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.

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.

Theoretical Study on Inner Shell Electron Impact Excitation of Lithium

Cross sections for electron impact excitation of lithium from the ground state 1s(2)2s to the excited states 1s2s(2), 1s2p(2), 1s2snp (n = 2-5), 1s2sns (n = 3-5), 1s2pns (n = 3-5), and 1s2pnp (n = 3-5) are calculated by using a full relativistic distorted wave method. The latest experimental electron energy loss spectra for inner-shell electron excitations of lithium at a given incident electron energy of 2500 eV [Chin. Phys. Lett. 25 (2008) 3649] have been reproduced by the present theoretical investigation excellently. At the same time, the structures of electron energy loss spectra of lithium at low incident electron energy are also predicted theoretically, it is found that the electron energy loss spectra in the energy region of 55-57 eV show two-peak structures.

Electron impact excitation of xenon from the metastable state to the excited states

The electron impact excitation cross sections from the lowest metastable state 5p(5)6sJ = 2 to the six lowest excited states of the 5p(5)6p configuration of xenon are calculated systematically by using the fully relativistic distorted wave method. In order to discuss the effects of target state descriptions on the electron impact excitation cross sections, two correlation models are used to describe the target states based on the multiconfiguration Dirac-Fock (MCDF) method. It is found that the correlation effects play a very important role in low energy impact. For high energy impact, however, the cross sections are not sensitive to the description of the target states, but many more partial waves must be included.

Differential and Integral Cross Sections for Electron Impact Excitation of Lithium

The differential and integral cross sections for electron impact excitation of lithium from the ground state 1s(2)2s to excited states 1s(2)2p, 1s(2)3l (l = s,p,d) and 1s(2)4l (l = s,p,d,f) at incident energies ranging from 5 eV to 25 eV are calculated by using a full relativistic distorted wave method. The target state wavefunctions are calculated by using the Grasp92 code. The continuum orbitals are computed in the distorted-wave approximation, in which the direct and exchange potentials among all the electrons are included. A part of the cross sections are compared with the available experimental data and with the previous theoretical values. It is found that, for the integral cross sections, the present calculations are in good agreement with the time-independent distorted wave method calculation, for differential cross sections, our results agree with the experimental data very well.

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.

Charge, orbital, and magnetic ordering in YBaFe2O5 from first-principles calculations

First principles calculations using the augmented plane wave plus local orbitals method, as implemented in the WIEN2k code, have been used to investigate the electronic and magnetic properties of YBaFe2O5, especially as regards the charge-orbital ordering. Although the total 3d charge disproportion is rather small, an orbital order parameter defined as the difference between t(2g) orbital occupations of Fe2+ and Fe3+ cations is large (0,73) and gives unambiguous evidence for charge and orbital ordering: Strong hybridization between O 2p and Fe e(g) states results in the nearly complete loss of the separation between the total charges at the Fe2+ and Fe3+ atoms.

First Principles Investigation on the Ultra-Incompressible and Hard TaN

The structural, electronic, and mechanical properties of TaN were investigated by use of the density functional theory (DFT). Eight structures were considered, i.e.. hexagonal WC TaN, NiAs, wurtzite, and CoSn structures. cubic NaCl. zinc-blende and CsCl structures. The results indicate that TaN in TaN-type structure is the most stable at ambient conditions among the considered structures. Above 5 GPa, TaN in WC-type structure becomes energetically the most stable phase. They are also stable both thermodynamically and mechanically. TaN in WC-type has the largest shear Modulus 243 GPa and large bulk modulus 337 GPa among the considered structures. The Volume compressibility is slightly larger than diamond, but smaller than c-BN at pressures from 0 to 100 GPa. The compressibility along the c axis is smaller than the linear compressibility of both diamond and c-BN.

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).

Charge disproportionation in CaCu3Fe4O12

First-principles calculations using the APW+lo method, as implemented in the WIEN2K code, have been used to investigate the structural, electronic, and magnetic properties of the perovskite CaCu3Fe4O12, including the high-temperature Im-3 and low-temperature Pn-3 phase. The high-temperature phase presents a homogeneous valence and an orbital degenerate half-metallic behavior, which is consistent with the previous theoretical result. Instead orbital ordering, charge ordering, or disproportionation on Fe sites occur in the low-temperature phase, leading to the insulating character. More importantly, the charge disproportionation is of 2d(5)L -> d(5)L(2) + d(5) type (where L denotes an oxygen hole or a ligand hole), and the origin for the phenomenon is discussed in detail.

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.

A first-principles study of the different magnetoresistance mechanisms in CaCu3Mn4O12 and LaCu3Mn4O12

The electronic structure of CaCu3Mn4O12 and LaCu3Mn4O12 was investigated using a full-potential linearized augmented plane wave method within the Generalized Gradient Approximation (GGA). The ferrimagnetic and ferromagnetic states in these two compounds were investigated and the calculated spin magnetic moments were found to be close to the available experimental values. Calculations of spin polarization for these two oxides show that the ferrimagnetic configurations are the energetically favored ground state, which is consistent with experimental observation. The calculations predict that CaCu3Mn4O12 is a semiconductor and that LaCu3Mn4O12 is a half-metallic material. Furthermore, the relevance of these different electronic structures to the magnetoresistance is discussed.