Quantum-confined Stark effects of exciton states in V-shaped GaAs/AlxGa1-xAs quantum wires

Quantum-confined Stark effects are investigated theoretically in GaAs/AlxGa1-xAs quantum wires formed in V-grooved structures. The electronic structures of the V-shaped quantum wires are calculated within the effective mass envelope function theory in the presence of electric field. The binding energies of excitons are also studied by two-dimensional Fourier transformation and variational method. The blue Stark shifts are found when the electric field is applied in the growth direction. A possible mechanism in which the blueshifts of photoluminescence peaks are attributed to two factors, one factor comes from the asymmetric structure of quantum wire along the electric field and another factor arises from the electric-field-induced change of the Coulomb interaction. The numerical results are compared with the recent experiment measurement.

Spatially separated excitons in quantum-dot quantum well structures

In the framework of the effective-mass envelope-function theory, the electronic and optical properties of a spherical core-shell quantum-dot quantum well (QDQW) structure with one and two wells have been investigated. The results show that the energies of electron and hole states depend sensitively on the well thickness and core radius of quantum-dot quantum well structure. An interesting spatially separated characteristic of electron and hole in QDQW is found and enhanced significantly in the two-wells case. The normalized oscillator strength for the optical transition between the electron and hole states in QDQW exhibits a deep valley at some special well thickness. The Coulomb interaction between the electron and hole is also taken into account. [S0163-1829(98)02412-6].

Phase equilibria and plate-fluid interfacial tensions for associating hard sphere fluids confined in slit pores

The excess Helmholtz free energy functional for associating hard sphere fluid is formulated by using a modified fundamental measure theory [Y. X. Yu and J. Z. Wu, J. Chem. Phys. 117, 10156 (2002)]. Within the framework of density functional theory, the thermodynamic properties including phase equilibria for both molecules and monomers, equilibrium plate-fluid interfacial tensions and isotherms of excess adsorption, average molecule density, average monomer density, and plate-fluid interfacial tension for four-site associating hard sphere fluids confined in slit pores are investigated. The phase equilibria inside the hard slit pores and attractive slit pores are determined according to the requirement that temperature, chemical potential, and grand potential in coexistence phases should be equal and the plate-fluid interfacial tensions at equilibrium states are predicted consequently. The influences of association energy, fluid-solid interaction, and pore width on phase equilibria and equilibrium plate-fluid interfacial tensions are discussed.

Room-Temperature Ferromagnetism in Co-Doped In2O3 Nanocrystals

Co-doped In2O3 nanocrystals showing room-temperature ferromagnetism have been successfully prepared by a simple sol-gel synthesis route. The sample displays it clear ferromagnetism behavior above 300 K. Phase and structure analyses reveal that the nanocrystals are crystallized with Co ions substituted for In ions in the In2O3 matrix, and no trace of secondary phases or clusters is detected. The experimental results are explained theoretically by first-principles calculations based on density functional theory, which indicate that the native ferromagnetic behavior of Co-doped In2O3 could be mainly ascribed to the strong d-d coupling of the magnetic ions.

Anomalous optical and electronic properties of dense sodium

Based on the density functional theory, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently (Ma et al., 2009). The structure is found optically anisotropic. Through Bader analysis, we conclude that ionicity exists in the structure and becomes stronger with increasing pressure.

1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SI AND GAAS

We have applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Good agreements of the calculated excitation energies and fundamental energy gaps with the experimental band structures were achieved. We obtained the calculated fundamental gaps of Si and GaAs to be 1.22 and 1.42 eV in comparison to the experimental values of 1.17 and 1.52 eV, respectively. Ab initio pseudopotential method has been used to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies.

Asymmetric stark shifts of exciton in InAs/GaAs pyramidal quantum dots

Within the framework of the single-band effective-mass envelope-function theory, the effect of electric field on the electronic structures of pyramidal quantum dot is investigated. Taking the Coulomb interaction between the heavy holes and electron into account, the quantum confined Stark shift of the exciton as functions of the strength and direction of applied electric field and the size of the quantum dot are obtained. An interesting asymmetry of Stark shifts around the zero field is found. (C) 1997 Elsevier Science Ltd.

Ab initio calculations for the neutral and charged O vacancy in sapphire

The energetics, lattice relaxation, and the defect-induced states of st single O vacancy in alpha-Al2O3 are studied by means of supercell total-energy calculations using a first-principles method based on density-functional theory. The supercell model with 120 atoms in a hexagonal lattice is sufficiently large to give realistic results for an isolated single vacancy (square). Self-consistent calculations are performed for each assumed configuration of lattice relaxation involving the nearest-neighbor Al atoms and the next-nearest-neighbor O atoms of the vacancy site. Total-energy data thus accumulated are used to construct an energy hypersurface. A theoretical zero-temperature vacancy formation energy of 5.83 eV is obtained. Our results show a large relaxation of Al (O) atoms away from the vacancy site by about 16% (8%) of the original Al-square (O-square) distances. The relaxation of the neighboring Al atoms has a much weaker energy dependence than the O atoms. The O vacancy introduces a deep and doubly occupied defect level, or an F center in the gap, and three unoccupied defect levels near the conduction band edge, the positions of the latter are sensitive to the degree of relaxation. The defect state wave functions are found to be not so localized, but extend up to the boundary of the supercell. Defect-induced levels are also found in the valence-band region below the O 2s and the O 2p bands. Also investigated is the case of a singly occupied defect level (an F+ center). This is done by reducing both the total number of electrons in the supercell and the background positive charge by one electron in the self-consistent electronic structure calculations. The optical transitions between the occupied and excited states of the: F and F+ centers are also investigated and found to be anisotropic in agreement with optical data.

Intraband optical absorption in semiconductor coupled quantum dots

In the framework of effective mass envelope function theory, absorption coefficients are calculated for intraband (intersubband in the conduction band) optical transition in InAs/GaAs coupled quantum dots. In our calculation the microscpic distributon of the strain is taken into account. The absorption in coupled quantum dots is quite different from that of superlattices. In superlattices, the absorption does not exist when the electric vector of light is parallel to the superlattice plane (perpendicular incident). This introduces somewhat of a difficulty in fabricating the infrared detector. In quantum dots, the absorption exists when light incident along any direction, which may be good for fabricating infrared detectors.

Linear-Polarization Optical Property of CdSe Quantum Rods

The linear-polarization optical property of CdSe quantum rods is studied in the framework of effective-mass envelope function theory.The effects of shape and magnetic field on the linear polarization factors are investigated.It is found that CdSe quantum spheres have negative polarization factors (xy-polarized emission)and quantum long rods with small radius have positive linear polarization factors (z-polarized emission).The z-direction is the direction of the c axis.Quantum long rods with large radius have negative linear polarization factors,due to the hexagonal crystal symmetry and the crystal field splitting energy.The linear polarization factors decrease and may change from a positive value to a negative value;i.e.,the z-polarized emissions decrease relative to xy-polarized emissions as the magnetic field applied along the z direction increases.

Comparison of aggregation behaviors between branched and linear block polyethers: MesoDyn simulation study

The comparison of aggregation behaviors between the branched block polyether T1107 (polyether A) and linear polyether (EO)(60)(PO)(40)(EO)(60) (polyether B) in aqueous solution are investigated by the MesoDyn simulation. Polyether A forms micelles at lower concentration and has a smaller aggregation number than B. Both the polyethers show the time-dependent micellar growth behaviors. The spherical micelles appear and then change to rod-like micelles with time evolution in the 10 vol% solution of polyether A. The micellar cluster appears and changes to pseudo-spherical micelles with time evolution in the 20 vol% solution of polyether A. However, the spherical micelles appear and change to micellar cluster with time evolution in the 20 vol% polyether B solution. The shear can induce the micellar transition of both block polyethers. When the shear rate is 1x10(5) s(-1), the shear can induce the sphere-to-rod transition of both polyethers at the concentration of 10 and 20 vol%. When the shear rate is lower than 1x10(5) s(-1), the huge micelles and micellar clusters can be formed in the 10 and 20 vol% polyether A systems under the shear, while the huge micelles are formed and then disaggregated with the time evolution in the 20 vol% polyether B system.

Numerical investigation of particle velocity distributions in aeolian sand transport

Particle velocity distribution in a blowing sand cloud is a reflection of saltation movement of many particles. Numerical analysis is performed for particle velocity distribution with a discrete particle model. The probability distributions of resultant particle velocity in the impact-entrainment process, particle horizontal and vertical velocities at different heights and the vertical velocity of ascending particles are analyzed. The probability distributions of resultant impact and lift-off velocities of saltating particles can be expressed by a log-normal function, and that of impact angle comply with an exponential function. The probability distribution of particle horizontal and vertical velocities at different heights shows a typical single-peak pattern. In the lower part of saltation layer, the particle horizontal velocity distribution is positively skewed. Further analysis shows that the probability density function of the vertical velocity of ascending particles is similar to the right-hand part of a normal distribution function, and a general equation is acquired for the probability density function of non-dimensional vertical velocity of ascending particles which is independent of diameter of saltating particles, wind strength and height. These distributions in the present numerical analysis are consistent with reported experimental results. The present investigation is important for understanding the saltation state in wind-blown sand movement. (C) 2009 Elsevier B.V. All rights reserved.

Range-based attacks on links in random scale-free networks

Range and load play key roles in the problem of attacks on links in random scale-free (RSF) networks. In this paper we obtain the approximate relation between range and load in RSF networks by the generating function theory, and then give an estimation about the impact of attacks on the efficiency of the network. The results show that short-range attacks are more destructive for RSF networks, and are confirmed numerically.