Splitting the fast and slow motions in molecular dynamics simulations based on the change of cold potential well bottom

Abstract. The atomic motion is coupled by the fast and slow components due to the high frequency vibration of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method was presented to determine the atomic slow motion. The first step is based on the change of the location of the cold potential well bottom and the second step is based on the average of the appropriate slow velocities of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were performed with the full molecular dynamics simulations. The conjugate gradient method was employed to determine the corresponding location of cold potential well bottom. Results show that our two-step approximate method is appropriate to determine the atomic slow motion under the low strain rate loading. This splitting method may be helpful to develop more efficient molecular modeling methods and simulations pertinent to realistic loading conditions of materials.

Splitting the Fast and Slow Motions in Molecular Dynamics Simulations Based on the Change of Cold Potential Well Bottom

The atomic motion is coupled by the fast and slow components due to the high frequency vibration of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method was presented to determine the atomic slow motion. The first step is based on the change of the location of the cold potential well bottom and the second step is based on the average of the appropriate slow velocities of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were performed with the full molecular dynamics simulations. The conjugate gradient method was employed to determine the corresponding location of cold potential well bottom. Results show that our two-step approximate method is appropriate to determine the atomic slow motion under the low strain rate loading. This splitting method may be helpful to develop more efficient molecular modeling methods and simulations pertinent to realistic loading conditions of materials.

Dislocation core effect scattering in a quasitriangle potential well

A theory of scattering by charged dislocation lines in a quasitriangle potential well of AlxGa1-xN/GaN heterostructures is developed. The dependence of mobility on carrier sheet density and dislocation density is obtained. The results are compared with those obtained from a perfect two-dimensional electron gas and the reason for discrepancy is given.

DETERMINATION OF THE SUBBAND ENERGY IN THE V-SHAPED POTENTIAL WELL OF DELTA-DOPED GAAS BY DEEP-LEVEL TRANSIENT SPECTROSCOPY

Using deep level transient spectroscopy (DLTS) the conduction-subband energy levels in a V-shaped potential well induced by Si-delta doping in GaAs were determined. Self-consistent calculation gives four subbands in the well below the Fermi level. Experimentally, two DLTS peaks due to electron emission from these subbands were observed. Another two subbands with low electron concentration are believed to be merged into the adjacent DLTS peak. A good agreement between self-consistent calculation and experiment was obtained. (C) 1994 American Institute of Physics.

Controllable negative and positive group delay in transmission through a single quantum well at finite magnetic fields

We investigate the controllable negative and positive group delay in transmission through a single quantum well at the finite longitudinal magnetic fields. It is shown that the magneto-coupling effect between the longitudinal motion component and the transverse Landau orbits plays an important role in the group delay. The group delay depends not only on the width of potential well and the incident energy, but also on the magnetic-field strengthen and the Landau quantum number. The results show that the group delay can be changed from positive to negative by the modulation of the magnetic field. These interesting phenomena may lead to the tunable quantum mechanical delay line. (c) 2007 Elsevier B.V. All rights reserved.

Singlet-triplet transition in quantum dots confined by triangular and bowl-like potentials: the effect of electric fields

We theoretically investigate the energy spectra of two-electron two-dimensional (2e 2D) quantum dots (QDs) confined by triangular potentials and bowl-like potentials in a magnetic field by exact diagonalization in the framework of effective mass theory. An in-plane electric field is,found to contribute to the singlet-triplet transition of the ground state of the 2e 2D QDs confined by triangular or bowl-like potentials in a perpendicular magnetic field. The stronger the in-plane electric field, the smaller the magnetic field for the total spin of the ground states in the dot systems to change from S = 0 to S = 1. However, the influence of an in-plane electric field on the singlet-triplet transition of the ground state of two electrons in a triangular QD modulated by a perpendicular magnetic field is quite small because the triangular potential just deviates from the harmonic potential well slightly. We End that the strength of the perpendicular magnetic field needed for the spin singlet-triplet transition of the ground state of the QD confined by a bowl-like potential is reduced drastically by applying an in-plane electric field.

Nitrogen vacancy scattering in GaN grown by metal-organic vapor phase epitaxy

Electron mobility limited by nitrogen vacancy scattering was taken into account to evaluate the quality of n-type GaN grown by metal-organic vapor phase epitaxy. Two assumptions were made for this potential for the nitrogen vacancy (1) it acts in a short range, and (2) does not diverge at the vacancy core. According to the above assumptions, a general expression to describe the scattering potential U(r) = - U-0 exp[- (r/beta)(n)], (n = 1, 2,...,infinity) was constructed, where beta is the potential well width. The mobilities for n = 1, 2, and infinity were calculated based on this equation, corresponding to the simple exponential, Gaussian and square well scattering potentials, respectively. In the limiting case of kbeta << 1 (where k is the wave vector), all of the mobilities calculated for n = 1, 2, and infinity showed a same result but different prefactor. Such difference was discussed in terms of the potential tail and was found that all of the calculated mobilities have T-1/2 temperature and beta(-6) well width dependences. A mobility taking account of a spatially complicate scattering potential was studied and the same temperature dependence was also found. A best fit between the calculated results and experimental data was obtained by taking account of the nitrogen vacancy scattering. (C) 2002 Elsevier Science Ltd. All rights reserved.

Nitrogen vacancy scattering in n-GaN grown by metal-organic vapor phase epitaxy

Electron mobility limited by nitrogen vacancy scattering was taken into account to evaluate the quality of n-type GaN grown by metal-organic vapor phase epitaxy. The nitrogen vacancy scattering potential used for our mobility calculation has to satisfy two requirements: such potential is (1) spatially short range, and (2) finite and not divergent at the vacancy core. A square-well potential was adopted to calculate the mobility, because it satisfies not only these two requirements, but also simplifies the calculation. As a result, the estimated mobility shows a T-1/2 temperature dependence, and is very sensitive to the potential well width. After introducing the nitrogen vacancy scattering, we obtained the best fitting between the calculated and experimental results for our high quality sample, and it was found that the measured mobility is dominated by ion impurity and dislocation scatterings at the low temperatures, but dominated by optical phonon and nitrogen vacancy scatterings at the high temperatures. (C) 2000 American Institute of Physics. [S0003-6951(00)04112-7].

instability of standing wave, global existence and blowup for the klein-gordon-zakharov system with different-degree nonlinearities

This paper discusses the Klein–Gordon–Zakharov system with different-degree nonlinearities in two and three space dimensions. Firstly, we prove the existence of standing wave with ground state by applying an intricate variational argument. Next, by introducing an auxiliary functional and an equivalent minimization problem, we obtain two invariant manifolds under the solution flow generated by the Cauchy problem to the aforementioned Klein–Gordon–Zakharov system. Furthermore, by constructing a type of constrained variational problem, utilizing the above two invariant manifolds as well as applying potential well argument and concavity method, we derive a sharp threshold for global existence and blowup. Then, combining the above results, we obtain two conclusions of how small the initial data are for the solution to exist globally by using dilation transformation. Finally, we prove a modified instability of standing wave to the system under study.

EFFECT OF IMAGE FORCES ON ELECTRONS CONFINED IN LOW-DIMENSIONAL STRUCTURES UNDER A MAGNETIC-FIELD

We consider the effect of image forces, arising due to a difference in dielectric permeabilities of the well layer and barrier layers, on the energy spectrum of an electron confined in a rectangular potential well under a magnetic field. Depending on the value and the sign of the dielectric mismatch, image forces can localize electrons near the interfaces of the well or in well centre and change the direct intersubband gaps into indirect ones. These effects can be controlled by variation of the magnetic field, offering possibilities for exact tuning of electronic devices.

SIMULATION OF LATERAL CONFINEMENT IN VERY NARROW CHANNELS

A theoretical study is presented of the lateral confinement potential (CP) in the very narrow mesa channels fabricated in the conventional two-dimensional (2D) electron gas in GaAs-AlxGa1-xAs heterostructures. The ID electronic structures are calculated in the framework of the confinement potential: V(x) = m* omega0(2)x2/2 for Absolute value of x potential well, are the effective width and the characteristic frequency, respectively. Calculations suggest that, for wires having structural widths W(str) = 1500, 550, and 500 nm, the CP models consisting of flat bottoms and soft walls are more realistic than this complex potential. The experimental result for a wire of W(str) = 250 nm cannot be explained within the composite-well model including these two cases. Thus how to explain the experiment for this wire remains an open question.

The design of a controllable imaging device with the cold atomic medium

Under the circumstance of a Gaussian control field, the cold atomic medium with electromagnetically induced transparency (EIT) turns out to be the special medium with the quadratic index distribution which is controllable online. In our study, the optical system occupies a portion of the EIT medium which acts as an imaging device. With the help of the Collins formula, the analytic expression for the spatial distribution of the probe field in the cold atomic medium is obtained as well as the location of the imaging. The methods for improving the visibility of the imaging are proposed in this paper. Moreover, we also show that the shapes of the images on the output are strongly influenced by the intensity of the control field, which provides a potential optical processing method.

Binding Energy and Spin-Orbit Splitting of a Hydrogenic Donor Impurity in AlGaN/GaN Triangle-Shaped Potential Quantum Well

In the framework of effective-mass envelope function theory, including the effect of Rashba spin-orbit coupling, the binding energy E-b and spin-orbit split energy Gamma of the ground state of a hydrogenic donor impurity in AlGaN/GaN triangle-shaped potential heterointerface are calculated. We find that with the electric field of the heterojunction increasing, (1) the effective width of quantum well (W) over bar decreases and (2) the binding energy increases monotonously, and in the mean time, (3) the spin-orbit split energy Gamma decreases drastically. (4) The maximum of Gamma is 1.22 meV when the electric field of heterointerface is 1 MV/cm.