Giant Zeeman splitting in manganese-doped ZnSe quantum spheres: Eight-band effective-mass calculations

We deduce the eight-band effective-mass Hamiltonian model for a manganese-doped ZnSe quantum sphere in the presence of the magnetic field, including the interaction between the conduction and valence bands, the spin-orbit coupling within the valence bands, the intrinsic spin Zeeman splitting, and the sp-d exchange interaction between the carriers and magnetic ion in the mean-field approximation. The size dependence of the electron and hole energy levels as well as the giant Zeeman splitting energies are studied theoretically. We find that the hole giant Zeeman splitting energies decrease with the increasing radius, smaller than that in the bulk material, and are different for different J(z) states, which are caused by the quantum confinement effect. Because the quantum sphere restrains the excited Landau states and exciton states, in the experiments we can observe directly the Zeeman splitting of basic states. At low magnetic field, the total Zeeman splitting energy increases linearly with the increasing magnetic field and saturates at modest field which is in agreement with recent experimental results. Comparing to the undoped case, the Zeeman splitting energy is 445 times larger which provides us with wide freedom to tailor the electronic structure of DMS nanocrystals for technological applications.

Electronic states in InAs quantum spheres and ellipsoids

The eight-band effective-mass Hamiltonian of the free-standing narrow-gap InAs quantum ellipsoids is developed, and the electron and hole electronic structures as well as optical properties are calculated by using the model. The energies, wave functions and transition probabilities of quantum spheres as functions of the radius of quantum sphere R is presented. It is found that the energy levels do not vary as 1/R-2, which is caused by the coupling between the conduction and valence bands, and by the constant terms correspond to the spin-orbit splitting energy. The blueshifts of hole states depend strongly on the coupling from electron states, so that the order of hole states changes as has been predicted in experiment. The exciton binding energies are calculated, the calculated excitonic gaps as functions of the ground exciton transition energy are in good agreement with the photoluminescence measured spectra in details. Finally, the hole energy levels and the linear polarization factors in InAs quantum ellipsoids as functions of the aspect ratio are presented. The state 1S(Z up arrow)((1/2)) becomes the hole ground state when e is larger than 2.4. The saturation value of the linear polarization factors of the InAs long ellipsoids of diameter 2.0 nm is 0.86, in agreement with the experimental results.

Electronic structure of quantum spheres and quantum wires

The electronic structures of quantum spheres and quantum wires are studied in the framework of the effective-mass theory. The spin-orbital coupling (SOC) effect is taken into account. On the basis of the zero SOC limit and strong SOC limit the hole quantum energy levels as functions of SOC parameter lambda are obtained. There is a fan region in which the ground and low-lying excited states approach those in the strong SOC limit as lambda increases. Besides, some theoretical results on the corrugated superlattices (CSL) are given.

OBSERVATION OF CAVITY QUANTUM-ELECTRODYNAMIC EFFECTS IN A ND-GLASS MICROSPHERE

In a Nd:glass microspherical cavity the enhancement and inhibition of spontaneous-emission processes that are due to cavity QED effects have been observed. The rates of the enhanced spontaneous emission are location dependent and reach a maximum value of more than 10(3) times the free-space value. The large enhancement strongly modifies the decay processes of Nd ions in glass, and the radiative properties of Nd:glass have been changed. As a result a new spectrum including new lasing wavelengths in the Nd:glass sphere has been observed.

Quantum coherence control of solid-state charge qubit by means of a suboptimal feedback algorithm

The quantum coherence control of a solid-state charge qubit is studied by using a suboptimal continuous feedback algorithm within the Bayesian feedback scheme. For the coherent Rabi oscillation, the present algorithm suggests a simple bang-bang control protocol, in which the control parameter is modulated between two values. For the coherence protection of the idle state, the present approach is applicable to arbitrary states, including those lying on the equator of the Bloch sphere which are out of control in the previous Markovian feedback scheme.

Electronic structure of quantum spheres with wurtzite structure

The hole effective-mass Hamiltonian for the semiconductors with wurtzite structure is given. The effective-mass parameters are determined by fitting the valence-band structure near the top with that calculated by the empirical pseudopotential method: The energies and corresponding wave functions are calculated with the obtained effective-mass Hamiltonian for the CdSe quantum spheres, and the energies as functions of sphere radius R are given for the zero spin-orbital coupling (SOC) and finite SOC cases. The energies do not vary as 1/R-2 as the general cases, which is caused by the crystal-field splitting energy and the linear terms in the Hamiltonian. It is found that the ground state is not the optically active S state for the R smaller than 30 Angstrom, in agreement with the experimental results and the "dark exciton'' theory. [S0163-1829(99)01040-1].

A Generalized Soft-Sphere for Monte Carlo Simulation

A new collision model, called the generalized soft-sphere (GSS) model, is introduced. It has the same total cross section as the generalized hard-sphere model [Phys. Fluids A 5, 738 (1993)], whereas the deflection angle is calculated by the soft-sphere scattering model [Phys. Fluids A 3, 2459 (1991)]. In virtue of a two-term formula given to fit the numerical solutions of the collision integrals for the Lennard-Jones (6-12) potential and for the Stockmayer potential, the parameters involved in the GSS model are determined explicitly that may fully reproduce the transport coefficients under these potentials. Coefficients of viscosity, self-diffusion and diffusion for both polar and nonpolar molecules given by the GSS model and experiment are in excellent agreement over a wide range of temperature from low to high.

Dependence of collision frequency on distance between two hard-sphere particles estimated by computer simulation

A Monte Carlo simulation is performed to study the dependence of collision frequency on interparticle distance for a system composed of two hard-sphere particles. The simulation quantitatively shows that the collision frequency drops down sharply as the distance between two particles increases. This characteristic provides a useful evidence for the collision-reaction dynamics of aggregation process for the two-particle system described in the other reference.

Computer Simulation Of Random Sphere Packing In An Arbitrarily Shaped Container

Most simulations of random sphere packing concern a cubic or cylindric container with periodic boundary, containers of other shapes are rarely studied. In this paper, a new relaxation algorithm with pre-expanding procedure for random sphere packing in an arbitrarily shaped container is presented. Boundaries of the container are simulated by overlapping spheres which covers the boundary surface of the container. We find 0.4 similar to 0.6 of the overlap rate is a proper value for boundary spheres. The algorithm begins with a random distribution of small internal spheres. Then the expansion and relaxation procedures are performed alternately to increase the packing density. The pre-expanding procedure stops when the packing density of internal spheres reaches a preset value. Following the pre-expanding procedure, the relaxation and shrinking iterations are carried out alternately to reduce the overlaps of internal spheres. The pre-expanding procedure avoids the overflow problem and gives a uniform distribution of initial spheres. Efficiency of the algorithm is increased with the cubic cell background system and double link data structure. Examples show the packing results agree well with both computational and experimental results. Packing density about 0.63 is obtained by the algorithm for random sphere packing in containers of various shapes.

Shallow Water Model On Cubed-Sphere By Multi-Moment Finite Volume Method

A global numerical model for shallow water flows on the cubed-sphere grid is proposed in this paper. The model is constructed by using the constrained interpolation profile/multi-moment finite volume method (CIP/MM FVM). Two kinds of moments, i.e. the point value (PV) and the volume-integrated average (VIA) are defined and independently updated in the present model by different numerical formulations. The Lax-Friedrichs upwind splitting is used to update the PV moment in terms of a derivative Riemann problem, and a finite volume formulation derived by integrating the governing equations over each mesh element is used to predict the VIA moment. The cubed-sphere grid is applied to get around the polar singularity and to obtain uniform grid spacing for a spherical geometry. Highly localized reconstruction in CIP/MM FVM is well suited for the cubed-sphere grid, especially in dealing with the discontinuity in the coordinates between different patches. The mass conservation is completely achieved over the whole globe. The numerical model has been verified by Williamson's standard test set for shallow water equation model on sphere. The results reveal that the present model is competitive to most existing ones. (C) 2008 Elsevier Inc. All rights reserved.

Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)

The chemisorption of CO on a Cr( 110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/ near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface.

Numerical-simulation of low supersonic-flow around a sphere

The controlled equations defined in a physical plane are changed into those in a computational plane with coordinate transformations suitable for different Mach number M(infinity). The computational area is limited in the body surface and in the vicinities of detached shock wave and sonic line. Thus the area can be greatly cut down when the shock wave moves away from the body surface as M(infinity) --> 1. Highly accurate, total variation diminishing (TVD) finite-difference schemes are used to calculate the low supersonic flowfield around a sphere. The stand-off distance, location of sonic line, etc. are well comparable with experimental data. The long pending problem concerning a flow passing a sphere at 1.3 greater-than-or-equal-to M(infinity) > 1 has been settled, and some new results on M(infinity) = 1.05 have been presented.

Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)

Optimized trial functions are used in quantum Monte Carlo and variational Monte Carlo calculations of the Li₂(X ¹Σ⁺_g) potential curve. The trial functions used are a product of a Slater determinant of molecular orbitals multiplied by correlation functions of electron—nuclear and electron—electron separation. The parameters of the determinant and correlation functions are optimized simultaneously by reducing the deviations of the local energy E_L (E_L  Ψ⁻¹_THΨ_T, where Ψ_T denotes a trial function) over a fixed sample. At the equilibrium separation, the variational Monte Carlo and quantum Monte Carlo methods recover 68% and 98% of the correlation energy, respectively. At other points on the curves, these methods yield similar accuracies.

Optimization of tried wave-function in quantum monte-carlo method

A method for optimizing tried wave functions in quantum Monte Carlo method has been found and used to calculate the energies of molecules, such as H-2, Li-2, H-3+, H-3 and H-4. Good results were obtained.