Quantum Waveguide Properties of Bethe Lattices with a Ring

Based on waveguide theory we investigate electronic transport properties of Bethe lattices with a mesoscopic ring threaded by a magnetic flux. The generalized eigen-function method (GEM) is used to calculate the transmission and reflection coefficients up to the fifth generation of Bethe lattices. The relationships among the transmission coefficient T, magnetic flux Φ and wave vector kl are investigated in detail. The numerical results are shown by the three-dimensional plots and contour maps. Some resonant-transmission features and the symmetry of the transmission coefficient T to flux Φ are observed and discussed.     

Reflection and transmission of acoustic waves on multilayered porous media

Based on the Boit theory of acoustic wave propagation in fluid-satu-rated porous medium we have studied in this paper the acoustic reflection andtransmission on multilayered porous media,in which the adequate boundaryconditions across the interfaces are taken into account.Numerical calculationsof the reflection and transmission coefficients at different incident angles andfrequencies of the fast compressional wave incident on porous media with threeor four layers are presented.The results indicate that the maximum or mini-mum reflection and transmission coefficients appear at certain ratios of thewavelength to the thickness.The acoustic incident angle and porous mediumproperties are shown to affect significantly these coefficients.As an example,the measured transmission coefficients in a water-saturated fused glass beadsample are in good agreement with theoretical prediction.     

The response of temperature and hydrostatic pressure of zinc-blende GaxIn1-xAs semiconducting alloys

<正>The electronic band structure of Ga_xIn_1-xAs alloy is calculated by using the local empirical pseudo-potential method including the effective disorder potential in the virtual crystal approximation.The compositional effect of the electronic energy band structure of this alloy is studied with composition x ranging from 0 to 1.Various physical quantities such as band gaps,bowing parameters,refractive indices,and high frequency dielectric constants of the considered alloys with different Ga concentrations are calculated.The effects of both temperature and hydrostatic pressure on the calculated quantities are studied.The obtained results are found to be in good agreement with the available experimental and published data.     

Electromagnetic Wave Transmission from Slightly Gaussian Rough Surface of Layered Medium

The electromagnetic wave transmission from the slightly rough surface of three-layered medium is studied, and formulae of the transmission coefficients for different polarizations are derived using the small perturbation method. A Gaussian rough surface is presented for describing rough surface of the layered medium, the influence of permittivity of the layered medium, the mean layer thickness of the intermediate medium, the roughness surface parameters and the incident frequency on the transmission coefficient of HH polarization are obtained and discussed with numerical implementation.     

Electronic transmission of three-terminal pyrene molecular bridge

This paper investigates theoretically the electronic transmission spectra of the three terminal pyrene molecular bridge and the quantum current distribution on each bond by the tight-binding model based on nonequilibrium Green's function and the quantum current density approach, in which one π molecular orbital is taken into account per carbon atom when the energy levels and HOMO-LUMO gap are obtained. The transmission spectra show that the electronic transmission of the three terminal pyrene molecular bridge depends obviously on the incident electronic energy and the pyrene eigenenergy. The symmetrical and oscillation properties of the transmission spectra are illustrated. A novel plus-minus energy switching function is found. The quantum current distribution shows that the loop currents inside the pyrene are induced, and some bond currents are much larger than the input and the output currents. The reasons why the loop currents and the larger bond currents are induced are the phase difference of the atomic orbits and the degeneracy of the molecular orbits. The calculations illustrate that the quantum current distributions are in good agreement with Kirchhoff quantum current conservation law.     

Geometries,stabilities, and electronic properties analysis in In_nNi~((0,±1)) clusters: Molecular modeling and DFT calculations

Density functional theory(DFT) with the B3 LYP method and the SDD basis set is selected to investigate In_nNi,In_nNi~-, and In_nNi~+ (n = 1–14) clusters. For neutral and charged systems, several isomers and different multiplicities are studied with the aim to confirm the most stable structures. The structural evolution of neutral, cationic, and anionic In_nNi clusters, which favors the three-dimensional structures for n = 3–14. The main configurations of the In_nNi isomers are not affected by adding or removing an electron, the order of their stabilities is also nearly not affected. The obtained binding energy exhibits that the Ni-doped In_(13) cluster is the most stable species of all different sized clusters. The calculated fragmentation energy and the second-order energy difference as a function of the cluster size exhibit a pronounced even–odd alternation phenomenon. The electronic properties including energy gap(E_g), adiabatic electron affinity(AEA), vertical electron detachment energy(VDE), adiabatic ionization potential energy(AIP), and vertical ionization potential energy(VIP) are studied. The total magnetic moments show that the different magnetic moments depend on the number of the In atoms for charged In_nNi. Additionally, the natural population analysis of In_nNi~((0,±1)clusters is also discussed.     

Ab-initio density functional theory study of a WO3 NH3-sensing mechanism

WO 3 bulk and various surfaces are studied by an ab-initio density functional theory technique.The band structures and electronic density states of WO 3 bulk are investigated.The surface energies of different WO 3 surfaces are compared and then the (002) surface with minimum energy is computed for its NH 3 sensing mechanism which explains the results in the experiments.Three adsorption sites are considered.According to the comparisons of the energy and the charge change between before and after adsorption in the optimal adsorption site O 1c,the NH 3 sensing mechanism is obtained.     

Properties of Graphene Based Parametric Pump

The adiabatic parametric electron pump of the infinite zigzag graphene ribbons and the infinite armchair graphene ribbons is investigated by the tight binding method. The pumping signals are added by two gates around the ribbons. It is shown that the de current can be pumped out by cyclically varying the two gate voltages and the pumped current strongly depends on the driving frequency, the pumping amplitude and the phase difference of the gate voltages. The pumped current is mediated by the graphene energy levels and its peaks occur around the energies where transmission coefficients and density of states are large. The pump current may give one peak or two opposite peaks corresponding to each transmission peak or transmission pair peaks. The height and width of the current peaks increase with the amplitude of the pumping driving voltages. The pumped current is antisymmetric about the phase difference Ф=π and for small pumping amplitude the pumped current is a sinusoidal function of the phase difference. Some graphene ribbons, although with different widths, have very similar contours of the transmission coefficients and give the same pumped current figures.     

Critical Behavior of the Gaussian Model with Periodic Interactions on Diamond—Type Hierarchical Lattices in External Magnetic Fields

The Gaussian spin model with periodic interactions on the diamond-type hierarchical lattices is constructed by generalizing that with uniform interactions on translationally invariant lattices according to a class of substitution sequences.The Gaussian distribution constants and imposed external magnetic fields are also periodic depending on the periodic characteristic of the interaction onds.The critical behaviors of this generalized Gaussian model in external magnetic fields are studied by the exact renormalization-group approach and spin rescaling method.The critical points and all the critical exponents are obtained.The critical behaviors are found to be determined by the Gaussian distribution constants and the fractal dimensions of the lattices.When all the Gaussian distribution constants are the same,the dependence of the critical exponents on the dimensions of the lattices is the same as that of the Gaussian model with uniform interactions on translationally invariant lattices.     

Comparison of electronic structure between monolayer silicenes on Ag(111)

√√The electronic structures of monolayer silicenes(4 × 4 and■×■R13.9o) grown on Ag(111) surface are studied by scanning tunneling spectroscopy(STS) and density functional theory(DFT) calculations. While both phases have similar electronic structures around the Fermi level, significant differences are observed in the higher energy unoccupied states.The DFT calculations show that the contributions of Si 3pz orbitals to the unoccupied states are different because of their different buckled configurations.     

Ab-initio density functional theory study of a WO3 NHa-sensing mechanism

WO3 bulk and various surfaces are studied by an ab-initio density functional theory technique. The band structures and electronic density states of WO3 bulk are investigated. The surface energies of different WO3 surfaces are compared and then the （002） surface with minimum energy is computed for its NH3 sensing mechanism which explains the results in the experiments. Three adsorption sites are considered. According to the comparisons of the energy and the charge change between before and after adsorption in the optimal adsorption site Olc, the NH3 sensing mechanism is obtained.     

Orientation effects on the bandgap and dispersion behavior of 0.91Pb(Zn_1/3Nb_2/3)O₃-0.09PbTiO₃ single crystals

0.91Pb(Zn1/3Nb2/3)O3-0.09PbTiO 3(PZN-9%PT) single crystals with different orientations are investigated by using a spectroscopic ellipsometer,and the refractive indices and the extinction coefficients are obtained.The Sellmeier dispersion equations for the refractive indices are obtained by the least square fitting,which can be used to calculate the refractive indices in a low absorption wavelength range.Average Sellmeier oscillator parameters E o,λ o,S o,and E d are calculated by fitting with the single-term oscillator equation,which are related directly to the electronic energy band structure.The optical energy bandgaps are obtained from the absorption coefficient spectra.Our results show that the optical properties of [001] and [111] poled crystals are very similar,but quite different from those of the [011] poled crystal.     

Electronic transport of Lorentz plasma with collision and magnetic field effects

The electronic transverse transport of Lorentz plasma with collision and magnetic field effects is studied by solving the Boltzmann equation for different electron density distributions. For the Maxwellian distribution, it is shown that transport coefficients decrease as ? increases, ? is the ratio of an electron's magneto-cyclotron frequency to plasma collision frequency. It means that the electrons are possible to be highly collimated by a strong magnetic field. For the quasimonoenergetic distribution with different widths, it is found that the transport coefficients decrease greatly as εˉ decreases.In particular when the width approaches to zero the transverse transport coefficients are hardly affected by the magnetic field and the minimal one is obtained. Results imply that the strong magnetic field and quasi-monoenergetic distribution are both beneficial to reduce the electronic transverse transport. This study is also helpful to understand the relevant problems of plasma transport in the background of the inertial confinement fusion.     

ELECTRONIC PROPERTIES FOR A CLASS OF ONE-DIMENSIONAL QUASILATTICES

We have studied a new class of one-dimensional quasiperiodic lattices, for which the substitution rules are B→BA, and A→BAB. The Kohmoto-Kadenoff-Tang (KKT) renormalization group method has been used to study the asymptotical behavior of the spectrum. It is found that the energy spectra are Cantor-like but have different salf-similarity from that of Fibonacci lattice. By use of several different criteria, three kinds of wave function behavior (extended, localized, and intermediate states) are clearly observed.     

C4v Symmetry Crystal Field and Ground State Wavefunction of the VO^2＋ Ion

The spin-Hamiltonian parameters obtained from EPR studies of the VO^2＋ ion in different diamagnetic host lattices are used to estimate the ground state wavefunctions. These are of dxy type with admixture of the excited states dx2-y2, dyz and dxz. The hyperfine interaction parameter and Fermi contact term for the VO^2＋ doped crystals are determined using the coefficients of the ground state. The various parameters are correlated to the ligand properties of the complexes.     

Effective Atomic Numbers for Fe-Mn Alloy Using Transmission Experiment

The effective atomic numbers （Zeff ） and effective electron density （Ne ） for Fe-Mn alloy with different Mn contents are calculated using the mass attenuation coefficients μ/p obtained via XCOM in the photon energy range of i keV-1 GeV. The results are compared with the values measured at the photon energy of 662, 1170 and 1332keV.     

Electronic structures and magnetocrystalline anisotropy energies of ordered Co1-xNix alloys: a first principles study

The electronic structures and magnetocrystalline anisotropy(MA) of ordered hexagonal close-packed(hcp) Co1-xNix alloys are studied using the full-potential linear-augmented-plane-wave(FLAPW) method with generalized gradient approximation(GGA).Great changes of magnetocrystalline anisotropy energy(MAE) are gained with different Ni compositions.Also,in-plane magnetocrystalline anisotropy is obtained for Co 15 Ni in which the Snoek’s limit is exceeded.It is found that the changes of the symmetry of the crystal field on Ni induce small variations in band structures around the Fermi level under different compositions,which plays an important role in modulating the magnetization direction,where the hybridization between Co-3d and Ni-3d orbits is of special importance in deciding the magnetocrystalline anisotropy of itinerant states.The rigid-band model is inapplicable to explain the evolution of magnetocrystalline anisotropy energy with Ni composition,and it is also inadequate to predict the magnetocrystalline anisotropy energy through the anisotropy of the orbital magnetic moment.     

Phonon relaxation and heat conduction in one-dimensional Fermi-Pasta-Ulam β lattices by molecular dynamics simulations

The phonon relaxation and heat conduction in one-dimensional Fermi-Pasta-Ulam (FPU) β lattices are studied by using molecular dynamics simulations.The phonon relaxation rate,which dominates the length dependence of the FPU β lattice,is first calculated from the energy autocorrelation function for different modes at various temperatures through equilibrium molecular dynamics simulations.We find that the relaxation rate as a function of wave number k is proportional to k 1.688,which leads to a N 0.41 divergence of the thermal conductivity in the framework of Green-Kubo relation.This is also in good agreement with the data obtained by non-equilibrium molecular dynamics simulations which estimate the length dependence exponent of the thermal conductivity as 0.415.Our results confirm the N 2/5 divergence in one-dimensional FPU β lattices.The effects of the heat flux on the thermal conductivity are also studied by imposing different temperature differences on the two ends of the lattices.We find that the thermal conductivity is insensitive to the heat flux under our simulation conditions.It implies that the linear response theory is applicable towards the heat conduction in one-dimensional FPU β lattices.     

Orientation effects on the bandgap and dispersion behavior of 0.91Pb（Zn_（1/3）Nb_（2/3））O_3-0.09PbTiO_3 single crystals

0.91Pb(Zn_1/3Nb_2/3)O₃--0.09PbTiO₃ (PZN--9%PT) single crystals with different orientations are investigated by using a spectroscopic ellipsometer, and the refractive indices and the extinction coefficients are obtained. The Sellmeier dispersion equations for the refractive indices are obtained by the least square fitting, which can be used to calculate the refractive indices in a low absorption wavelength range. Average Sellmeier oscillator parameters E_o, $\lambda$_o, S_o, and E_d are calculated by fitting with the single-term oscillator equation, which are related directly to the electronic energy band structure. The optical energy bandgaps are obtained from the absorption coefficient spectra. Our results show that the optical properties of [001] and [111] poled crystals are very similar, but quite different from those of the [011] poled crystal.     

Dependence of Conductance of Corrugated Graphene Quantum Dot on Geometrical Features

Dependence of conductance of corrugated graphene quantum dot （CGQD） on geometrical features including length, width, connection and edge is investigated by the first principles calculations. The results demonstrate that the conductance of CGQD with different geometrical features is different from each other. The positions and amplitudes of discrete levels in densities of states and transmission coefficients are sensitive to geometrical features. The I-V characteristics of graphene are modified by size and edge, it is surprise the current does not change monotonously but oscillatory with length. And they are slight change for different connections.