Full relativistic calculations of the quadrupole and electric field gradients for C_2,N_2,and O_2

In the present work we calculate the energies,quadrupole moments,and electric field gradients（EFGs） of molecules C2,N2,and O2 based on the DIRRCI method with basis aug-cc-pVTZ-DK.We prove that the quadratic force constant k2 is the product of charge and EFG at its equilibrium nuclear distance.The dipole charge distributions for these symmetrical molecules are all in equilibrium,however,the quadrupole charge distributions are far from equilibrium;among these,there is the most remarkable deviation from equilibrium for N2,for its many charges concentrate on two sides of the molecule,which is in agreement with the well-known characteristic of the nitrogen molecule.The relativistic effect is remarkable even for the same period.

Photodetachment of negative ion in a gradient electric field near a metal surface

Based on closed-orbit theory, the photodetachment of H- in a gradient electric field near a metal surface is studied. It is demonstrated that the gradient electric field has a significant influence on the photodetachment of negative ions near a metal surface. With the increase of the gradient of the electric field, the oscillation in the photodetachment cross section becomes strengthened. Besides, in contrast to the photodetachment of H- near a metal surface in a uniform electric field, the oscillating amplitude and the oscillating region in the cross section of a gradient electric field also become enlarged. Therefore, we can use the gradient electric field to control the photodetachment of negative ions near a metal surface. We hope that our results will be useful for understanding the photodetachment of negative ions in the vicinity of surfaces, cavities, and ion traps.

Quantum calculations for photodetachment cross sections of H^- in an inhomogeneous electric field

We calculate the photodetachment cross sections of H- in a gradient electric field based on traditional quantum approach. The system provides a rare example that the formulas for the cross sections can be explicitly derived by both the quantum approach and closed-orbit theory. The quantum results are compared with those of the closed-orbit theory. The correct phase values in the closed-orbit theory are essential and necessary to produce accurate cross sections. Our quantum results remove some previous ambiguities in assigning the phase values in the closed-orbit theory （G. C. Yang and M. L. Du 2007 Phys. Rev. A 75 029904E）.

Photoionization microscopy of Rydberg hydrogen atom in a non-uniform electrical field

In this paper,we investigate the photoionization microscopy of the Rydberg hydrogen atom in a gradient electric field for the first time.The observed oscillatory patterns in the photoionization microscopy are explained within the framework of the semiclassical theory,which can be considered as a manifestation of interference between various electron trajectories arriving at a given point on the detector plane.In contrast with the photoionization microscopy in the uniform electric field,the trajectories of the ionized electron in the gradient electric field will become chaotic.An infinite set of different electron trajectories can arrive at a given point on the detector plane,which makes the interference pattern of the electron probability density distribution extremely complicated.Our calculation results suggest that the oscillatory pattern in the electron probability density distribution depends sensitively on the electric field gradient,the scaled energy and the position of the detector plane.Through our research,we predict that the interference pattern in the electron probability density distribution can be observed in an actual photoionization microscopy experiment once the external electric field strength and the position of the electron detector plane are reasonable.This study provides some references for the future experimental research on the photoionization microscopy of the Rydberg atom in the non-uniform external fields.

Guided motion of short carbon nanotube driven by non-uniform electric field

The molecular dynamics simulations are performed to show that in aque- ous environments, a short single-walled carbon nanotube （SWCNT） guided by a long SWCNT, either inside or outside the longer tube, is capable of moving along the nanotube axis unidirectionally in an electric field perpendicular to the carbon nanotube （CNT） axis with the linear gradient. The design suggests a new way of molecule transportation or mass delivery. To reveal the mechanism behind this phenomenon, the free energy profiles of the system are calculated by the method of the potential of mean force （PMF）.

The First-Principle Calculation of La-doping Effect on Piezoelectricity in Tetragonal KNN Crystal

The La-dopping effect on the piezoelectricity in the K0.5Na0.5NbO3 （KNN） crystal with a tetragonal phase is investigated for the first time using the first-principle calculation based on density functional theory. The full potentiallinearized augumented plane wave plus local orbitals （APW-LO） method and the supercell method are used in the calculation for the KNN crystal with and without the La doping. The results show that the piezoelectricity originates from the strong hybridization between the Nb atom and the O atom, and the substitution of the K or Na atom by the La impurity atom introduces the anisotropic relaxation and enhances the piezoelectricity at first and then restrains the hybridization of the Nb-O atoms when the La doping content further increases.

The Bipolar Field-Effect Transistor:II.Drift-Diffusion Current Theory(Two-MOS-Gates on Pure-Base)

This paper describes the drift-diffusion theory of the bipolar field-effect transistor （BiFET） with two identical and connected metal-oxide-silicon-gates （MOS-gates） on a thin-pure-base. Analytical solution is obtained by partitioning the two-dimensional transistor into two one-dimensional problems coupled by the parametric sur- face-electric-potential. Total and component output and transfer currents and conductances versus D. C. voltages from the drift-diffusion theory, and their deviations from the electrochemical （quasi-Fermi） potential-gradient theory,are presented over practical ranges of thicknesses of the silicon base and gate oxide. A substantial contri- bution from the longitudinal gradient of the square of the transverse electric field is shown.

Photo-Detached Electron Flux Distribution in a Gradient Electric Field

This paper investigates the flux distributions of the electron photo-detached from Hion localized in a gradient electric field. In contrast with the photodetachment in the uniform electric field [Phys, Rev. A 40 （1989） 4983], where only two electron trajectories interfere at each given point on a detector, for the photodetachment in a gradient electric field, the electrons waves can travel along multiple paths from the negative ion to a given point on the detector plane, which makes the electron flux distributions on the detector plane become much complex. Using the semi-classicaJ theory, we put forward a formula for calculating the electron flux. Our calculation results suggest that the electron flux distributions on a given detector plane is not only related to the propagation time of the detached electron, but also related to the detached electron＇s energy. With the increase of the detached electron＇s energy, the oscillating region in the electron flux distributions becomes enlarged and the oscillating structure in the flux distributions becomes much more complicated. This study will guide future experiment research on the photodetachment microscopy of the negative ions in the presence of non-uniform external fields.