samples, indicating the forming of grain boundaries in the sample. The low-field MR show great sensitive to the morphology evolution, which reaches the highest value of about 40% for the sample with the grain size of about 250 nm. More interestingly, positive-MR （p-MR） was also detected above 300 K when low magnetic field applying, whereas it disappeared with higher magnetic field applied up to 1.5 and 2 Tesla. Instead of the spin- polarized tunneling process being commonly regarded as a responsible reason, lattice mismatch between LCMO film and silicon substrate appears to be the origin of the p-MR

Transport properties of warm and hot dense iron from orbital free and corrected Yukawa potential molecular dynamics

The equation of states,diffusions,and viscosities of strongly coupled Fe at 80 and 240 eV with densities from 1.6 to 40 g/cm^(3) are studied by orbital-free molecular dynamics,classical molecular dynamics with a corrected Yukawa potential and compared with the results from average atom model.A new local pseudopotential is generated for orbital free calculations.For low densities,the Yukawa model captures the correct ionic interaction behavior around the first peak of the radial distribution function(RDF),thus it gives correct RDFs and transport coefficients.For higher densities,the scaled transformation of the Yukawa potential or adding a short range repulsion part to the Yukawa potential can give correct RDFs and transport coefficients.The corrected potentials are further validated by the force matching method.

Determination of Transport Properties of Dilute Binary Mixtures Containing Carbon Dioxide through Isotropic Pair Potential Energies

The present work is concerned with extracting information about intermolecular potential energies of binary mixtures of CO2 with C2H6, C3H8, n-C4Hlo and iso-C4Hlo, by the usage of the inversion method, and then predicting the dilute gas transport properties of the mixtures. Using the inverted pair potential energies, the Chap- man-Enskog version of the kinetic theory was applied to calculate transport properties, except thermal conductivity of mixtures. The calculation of thermal conductivity through the methods of Schreiber et al. and Uribe et al. was discussed. Calculations were performed over a wide temperature range and equimolar composition. Rather accurate correlations for the viscosity coefficients of the mixtures in the temperature range were reproduced from the pre- sent unlike intermolecular potential energies. Our estimated accuracies for the viscosity are within ±2%. Acceptable agreement between the predicted values of the viscosity and thermal conductivity with the literature values demon- strates the predictive power of the inversion scheme. In the case of thermal conductivity our results are in favor of the preference of Uribe et al.＇s method over Schreiber et al.＇s scheme.

Theoretical Study on Electronic Transport Properties of Oligothiophene Molecular Devices

Based on the first-principles computational method and the elastic scattering Green＇s function theory, we have investigated the electronic transport properties of different oligothiophene molecular junctions theoretically. The numerical results show that the difference of geometric symmetries of the oligothiophene molecules leads to the difference of the contact configurations between the molecule and the electrodes, which results in the difference of the coupling parameters between the molecules and electrodes as well as the delocalization properties of the molecular orbitals. Hence, the series of oligothiophene molecular junctions display unusual conductive properties on the length dependence.

Transport properties of zigzag graphene nanoribbons adsorbed with single iron atom

We have performed density-functional calculations of the transport properties of the zigzag graphene nanoribbon （ZGNR） adsorbed with a single iron atom. Two adsorption configurations are considered, i.e., iron adsorbed on the edge and on the interior of the nanoribbon. The results show that the transport features of the two configurations are similar. However, the transport properties are modified due to the scattering effects induced by coupling of the ZGNR band states to the localized 3d-orbital state of the iron atom. More importantly, one can find that several dips appear in the transmission curve, which is closely related to the above mentioned coupling. We expect that our results will have potential applications in graphene-based spintronic devices,

Transport properties of boron nanotubes investigated by ab initio calculation

We investigate atomic and electronic structures of boron nanotubes （BNTs） by using the density functional theory （DFT）. The transport properties of BNTs with different diameters and chiralities are studied by the Keldysh nonequilibrium Green function （NEGF） method. It is found that the cohesive energies and conductances of BNTs decrease as their diameters decrease. It is more difficult to form （N, 0） tubes than （M, M） tubes when the diameters of the two kinds of tubes are comparable. However, the （N, 0） tubes have a higher conductance than the （M, M） tubes. When the BNTs are connected to gold electrodes, the coupling between the BNTs and the electrodes will affect the transport properties of tubes significantly.

Strain effect on transport properties of hexagonal boron—nitride nanoribbons

The transport properties of hexagonal boron-nitride nanoribbons under the uniaxial strain are investigated by the Green＇s function method. We find that the transport properties of armchair boron-nitride nanoribbon strongly depend on the strain. In particular, the features of the conductance steps such as position and width are significantly changed by strain. As a strong tensile strain is exerted on the nanoribbon, the highest conductance step disappears and subsequently a dip emerges instead. The energy band structure and the local current density of armchair boron nitride nanoribbon under strain are calculated and analysed in detail to explain these characteristics. In addition, the effect of strain on the conductance of zigzag boron-nitride nanoribbon is weaker than that of armchair boron nitride nanoribbon.

Transport properties and microstructure of La_(0.7)Sr_(0.3)MnO_3 nanocrystalline thin films grown by polymer-assisted chemical solution deposition

Perovskite-based materials can be widely used in the aerospace and transportation field. Perovskite man-ganese oxides La0.7Sr0.3MnO3 （LSMO） thin films were grown on LaAlO3 （100） and Si （100） single crystal sub-strates by the polymer-assisted chemical solution deposi-tion （PACSD） method. Electronic transport behavior, microstructure, and magnetoresistance （MR） of LSMO thin films on different substrates were investigated. The resis-tance of LSMO films fabricated on LaAlO3 substrates is smaller than that on the Si substrates. The magnetic field reduces resistance of LSMO films both on Si and LAO in the wide temperature region, when the insulator-metal transition temperature shifts to higher temperature. The low-field magnetoresistance of LSMO films on Si in low temperature range at 1 T is larger than that of LSMO films on LAO. However, the MR of LSMO film on LAO films at room-temperature is about 5.17%. The thin films are smooth and dense with uniform nanocrystal size grain. These results demonstrate that PACSD is an effective technique for producing high quality LSMO films, which is significant to improve the magnetic properties and the application of automotive sensor.

Influence of Al Composition on Transport Properties of Two-Dimensional Electron Gas in Al_xGa_(1-x)N/GaN Heterostructures

Magnetotransport properties of two-dimensional electron gases （2DEG） in AlxGa1-x N/GaN heterostructures with different Al compositions are investigated by magnetotransport measurements at low temperatures and in high magnetic fields. It is found that heterostructures with a lower Al composition in the barrier have lower 2DEG concentration and higher 2DEG mobility.

Effect of Chemical Doping on the Electronic Transport Properties of Tailoring Graphene Nanoribbons

The electronic transport properties of a molecular junction based on doping tailoring armchair-type graphene nanoribbons（AGNRs）with different widths are investigated by applying the non-equilibrium Green＇s function formalism combined with first-principles density functional theory.The calculated results show that the width and doping play significant roles in the electronic transport properties of the molecular junction.A higher current can be obtained for the molecular junctions with the tailoring AGNRs with W=11.Furthermore,the current of boron-doped tailoring AGNRs with widths W=7 is nearly four times larger than that of the undoped one,which can be potentially useful for the design of high performance electronic devices.

Effect of Chirality on the Electronic Transport Properties of the Thioxanthene-Based Molecular Switch

Based on the nonequilibrium Green function method and density functional theory calculations, we theoretically investigate the effect of chirality on the electronic transport properties of thioxanthene-based molecular switch. The molecule comprises the switch which can exhibit different chiralities, that is, cis-form and trans-form by ultraviolet or visible irradiation. The results clearly reveal that the switching behaviors can be realized when the molecule converts between cis-form and trans-form. ~urthermore, the on-off ratio can be modulated by the chirality of the carbon nanotube electrodes. The maximum on-off ratio can reach 109 at 0.4 V for the armchair junction, suggesting potential applications of this type of junctions in future design of functional molecular devices.

Transport properties of doped Bi2Se3 and Bi2Te3 topological insulators and heterostructures

In this review article, the recent experimental and theoretical research progress in Bi2Se3-and Bi2Te3-based topological insulators is presented, with a focus on the transport properties and modulation of the transport properties by doping with nonmagnetic and magnetic elements. The electrical transport properties are discussed for a few different types of topological insulator heterostructures, such as heterostructures formed by Bi2Se3-and Bi2Te3-based binary/ternary/quaternary compounds and superconductors, nonmagnetic and magnetic metals, or semiconductors.

Determination of Transport Properties for Dilute Gas Mixtures Involving Carbon Tetrafluoride

In our previous work,we calculated transport properties of pure gaseous polyatomic carbon tetrafluoride(CF4) and five equimolar binary gas mixtures of CF4 with noble gases through inversion technique.The present work is a continuation of our studies on determining the transport properties of binary gas mixtures CF4 with some gases including three diatomic molecules CO,N2,and O2,a linear polyatomic CO2,and two non-linear polyatomic molecules SF6 and CH4.The Chapman-Enskog and Vesovic-Wakeham methods as well as inversion procedure are used to determine the viscosities,diffusivities,and thermal conductivities,which deviates from the literature values within 1%,4%,and 5%,respectively.

Effect of Zn Doping on Transport Properties of La_(2/3)Sr_(1/3)Mn_(1-x)Zn_xO_3 Films

La2/3 Sr1/3 Mn1-x ZnxO3films （x =0.05, 0.1,0.3, and 0.5） were prepared using magnetron sputtering method, and the effect of Zn doping on transport properties of the films was studied. An analysis of X-ray diffraction showed that the main phase of the bulk target was orthorhombic and the films had better epitaxial character. It was found that the films with x =0.05 and x =0.1 exhibited typical insulator-metal transition. No transition of the films with x≥0.3 was observed and the dominant transport was variable-range hopping due to observable secondary phase ZnO. These could be attributed to the Zn doping effect on manganites.

Electrical Transport Properties of Type-Ⅷ Sn-Based Single-Crystalline Clathrates (Eu/Ba)8Ga16Sn30 Prepared by Ga Flux Method

Single-crystalline samples of Eu/Ba-filled Sn-based type-Ⅷ clathrate are prepared by the Ga flux method with different stoichiometric ratios. The electrical transport properties of the samples are optimized by Eu doping. Results indicate that Eu atoms tend to replace Ba atoms. With the increase of the Eu initial content, the carrier density increases and the carrier mobility decreases, which leads to an increase of the Seebeck coefficient. By contrast, the electrical conductivity decreases. Finally, the sample with Eu initial content of x = 0.75 behaves with excellent electrical properties, which shows a maximal power factor of 1.51 mW·m^-1K^-2 at 480K, and the highest ZT achieved is 0.87 near the temperature of 483K.

Inverse Stone-Thrower-Wales defect and transport properties of 9AGNR double-gate graphene nanoribbon FETs

Defect-based engineering of carbon nanostructures is becoming an important and powerful method to modify the electron transport properties in graphene nanoribbon FETs. In this paper, the impact of the position and symmetry of the ISTW defect on the performance of low dimensional 9AGNR double-gate graphene nanoribbon FET (DG-GNRFET) is investigated. Analyzing the transmission spectra, density of states and current-voltage characteristics shows that the defect effect on the electron transport is considerably varied depending on the positions and the orientations (the symmetric and asymmetric configuration) of the ISTW defect in the channel length. Based on the results, the asymmetric ISTW defect leads to a more controllability of the gate voltages over drain current, and drain current increases more than 5 times. The results have also con rmed the ISTW defect engineering potential on controlling the channel electrical current of DG-AGNR FET.