Application of plane wave method to the calculation of electronic states of nano-structures

The electronic states of nano-structures are studied in the framework of effective-mass envelope-function theory using the plane wave basis. The barrier width and the number of plane waves are proposed to be 2.5 times the effective Bohr radius and 15(n), respectively, for n-dimensional nano-structures (n = 1,2,3). Our proposals can be widely applied in the design of various nano-structure devices.

Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations

On the basis of the pseudopotential plane-wave method and the local-density-functional theory, this paper studies energetics, stress-strain relation, stability, and ideal strength of beta-SiC under various loading modes, where uniform uniaxial extension and tension and biaxial proportional extension are considered along directions [001] and [111]. The lattice constant, elastic constants, and moduli of equilibrium state are calculated and the results agree well with the experimental data. As the four SI-C bonds along directions [111], [(1) over bar 11], [11(1) over bar] and [111] are not the same under the loading along [111], internal relaxation and the corresponding internal displacements must be considered. We find that, at the beginning of loading, the effect of internal displacement through the shuffle and glide plane diminishes the difference among the four Si-C bonds lengths, but will increase the difference at the subsequent loading, which will result in a crack nucleated on the {111} shuffle plane and a subsequently cleavage fracture. Thus the corresponding theoretical strength is 50.8 GPa, which agrees well with the recent experiment value, 53.4 GPa. However, with the loading along [001], internal relaxation is not important for tetragonal symmetry. Elastic constants during the uniaxial tension along [001] are calculated. Based on the stability analysis with stiffness coefficients, we find that the spinodal and Born instabilities are triggered almost at the same strain, which agrees with the previous molecular-dynamics simulation. During biaxial proportional extension, stress and strength vary proportionally with the biaxial loading ratio at the same longitudinal strain.

Calculation of Valence Subband Structures for Strained Quantum-Wells by Plane Wave Expansion Method Within 6 * 6 Luttinger-Kohn Model

The valence subband energies and wave functions of a tensile strained quantum well are calculated by the plane wave expansion method within the 6 * 6 Luttinger-Kohn model. The effect of the number and period of plane-waves used for expansion on the stability of energy eigenvalues is examined. For practical calculation, it should choose the period large sufficiently to ensure the envelope functions vanish at the boundary and the number of plane waves large enough to ensure the energy eigenvalues keep unchanged within a prescribed range.

The scattering of general SH plane wave by interface crack between two dissimilar viscoelastic bodies

The scattering of general SH plane wave by an interface crack between two dissimilar viscoelastic bodies is studied and the dynamic stress,intensity factor at the crack-tip is computed. The scattering problem can be decomposed into two problems: one is the reflection and refraction problem of general SH plane waves at perfect interface (with no crack); another is the scattering problem due to the existence of crack. For the first problem, the viscoelastic wave equation, displacement and stress continuity conditions across the interface are used to obtain the shear stress distribution at the interface. For the second problem, the integral transformation method is used to reduce the scattering problem into dual integral equations. Then, the dual integral equations are transformed into the Cauchy singular integral equation of first kind by introduction of the crack dislocation density function. Finally, the singular integral equation is solved by Kurtz's piecewise continuous function method. As a consequence, the crack opening displacement and dynamic stress intensity factor are obtained. At the end of the paper, a numerical example is given. The effects of incident angle, incident frequency and viscoelastic material parameters are analyzed. It is found that there is a frequency region for viscoelastic material within which the viscoelastic effects cannot be ignored.

Modulation instability of quasi-plane-wave optical beams in biased photorefractive-photovoltaic crystals

We investigate the modulation instability of quasi-plane-wave optical beams in biased photorefractive-photovoltaic crystals by globally treating the space-charge field. The modulation instability growth rate is obtained, which depends on the external bias field, on the bulk photovoltaic effect, and on the ratio of the optical beam's intensity to that of the dark irradiance. Our analysis indicates that this modulation instability growth rate is identical to the modulation instability growth rate studied previously in biased photorefractive-nonphotovoltaic crystals when the bulk photovoltaic effect is negligible for shorted circuits, and predicts the modulation instability growth rate in open- and closed-circuit photorefractive-photovoltaic crystals when the external bias field is absent.

Theoretical investigation of epitaxial deformation and the hcp-bcc transition of alkali metals

The deformation of alkali metals K, Rb, and Cs under epitaxial deformation is studied via the ab initio pseudopotential plane wave method using the local-density approximation. Under loading from the stable fee phase, metastable stares along directions [001], [111], and [201] are identified. One metastable state, presented at direction [201], has a very low symmetry in contrast to the planes [001] and [201]. Our results show that the softening direction and sequences of growth is significantly affected by the existence of the metastable states and magnitude of the energy barrier. The resulting softening sequences from soft to hard are [201], [110], [001], and [111] under biaxial compression and [001], [111], [201], and [110] under biaxial tension. An orthorhombic deformation path is used to investigate the fact, that the structure of the alkali films K and Cs evolve from the quasihexagonal structure into the (110)-oriented bcc structure, observed by experiments.

Band structure of photonic crystal fibers with silica rings in triangular lattice

The characteristics of the cladding band structure of air-core photonic crystal fibers with silica rings in triangular lattice are investigated by using a standard plane wave method. The numerical results show that light can be localized in the air core by the photonic band gaps of the fiber. By increasing the air-filling fraction, the band gap edges of the low frequency photonic band gaps shift to shorter wavelength.. whereas the band gap width decreases linearly. In order to make a specified light fall in the low frequency band gaps of the fiber, the interplay of the silica ring spacing and the air-filling fraction is also analyzed. It shows that the silica ring spacing increases monotonously when the air-filling fraction is increased, and the spacing range increases exponentially. This type fiber might have potential in infrared light transmission. (c) 2006 Elsevier B.V. All rights reserved.

Electronic structure in GaAs/AlxGa1-xAs spherical quantum dots

In this paper, how the dots' radius, At concentration and external electric field affect the single electron energy states in GaAs/AlxGa1-xAs spherical quantum dots are discussed in detail. Furthermore, the modification of the energy states is calculated when the difference in effective electron mass in GaAs and AlxGa1-xAs are considered. In addition, both the analytical method and the plane wave method are used in calculation and the results are compared, showing that they are in good agreement with each other. The results and methods can provide useful information for the future research and potential applications of quantum dots.

Polarization properties of elliptical core non-hexagonal symmetry polymer photonic crystal fibre

In this paper, polarization properties and propagation characteristics of polymer photonic crystal fibres with elliptical core and non-hexagonal symmetry structure are investigated by using the full vectorial plane wave method. The results how that the birefringence of the fibreis induced by asymmetries of both the cladding and the core. Moreover, by adjusting the non-symmetrical ratio factor of cladding eta from 0.4 to 1 in step 0.1, we find the optimized design parameters f the fibre with high birefringence and limited polarization mode dispersion, operating in a single mode regime at an appropriate wavelength range. The range of wavelength approaches the visible and near-infrared which is consistent with the communication windows of polymer optical fibres.

Guiding mode in elliptical core microstructured polymer optical fiber

A kind of microstructured polymer optical fiber with elliptical core has been fabricated by adopting in-situ chemical polymerization technology and the secondary sleeving draw-stretching technique. Microscope photography demonstrates the clear hole-structure retained in the fiber. Though the holes distortion is visible, initial laser experiment indicates that light can be strongly confined in the elliptical core region, and the mode field is split obviously and presents the multi-mode characteristic. Numerical modeling is carried out for the real fiber with the measured parameters, including the external diameter of 150 pin, the average holes diameter of 3.3 mu m, and the average hole spacing of 6.3 mu m. by using full-vector plane wave method. The guided mode fields of the numerical simulation are consistent with the experiment result. This fiber shows the strong multi-mode and weak birefringence in the visible and near-infrared band, and has possibility for achieving the fiber mode convertors, mode selective couplers and so on.

Fast monostatic GPR modeling

We propose the exploding-reflector method to simulate a monostatic survey with a single simulation. The exploding reflector, used in seismic modeling, is adapted for ground-penetrating radar (GPR) modeling by using the analogy between acoustic and electromagnetic waves. The method can be used with ray tracing to obtain the location of the interfaces and estimate the properties of the medium on the basis of the traveltimes and reflection amplitudes. In particular, these can provide a better estimation of the conductivity and geometrical details. The modeling methodology is complemented with the use of the plane-wave method. The technique is illustrated with GPR data from an excavated tomb of the nineteenth century.

Structural stability and magnetic coupling in CaCu3Co4O12 from first principles

The structural, electronic and magnetic properties of CaCu3Co4O12 were studied by use of the full-potential linearized augmented plane wave method. The calculated results indicate that CaCu3Co4O12 is stable both thermodynamically and mechanically. Both GGA (generalized gradient approximation) and GGA + U methods predict that CaCu3Co4O12 is metallic. The ferromagnetic configuration is only slightly more stable in energy compared with the non-magnetic configuration (3.7 meV), suggesting that they are competitive for being the ground state. Co is in the low spin state (S = 1/2).

First-principles study on the conducting mechanism of the heavy-fermion system CaCu3Ru4O12

We investigated the electronic structure of the d-electron heavy-fermion system CaCu3Ru4O12 by use of the full-potential linearized augmented plane wave method. Our results indicate that the compound is a paramagnetic metal, in agreement with the experimental observation. The conductivity of the compound is governed by two main factors. One is the Ru-O dp pi coupling around the Fermi energy level, which makes Ru-O-Ru networks conductive. The other is the hybridization between the itinerant Ru 4d electrons and the localized Cu 3d (dz(2) and part of dx(2)-y(2) and dxy) electrons through O 2p orbitals in the energy region from -2.0 to -1.0 eV. The Ru-O-Cu interaction makes the localized Cu electrons start to be itinerant through the coupling with Ru 4d electrons. This results in Ru-O-Cu networks being conductive. Therefore, in the title compound, both Ru-O-Ru and Ru-O-Cu networks contribute to the conducting behavior.

Ferrimagnetic and half-metallic CaCu3Fe4O12: Prediction from first principles investigation

The structural stability and physical properties of CaCu3Fe4O12 were studied by the use of the full-potential linearized augmented plane wave method. The authors' calculated result indicates that the title compound is stable both thermodynamically and mechanically. It is ferrimagnetic and half-metallic. The calculated magnetic structure reveals that the coupling of Cu-Fe is antiferromagnetic, while those of Cu-Cu and Fe-Fe are ferromagnetic.

Combustion. synthesis and luminescence properties of nanocrystalline monoclinic SrAl2O4 : Eu2+

Nanocrystals of SrAl2O4:Eu2+ have been prepared by combustion synthesis. The results of XRD indicated that the resulting SrAl2O4:Eu2+ nanocrystals have a reduced and distorted monoclinic lattice compared with bulk materials. Both the excitation and emission spectra of SrAl2O4:Eu2+ nanocrystals shifts to higher energies in contrast to the bulk materials. The band structure calculation is performed using first-principles full potential-linearized augmented plane wave method within density functional theory. The calculated results are in reasonable agreement with our experimental results.