First-Principles Study of Structural and Electronic Properties of Layered B2CN Crystals

Based on the hexagonal BN structure, six possible layered B~ CN structures are constructed. Their total energies, lattice constants as well as electronic properties are calculated using the ab initio pseudopotential density functional method within the local density approximation. The calculated results show that the B2 CN-V configuration with AA stacking sequence is the most stable among the six B2CN layered structures. The characteristics of electronic structures indicate that the B2 CN-V shows metallicity, which mainly comes from -B1-C-B1-C- chains.     

Photon-Assisted Conductance Structure for a Quantum Dot

We investigate theoretically the electron transport of a two-level quantum dot irradiated under a weak laser field at low temperatures in the rotating wave approximation. Using the method of the Keldysh equation of motion for nonequilibrium Green function, we examine the conductance for the system with photon polarization perpendicular to the tunnelling current direction. It is demonstrated that by analytic analysing and numerical examples, a feature of conductance peak splitting appears, and the dependence of conductance on the incident laser frequency and self-energy are discussed.     

Chiral Symmetry Breaking During Growing Process of NaClO3 Crystal under Direct-Current Electric Field

We investigate the influence of dc electric field on chiral symmetry breaking during the growing process of NaClO3 crystal. Nucleation and growth of NaClO3 are completed from an aqueous solution by a fast cooling temperature technology. A pair of polarization microscopes are used to identify a distribution of chiral crystals. Experimental results indicate that the dc electric field has an effect on distribution of chirality, but the direction of the dc electric field is not sensitive to the chiral autocatalysis and selectivity, i.e. the nature convection driving by the gravity does not play an important role on a thin layer of NaClO3 solution. The experimental phenomena may be elucidated by the ECSN mechanism.     

Bounce-Averaged Acceleration of Energetic Electrons by Whistler Mode Chorus in the Magnetosphere

We construct the bounce-averaged diffusion coefficients and study the bounce-averaged acceleration for energetic electrons in gyroresonance with whistler mode chorus. Numerical calculations have been performed for a band of chorus frequency distributed over a standard Gaussian spectrum specifically in the region near L = 4.5, where peaks of the electron phase space density occur. It is found that whistler mode chorus can efficiently accelerate electrons and can increase the phase space density at energies of about 1 MeV by more than one order of magnitude about one day, in agreement with the satellite observations during the recovery phase of magnetic storms.     

Electronic Structure of Si1-xⅣx/Si Superlattices on Si （001）

We have preformed systematical ab initio studies of the structural and electronic properties of short-period Si1-xⅣx/Si （x = 0.125, 0.25, 0.5, Ⅳ=Ge, Sn） superlattices （SLs） grown along the [001] direction on bulk Si. The present calculations reveal that the Si0.875Ge0.125/Si, Si0.75Ge0.25/Si and Si0.875Sn0.125/Si are the F-point direct bandgap semiconductors. The technological importance lies in the expectation that the direct gap Si1-xⅣx/Si SLs may be used as components in integrated optoelectronic devices, in conjunction with the already well-established and highly advanced silicon technology.     

Ab Initio Comparative Study of Zincblende and Wurtzite ZnO

By employing the first-principles pseudopotential plane-wave method, the physical properties of zincblende ZnO are investigated in comparison with those of the common wurtzite structure. Zincblende ZnO is predicted to be a direct gap semiconductor. Compared to the wurtzite structure, the zincblende ZnO is characterized by smaller bandgap and pressure coefficient, larger electron effective mass, increasing static dielectric constants and more covalent bonding. Furthermore, the optical properties including dielectric function and energy loss function of zincblende ZnO were obtained and analysed with some features. These aspects reveal promising applications of zincblende ZnO in optoelectronic devices.     

Density functional theory study on LaNi4.5Al0.5 hydride phase： electronic properties and sites occupation＊

In this paper the crystal structure, electronic structure and hydrogen site occupation of LaNi4.5Al0.5Hy hydride phase （y = 5.0, 6.0） have been investigated by using full-potential linearized augmented plane wave method. The hydrogen atoms were found to prefer the 6m, 12o and 12n sites, while no 4h sites were occupied. A narrowed Ni-d band is found due to the lattice expansion, the total density of states at EF increases with y, which indicates that the compounds become less stable. The interaction between Al and Ni, H plays a dominant role in the stability of LaNi4.5Al0.5 hydride phase. The smaller the shift of EF towards the higher energy region, the more stable the compounds will be. The obtained results are compared with experimental data and discussed in the light of previous works.     

Multiple ionization of argon accompanied by electron loss and capture of 0.22-6.35 MeV C^q＋ ions

In this paper a projectile ions recoil ions coincidence technique is employed to investigate the target ionization and projectile charge state changing processes in the collision of 0.22-6.35 MeV Cq^＋ （q = 1 - 4） ions with argon atoms. The partial cross section ratios of the double, triple, quadruplicate ionization to the single ionization （or the single capture） of argon associated with single electron loss （or single electron capture） by the projectile are measured and compared with the previous experimental results. In the present experiment, it is observed that the ratios of ionization cross sections R associated with single loss and single capture depend strongly on the projectile charge state and vary significantly with different reaction channels as impact energy increases. In addition, this paper gets empirical scaling laws for the ionization cross section ratios R corresponding to the projectile single loss and finds that the ratios of the double ionization to the single ionization associated with single electron capture remain constant in the present energy range.     

One-step discrimination scheme on N-particle Greenberger-Horne-Zeilinger bases

We present an experimentally feasible one-step discrimination scheme on Bell bases with trapped ions, and then generalize it to the case of N-ion Greenberger-Horne-Zeilinger （GHZ） bases. In the scheme, all the orthogonal and complete N-ion GHZ internal states can be exactly discriminated only by one step, and thus it takes very short time. Moreover, the scheme is insensitive to thermal motion and dose not require the individual addressing of the ions. The Bell-state and GHZ-state one-step discrimination scheme can be widely used in quantum information processing based on ion-trap set-up.     

Photo-detachment cross section of H- near two parallel interfaces

The photo-detachment cross section of H^- near two parallel elastic interfaces is derived and calculated by using the closed orbit theory. The photo-detachment cross section of H^- near two interfaces is shown to exhibit multi-periodic oscillations when the distance between the H^- and the interface is varied. Each peak in the Fourier transformed photo-detachment cross section corresponds to the length of a closed orbit, which is quite similar to the case of atomic spontaneous emissions in a dielectric slab. This study provides a new understanding of the photo=detachment process of H^- in the presence of interfaces.