Resonant two-photon cross-section calculations for transitions to 4f5d state in Pr3+: YAG using density matrix theory

The density matrix resonant two-photon absorption (TPA) theory is applied to a rare-earth ion-doped laser crystal. TPA cross sections for transitions from the ground state to the first 4f5d state in Pr3+:YAG are calculated. The results indicate the density matrix TPA theory is attractive in studying TPA in laser crystals. (C) 2000 Elsevier Science B.V. All rights reserved.

Calculations of cross sections of resonant two-photon transitions to the second excited 4f5d state in Pr3+: Y3Al5O12 using density matrix theory

The density matrix resonant two-photon absorption (TPA) theory applicable to laser crystals doped with rare earth ions is described. Using this theory, resonant TPA cross sections for transitions from the ground state to the second excited state of the 4f5d configuration in cm(4)s Pr3+:Y3Al5O12 are calculated. The peak value of TPA cross section calculated is 2.75 x 10(-50) cm(4)s which is very close to the previous experimental value 4 x 10(-50) cm(4) s. The good agreement of calculated data with measured values demonstrates that the density matrix resonant TPA theory can predict resonant TPA intensity much better than the standard second-order perturbation TPA theory.

Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory

LaC3n+ (n = 0, 1, 2) clusters have been studied using B3LYP (Becke 3-parameter-Lee-Yang-Parr) density functional method. The basis set is Dunning/ Huzinaga valence double zeta for carbon and [2s2p2d] for lanthanum, denoted LANL1DZ. Four isomers are presented for each cluster; two of them are edge binding isomers with C-2 upsilon symmetry, the other two are Linear chains with C-infinity upsilon symmetry. Meanwhile, two spin states for each isomer, that is, singlet and triplet for LaC3+, doublet and quartet for LaC3 and LaC32+, respectively, are also considered. Geometries, vibrational frequencies, infrared intensities, and other quantities are reported and discussed. The results indicate that at some spin states; the C-2 upsilon symmetry isomers are the dominant structures, while for the other spin states, linear isomers are energetically favored. (C) 1998 John Wiley & Sons, Inc.

Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be)

Using the density function theory within the generalized gradient approximation, the band structures of wurtzite ZnO, BeO and MgO have been calculated. The effective-mass parameters are fitted using the calculated eigenvalues. The Dresselhaus spin-orbit effect appears in the k[1 00] direction, and is zero in the high symmetry direction k[00 1]. The orderings of valence band split by the crystal-field and spin-orbit coupling in wurtzite ZnO, BeO and MgO are identified by analyzing the wave function characters calculated by projecting the wave functions onto p-state in the spherical harmonics. For wurtzite ZnO, the ordering of valence band is Still Gamma(7) > Gamma(9) > Gamma(7) due to the negative spin-orbit coupling splitting energy and the positive crystal-field splitting energy. Thus, the Thomas' conclusion is confirmed. For wurtzite BeO and MgO, although their orderings of valence bands are Gamma(7) > Gamma(9) > Gamma(7) too, the origins of their orderings are different from that of wurtzite ZnO. Zn1-x,YxO (Y = Mg, Be) doped with N and P atoms have been studied using first-principles method. The calculated results show that N atom doped in Zn1-x BexO has more shallow acceptor energy level with increasing the concentration of Be atom. (C) 2008 Elsevier B.V. All rights reserved.

A general theory on media with randomly distributed inclusions .1. The average field behaviors

In this paper, a theory is developed to calculate the average strain field in the materials with randomly distributed inclusions. Many previous researches investigating the average field behaviors were based upon Mori and Tanaka's idea. Since they were restricted to studying those materials with uniform distributions of inclusions they did not need detailed statistical information of random microstructures, and could use the volume average to replace the ensemble average. To study more general materials with randomly distributed inclusions, the number density function is introduced in formulating the average field equation in this research. Both uniform and nonuniform distributions of inclusions are taken into account in detail.

Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule

The equilibrium properties and potential energy curves of the ground electronic state of CaF have been calculated using the Brueckner Doubles calculation with a triples contribution added [BD(T)] and the gradient-corrected density functional theory with three-parameter exact exchange mixing (B3LY-P) method, with 6-311 + G*,6-311 + G(2df,2pd) and 6-311 + G(3df,3pd) basis sets. All the computational PECs are fitted to analytical potential energy functions using Murrell-Sorbie, Huxley and Tang-Toennies potentials. Based on this, the spectroscopic parameters are calculated, and then compared with some other theoretical and experimental data. (C) 2004 Elsevier B.V. All rights reserved.

Regularity of strain distribution in short-fiber/whisker reinforced composites

Based on studies on the strain distribution in short-fiber/whisker reinforced metal matrix composites, a deformation characteristic parameter, lambda is defined as a ratio of root-mean-square strain of the reinforcers identically oriented to the macro-linear strain along the same direction. Quantitative relation between lambda and microstructure parameters of composites is obtained. By using lambda, the stiffness moduli of composites with arbitrary reinforcer orientation density function and under arbitrary loading condition are derived. The upper-bound and lower-bound of the present prediction are the same as those from the equal-strain theory and equal-stress theory, respectively. The present theory provides a physical explanation and theoretical base for the present commonly-used empirical formulae. Compared with the microscopic mechanical theories, the present theory is competent for stiffness modulus prediction of practical engineering composites in accuracy and simplicity.

Computation of the ambiguity function for circularly symmetric pupils

A method of computing the ambiguity function (AF) for a circularly symmetric pupil function is presented. The AFs of a clear aperture and two shaded apertures are considered in detail and an explicit expression for the first of these AFs is given. We explain these results in the context of the well-known optical transfer function theory and show a primary application of these computations. A good analytic approximation is also introduced, providing an alternative method for calculating the AF, in a simpler way.

Quantum Confinement Effects and Electronic Properties of SnO2 Quantum Wires and Dots

On the basis of the density functional theory (DFT) within local density approximations (LDA) approach, we calculate the band gaps for different size SnO2 quantum wire (QWs) and quantum dots (QDs). A model is proposed to passivate the surface atoms of SnO2 QWs and QDs. We find that the band gap increases between QWs and bulk evolve as Delta E-g(wire) = 1.74/d(1.20) as the effective diameter d decreases, while being Delta E-g(dot) = 2.84/d(1.26) for the QDs. Though the similar to d(1.2) scale is significantly different from similar to d(2) of the effective mass result, the ratio of band gap increases between SnO2 QWs and QDs is 0.609, very close to the effective mass prediction. We also confirm, although the LDS calculations underestimate the band gap, that they give the trend of band gap shift as much as that obtained by the hybrid functional (PBE0) with a rational mixing of 25% Fock exchange and 75% of the conventional Perdew-Burke-Ernzerhof (PBE) exchange functional for the SnO2 QWs and QDs. The relative deviation of the LDA calculated band gap difference Lambda E-g compared with the corresponding PBE0 results is only within 5%. Additionally, it is found the states of valence band maximum (VBM) and conduction band minimum (CBM) of SnO2 QWs or QDs have a mostly p- and s-like envelope function symmetry, respectively, from both LDA and PBE0 calculations.

Optical properties of UO2 and PuO2

We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA) + U scheme. The main features in orbital-resolved partial density of states for occupied f and p orbitals, unoccupied d orbitals, and related gaps are well reproduced compared to experimental observations. Based on the satisfactory ground-state electronic structure calculations, the dynamical dielectric function and related optical spectra, i.e., the reflectivity, adsorption coefficient, energy-loss, and refractive index spectrum, are obtained. These results are consistent with the available experiments.

Electronic structure and optical gain of wurtzite ZnO nanowires

The electronic structure and optical gain of wurtzite ZnO nanowires are investigated in the framework of effective-mass envelope-function theory. We found that as the elliptical aspect ratio e increases to be larger than a critical value, the hole ground states may change from optically dark to optically bright. The optical gain of ZnO nanowires increases as the hole density increases. For elliptical wire with large e, the y-polarized mode gain can be several thousand cm(-1), while the x-poiarized mode gain may be 26 times smaller than the former, so they can be used as ultraviolet linearly polarized lasers. (C) 2008 American Institute of Physics.